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Development of a stability indicating high-performance liquid chromatography method for determination of cenobamate: study of basic degradation kinetics BMC Chem. (IF 4.6) Pub Date : 2024-04-13 Samah F. EL-Malla, Fotouh R. Mansour, Almoataz Bellah B. Elbastawissy, Samar H. Elagamy
This study presents a stability indicating high-performance liquid chromatography HPLC method for the determination of cenobamate (CNB) in presence of its main impurity (CNB H-impurity) and degradation products. The chromatographic separation was carried out on a Thermo BDS Hypersil-C18 column (150 × 4.6 mm; 5 μm) with a mobile phase consisting of a 50:50 (%v/v) ratio of methanol and purified water
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Hit discovery of potential CDK8 inhibitors and analysis of amino acid mutations for cancer therapy through computer-aided drug discovery BMC Chem. (IF 4.6) Pub Date : 2024-04-13 Raziye Aghahasani, Fereshteh Shiri, Hossein Kamaladiny, Fatemeh Haddadi, Somayeh Pirhadi
Cyclin-dependent kinase 8 (CDK8) has emerged as a promising target for inhibiting cancer cell function, intensifying efforts towards the development of CDK8 inhibitors as potential cancer therapeutics. Mutations in CDK8, a protein kinase, are also implicated as a primary factor associated with tumor formation. In this study, we identified potential inhibitors through virtual screening for CDK8 and
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A theoretical study on toluene oxidization by OH radical BMC Chem. (IF 4.6) Pub Date : 2024-04-12 Yumin Mao, Lijuan Yang, Siqi Liu, Yunchang Song, Mengchao Luo, Yongxue Guo
Toluene, a prominent member of volatile organic compounds (VOCs), exerts a substantial adverse influence on both human life and the environment. In the context of advanced oxidation processes, the ·OH radical emerges as a highly efficient oxidant, pivotal in the elimination of VOCs. This study employs computational quantum chemistry methods (G4MP2//B3LYP/6-311++G(d,p)) to systematically investigate
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Preparation and characterization of liquefied eggplant branch bio-based controlled-release fertilizer BMC Chem. (IF 4.6) Pub Date : 2024-04-12 Yanle Guo, Fengyuan Zhuang, Qunxiang Cui, Shugang Zhang, Zhenping Hao, Yiyun Shi, Hao Lu, Xiaoqing Shi
Bio-based coating materials have received increased attention because of their low-cost, environmentally friendly, and sustainable properties. In this paper, a novel coating material was developed to coat ureas using bio-based coating material derived from liquefied eggplant branches to form controlled-release ureas (CRUs). Also, the optimum proportion of liquefier was studied. Furthermore, dimethyl
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Amino-7,8-dihydro-4H-chromenone derivatives as potential inhibitors of acetylcholinesterase and butyrylcholinesterase for Alzheimer’s disease management; in vitro and in silico study BMC Chem. (IF 4.6) Pub Date : 2024-04-10 Ali Asadipour, Yaghoub Pourshojaei, Moein Mansouri, Elham Mahdavizadeh, Cambyz Irajie, Javad Mottaghipisheh, Ehsan Faghih-Mirzaei, Mohammad Mahdavi, Aida Iraji
In this article, we present the design and synthesis of amino-7,8-dihydro-4H-chromenone derivatives as possible inhibitors of acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) for the management of Alzheimer’s disease (AD). The target compounds were evaluated against AChE and BChE in vitro, and 4k exhibited good potency against BChE (IC50 = 0.65 ± 0.13 µM) compared with donepezil used as
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Reducing the effective dose of cisplatin using cobalt modified silver nano-hybrid as a carriers on MCF7 and HCT cell models BMC Chem. (IF 4.6) Pub Date : 2024-04-10 Amna H. Faid, Marwa A. Ramadan
Cancer is a deadly illness with a convoluted pathogenesis. The most prevalent restrictions that frequently result in treatment failure for cancer chemotherapy include lack of selectivity, cytotoxicity, and multidrug resistance. Thus, considerable efforts have been focused in recent years on the establishment of a modernistic sector termed nano-oncology, which offers the option of employing nanoparticles
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Synthesis, anticancer evaluation, molecular docking and ADME study of novel pyrido[4ʹ,3ʹ:3,4]pyrazolo[1,5-a]pyrimidines as potential tropomyosin receptor kinase A (TrKA) inhibitors BMC Chem. (IF 4.6) Pub Date : 2024-04-06 Nadia Hanafy Metwally, Emad Abdullah Deeb, Ibrahim Walid Hasani
The starting compound 3-amino-1,7-dihydro-4H-pyrazolo[4,3-c]pyridine-4,6(5H)-dione (1) is reacted with each of diketone and β-ketoester, forming pyridopyrazolo[1,5-a]pyrimidines 4a,b and 14a,b, respectively. The compounds 4 and 14 reacted with each of aromatic aldehyde and arenediazonium salt to give the respective arylidenes and arylhydrazo derivatives, respectively. The structure of the new products
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Nitrophenylpiperazine derivatives as novel tyrosinase inhibitors: design, synthesis, and in silico evaluations BMC Chem. (IF 4.6) Pub Date : 2024-04-05 Mehdi Asadi, Fahime Fayazi, Aida Iraji, Reyhaneh Sabourian, Homa Azizian, Mannan Hajimahmoodi, Bagher Larijani, Mohammad Mahdavi, Massoud Amanlou
A novel series of 4-nitrophenylpiperazine derivatives (4a–m) was designed and synthesized as potential tyrosinase inhibitors. Comprehensive characterization using 1H-NMR, 13C-NMR, CNH, and IR techniques was performed for all target compounds. Subsequently, the derivatives were evaluated for their inhibitory activity against tyrosinase. Among them, compound 4l, featuring an indole moiety at the N−1
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Therapeutic drug monitoring of six contraindicated/co-administered drugs by simple and green RP-HPLC-PDA; application to spiked human plasma BMC Chem. (IF 4.6) Pub Date : 2024-04-05 Nada Hesham, Maha A. Hegazy, Hebatallah A. Wagdy
Therapeutic drug monitoring is an important clinical testing of the drugs to monitor their concentrations in plasma in order to guarantee their optimal impact, and to avoid any side effects resulting from drug-drug interactions. A green reversed-phase high-performance liquid chromatographic method using a photodiode array detector (RP-HPLC-PDA) was developed for the simultaneous determination of three
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Green chemometric-assisted UV-spectrophotometric methods for the determination of favipiravir, cefixime and moxifloxacin hydrochloride as an effective therapeutic combination for COVID-19; application in pharmaceutical form and spiked human plasma BMC Chem. (IF 4.6) Pub Date : 2024-04-05 Eman A. Madbouly, Abdalla A. El-Shanawani, Sobhy M. El-adl, Ahmed S. Abdelkhalek
As pharmaceutical analysis progresses towards environmental sustainability, there is a growing need to enhance the safety and health conditions for analysts. Consequently, the incorporation of chemometrics into environmentally friendly analytical methods represents a promising approach. Favipiravir, cefixime, and moxifloxacin hydrochloride have been currently used in COVID-19 treatment. In this study
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Anticholinesterase activities of novel isoindolin-1,3-dione-based acetohydrazide derivatives: design, synthesis, biological evaluation, molecular dynamic study BMC Chem. (IF 4.6) Pub Date : 2024-04-01 Ahmad Nazarian, Fahime Abedinifar, Haleh Hamedifar, Mohammad Hashem Hashempur, Mohammad Mahdavi, Nima Sepehri, Aida Iraji
In pursuit of developing novel cholinesterase (ChE) inhibitors through molecular hybridization theory, a novel series of isoindolin-1,3-dione-based acetohydrazides (compounds 8a–h) was designed, synthesized, and evaluated as possible acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) inhibitors. In vitro results revealed IC50 values ranging from 0.11 ± 0.05 to 0.86 ± 0.02 µM against AChE
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Application of a magnetically separable Zr-MOF for fast extraction of palladium before its spectrophotometric detection BMC Chem. (IF 4.6) Pub Date : 2024-03-30 Amin Piri, Massoud Kaykhaii, Mostafa Khajeh, Ali Reza Oveisi
In this research, a novel magnetic zirconium-based metal-organic framework (Fe3O4@SiO2@MIP-202, MMOF), was fabricated, fully characterized, and applied for the batch-mode solid phase extraction of trace amounts of Pd2+ ions from water and wastewater samples before its spectrophotometric detection. Pd2+ ions were desorbed from MMOF by nitric acid and were complexed by treating with KI solution to have
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Enhancing the efficacy of nano-curcumin on cancer cells through mixture design optimization of three emulsifiers BMC Chem. (IF 4.6) Pub Date : 2024-03-30 Zahra Sayyar, Hoda Jafarizadeh-Malmiri
Curcumin, a vital bioactive compound found naturally, has diverse biological applications. However, a major limitation of curcumin is its low bioavailability caused by its limited solubility in water. Hence, it is possible to overcome this problem through preparing oil in water nanodispersion of curcumin that emulsifier can play key role to produce nanodispersion. In the present study, the effect of
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Determination of indoxyl sulfate by spectrofluorimetric method in human plasma through extraction with deep eutectic solvent BMC Chem. (IF 4.6) Pub Date : 2024-03-30 Samira Shafiee, Siavoush Dastmalchi, Afshin Gharekhani, Ali Shayanfar
A rapid and efficient analytical method was established to quantify indoxyl sulfate (IS) in plasma through extraction technique with a deep eutectic solvent (DES) and spectrofluorimetric method. DES (choline chloride: urea) was mixed with plasma samples for the extraction of IS, followed by the addition of dipotassium hydrogen phosphate (K2HPO4) solution to form an aqueous two-phase system. The fluorescence
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Antiplasmodial potential of phytochemicals from Citrus aurantifolia peels: a comprehensive in vitro and in silico study BMC Chem. (IF 4.6) Pub Date : 2024-03-30 Abeer H. Elmaidomy, Usama Ramadan Abdelmohsen, Ahmed M. Sayed, Faisal H. Altemani, Naseh A. Algehainy, Denisa Soost, Thomas Paululat, Gerhard Bringmann, Esraa M. Mohamed
Phytochemical investigation of Key lime (Citrus aurantifolia L., F. Rutaceae) peels afforded six metabolites, known as methyl isolimonate acetate (1), limonin (2), luteolin (3), 3ˋ-hydroxygenkwanin (4), myricetin (5), and europetin (6). The structures of the isolated compounds were assigned by 1D NMR. In the case of limonin (2), further 1- and 2D NMR experiments were done to further confirm the structure
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QSAR analysis of VEGFR-2 inhibitors based on machine learning, Topomer CoMFA and molecule docking BMC Chem. (IF 4.6) Pub Date : 2024-03-30 Hao Ding, Fei Xing, Lin Zou, Liang Zhao
VEGFR-2 kinase inhibitors are clinically approved drugs that can effectively target cancer angiogenesis. However, such inhibitors have adverse effects such as skin toxicity, gastrointestinal reactions and hepatic impairment. In this study, machine learning and Topomer CoMFA, which is an alignment-dependent, descriptor-based method, were employed to build structural activity relationship models of potentially
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Novel synthesis of new triazine sulfonamides with antitumor, anti-microbial and anti-SARS-CoV-2 activities BMC Chem. (IF 4.6) Pub Date : 2024-03-26 Reham A. Mohamed-Ezzat, Galal H. Elgemeie
Novel approach for synthesizing triazine sulfonamide derivatives is accomplished via reacting the sulfaguanidine derivatives with N-cyanodithioiminocarbonate. Further reaction of the novel triazine sulfonamide analogues with various secondary amines and anilines generated various substituted triazine sulfonamide analogues of promising broad-spectrum activities including anti-microbial, anti-tumor,
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Prospective virtual screening combined with bio-molecular simulation enabled identification of new inhibitors for the KRAS drug target BMC Chem. (IF 4.6) Pub Date : 2024-03-25 Amar Ajmal, Hind A Alkhatabi, Roaa M. Alreemi, Mubarak A. Alamri, Asaad Khalid, Ashraf N. Abdalla, Bader S. Alotaibi, Abdul Wadood
Lung cancer is a disease with a high mortality rate and it is the number one cause of cancer death globally. Approximately 12–14% of non-small cell lung cancers are caused by mutations in KRASG12C. The KRASG12C is one of the most prevalent mutants in lung cancer patients. KRAS was first considered undruggable. The sotorasib and adagrasib are the recently approved drugs that selectively target KRASG12C
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Comparing silver and gold nanoislands’ surface plasmon resonance for bisacodyl and its metabolite quantification in human plasma BMC Chem. (IF 4.6) Pub Date : 2024-03-23 Khadiga M. Kelani, Maha M. Ibrahim, Nesreen K. Ramadan, Eman S. Elzanfaly, Sherif M. Eid
Gold and silver nanoparticles have witnessed increased scientific interest due to their colourful colloidal solutions and exceptional applications. Comparing the localized surface plasmon resonance (LSPR) of gold and silver nanoparticles is crucial for understanding and optimizing their optical properties. This comparison informs the design of highly sensitive plasmonic sensors, aids in selecting the
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Iso-mukaadial acetate and ursolic acid acetate bind to Plasmodium Falciparum heat shock protein 70: towards targeting parasite protein folding pathway BMC Chem. (IF 4.6) Pub Date : 2024-03-18 Francis Opoku, Penny Govender, Addmore Shonhai, Mthokozisi BC Simelane
Plasmodium falciparum is the most lethal malaria parasite. P. falciparum Hsp70 (PfHsp70) is an essential molecular chaperone (facilitates protein folding) and is deemed a prospective antimalarial drug target. The present study investigates the binding capabilities of select plant derivatives, iso-mukaadial acetate (IMA) and ursolic acid acetate (UAA), against P. falciparum using an in silico docking
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Four chemometric models enhanced by Latin hypercube sampling design for quantification of anti-COVID drugs: sustainability profiling through multiple greenness, carbon footprint, blueness, and whiteness metrics BMC Chem. (IF 4.6) Pub Date : 2024-03-18 Noha S. Katamesh, Ahmed Emad F. Abbas, Shimaa A. Mahmoud
Montelukast sodium (MLK) and Levocetirizine dihydrochloride (LCZ) are widely prescribed medications with promising therapeutic potential against COVID-19. However, existing analytical methods for their quantification are unsustainable, relying on toxic solvents and expensive instrumentation. Herein, we pioneer a green, cost-effective chemometrics approach for MLK and LCZ analysis using UV spectroscopy
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Simultaneous determination of bromoxynil and MCPA in commercial samples and raw materials using reversed phase high performance liquid chromatography BMC Chem. (IF 4.6) Pub Date : 2024-03-16 Ahmed Yar, Tariq Mahmood Ansari, Faariah Rehman, Asad Raza, Umair Riaz, Rashid Iqbal, Amal M. Al-Mohaimeed, Wedad A. Al-onazi, Muhammad Rizwan
This study encompasses a quick, efficient, repeatable and reproducible analytical method for simultaneous determination of Bromoxynil (3, 5-Dibromo-4-hydroxybenzonitrile) and MCPA (2-methyl-4-chlorophenoxyacetic acid) using RP-HPLC with UV-Detector. Bromoxynil + MCPA is one of the most selective post emergent herbicide formulations for the control of important broad leaf weeds infesting small grains
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New thiazole, thiophene and 2-pyridone compounds incorporating dimethylaniline moiety: synthesis, cytotoxicity, ADME and molecular docking studies BMC Chem. (IF 4.6) Pub Date : 2024-03-14 Heba M. Metwally, Norhan M. Younis, Ehab Abdel-Latif, Ali El-Rayyes
Various sets of thiazole, thiophene, and 2-pyridone ring structures containing a dimethylaniline component were synthesized. Substituted thiazoles 2–3 and thiophenes 5–7 were produced by reacting thiocarbamoyl compound 4 with α-halogenated reagents in different basic conditions. Also, a series of 2-pyridone derivatives 9a–f substituted with dimethylaniline was synthesized through Michael addition of
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Thermodynamic investigation on the aqueous mixtures of choline chloride/propylene glycol deep eutectic solvent at T = (293.15 to 313.15) K BMC Chem. (IF 4.6) Pub Date : 2024-03-13 Aynaz Zarghampour, Parisa Jafari, Elaheh Rahimpour, Abolghasem Jouyban
This work focuses on physicochemical features of the choline chloride/propylene glycol deep eutectic solvent (DES) + water mixtures by determining their density values in mono- and mixed- states over various temperatures in the range of 293.15–318.15 K. The density data obtained from measurements were utilized for the computation of various quantities such as excess molar volumes, molar volume, apparent
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Utility of sustainable ratio derivative spectrophotometry for the concurrent assay of synergistic repurposed drugs for COVID-19 infections; Insilico pharmacokinetics proof BMC Chem. (IF 4.6) Pub Date : 2024-03-07 Sara I. Aboras, Ahmed A. Megahed, Fawzy El-Yazbi, Hadir M. Maher
The cutting-edge combination of fluvoxamine (FVM) and ivermectin (IVM) has been presented as a proposed dosage form for the treatment of COVID-19 infections in early diagnosed patients. The main objective of this work is to develop simple, sensitive, and efficient methods for the synchronous quantification of FVM and IVM without any prior separation. Four green UV-methods were employed for the synchronous
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Preparation and property analysis of antioxidant of carbazole derivatives BMC Chem. (IF 4.6) Pub Date : 2024-03-07 Zhi-quan Zhang, Bao-wei Zhu, Jing-yu Zhang, Hong Chen
Carbazole derivatives can be used as antioxidants in the lubricating oil industry. The alkylation of carbazole with 2-chloro-2-methylpropane and 2-bromopropane catalyzed by anhydrous aluminum chloride was studied. Initially, 3,6-di-iso-propylcarbazole and 3,6-di-tert-butylcarbazole were using dichloromethane and dibromomethane as solvents at room temperature, respectively. The synthesis conditions
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Voltammetric analysis of pholcodine on graphene-modified GNPs/PTs with green assessment BMC Chem. (IF 4.6) Pub Date : 2024-03-06 Nahla A. Abdelshafi, Hany W. Darwish, Ashwag S. Alanazi, Ibrahim A. Naguib, Hadeer H. Elkhouly, Nehal S. Khodary, Ekram H. Mohamed
Pholcodine, an anti-tussive medication widely used as an over-the-counter, OTC drug, has recently faced restrictions in several countries. This paper presents a sensitive electrochemical approach for pholcodine detection. The electrochemical method involved fabricating a graphene nanoplatelets electrode, incorporating polythiophene nanospheres polymer to promote electron transfer and increase the activated
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Exploration of newly synthesized azo-thiohydantoins as the potential alkaline phosphatase inhibitors via advanced biochemical characterization and molecular modeling approaches BMC Chem. (IF 4.6) Pub Date : 2024-03-06 Hafiz Muhammad Attaullah, Syeda Abida Ejaz, Pervaiz Ali Channar, Aamer Saeed, Rabail Ujan, Seema Zargar, Sajid Ali Channar, Reshma Sahito, Tanveer A. Wani, Qamar Abbas
In the current study, Azo-Thiohydantoins derivatives were synthesized and characterized by using various spectroscopic techniques including FTIR, 1H-NMR, 13C-NMR, elemental and HRMS analysis. The compounds were evaluated for alkaline phosphatase activity and it was observed that among all the synthesized compounds, derivative 7e exhibited substantial inhibitory activity (IC50 = 0.308 ± 0.065 µM), surpassing
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Sulfonate derivatives bearing an amide unit: design, synthesis and biological activity studies BMC Chem. (IF 4.6) Pub Date : 2024-03-06 You-hua Liu, Chang-kun Li, Mao-yu Nie, Fa-li Wang, Xiao-li Ren, Lin-hong Jin, Xia Zhou
Pest disasters which occurs on crops is a serious problem that not only cause crop yield loss or even crop failure but can also spread a number of plant diseases.Sulfonate derivatives have been widely used in insecticide and fungicide research in recent years. On this basis, a series of sulfonate derivatives bearing an amide unit are synthesized and the biological activities are evaluated. The bioassay
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In silico evaluation of a new compound incorporating 4(3H)-quinazolinone and sulfonamide as a potential inhibitor of a human carbonic anhydrase BMC Chem. (IF 4.6) Pub Date : 2024-03-04 Ahmed M. Alkaoud, Abbas I. Alakhras, Moez A. Ibrahim, S. K. Alghamdi, Rageh K. Hussein
The present study investigates the potential of a new compound containing sulfonamide and 4(3H)-quinazolinone to inhibit the hCA-IIX enzyme using in silico methods. Density functional theory-based calculations of electronic properties have been addressed through the analysis of frontier molecular orbitals, molecule electrostatic potential, and IR and UV–vis spectroscopy data. A molecular electrostatic
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Application of smart chemometric models for spectra resolution and determination of challenging multi-action quaternary mixture: statistical comparison with greenness assessment BMC Chem. (IF 4.6) Pub Date : 2024-03-02 Aya A. Mouhamed, Ahmed H. Nadim, Nadia M. Mostafa, Basma M. Eltanany
A multivariate spectrophotometric method is a potential approach that enables discrimination of spectra of components in complex matrices (e.g., pharmaceutical formulation) serving as a substitution method for chromatography. Four green smart multivariate spectrophotometric models were proposed and validated, including principal component regression (PCR), partial least-squares (PLS), multivariate
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Vancomycin and nisin-modified magnetic Fe3O4@SiO2 nanostructures coated with chitosan to enhance antibacterial efficiency against methicillin resistant Staphylococcus aureus (MRSA) infection in a murine superficial wound model BMC Chem. (IF 4.6) Pub Date : 2024-02-23 Mona Nasaj, Abbas Farmany, Leili Shokoohizadeh, Farid Aziz Jalilian, Reza Mahjoub, Ghodratollah Roshanaei, Alireza Nourian, Omid Heydari Shayesteh, Mohammadreza Arabestani
The objective of this research was to prepare some Fe3O4@SiO2@Chitosan (CS) magnetic nanocomposites coupled with nisin, and vancomycin to evaluate their antibacterial efficacy under both in vitro and in vivo against the methicillin-resistant Staphylococcus. aureus (MRSA). In this survey, the Fe3O4@SiO2 magnetic nanoparticles (MNPs) were constructed as a core and covered the surface of MNPs via crosslinking
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Receptor-based pharmacophore modeling, molecular docking, synthesis and biological evaluation of novel VEGFR-2, FGFR-1, and BRAF multi-kinase inhibitors BMC Chem. (IF 4.6) Pub Date : 2024-02-23 Heba T. Abdel-Mohsen, Marwa A. Ibrahim, Amira M. Nageeb, Ahmed M. El Kerdawy
A receptor-based pharmacophore model describing the binding features required for the multi-kinase inhibition of the target kinases (VEGFR-2, FGFR-1, and BRAF) were constructed and validated. It showed a good overall quality in discriminating between the active and the inactive in a compiled test set compounds with F1 score of 0.502 and Mathew’s correlation coefficient of 0.513. It described the ligand
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Design, synthesis, and molecular dynamics simulation studies of some novel kojic acid fused 2-amino-3-cyano-4H-pyran derivatives as tyrosinase inhibitors BMC Chem. (IF 4.6) Pub Date : 2024-02-22 Zahra Najafi, Maryam Zandi Haramabadi, Gholamabbas Chehardoli, Ahmad Ebadi, Aida Iraji
A novel series of kojic acid fused 2-amino-3-cyano-4H-pyran derivatives were synthesized via a multicomponent reaction involving kojic acid, benzyloxy benzaldehyde, and malonitrile as tyrosinase inhibitors. Subsequently, the structures of the compounds were characterized using FT-IR, 1H-, and 13C-NMR spectroscopic analyses. The designed compounds fall into three series: (1) 4-benzyloxy-phenyl kojopyran
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Determination of antihistaminic drugs alcaftadine and olopatadine hydrochloride via ion-pairing with eosin Y as a spectrofluorimetric and spectrophotometric probe: application to dosage forms BMC Chem. (IF 4.6) Pub Date : 2024-02-22 Sayed M. Derayea, Khalid M. Badr El-din, Ahmed S. Ahmed, Ahmed A. Khorshed, Mohamed Oraby
Four sensitive and fast analytical approaches relied on ion pairing with eosin Y were built up and evaluated using spectroscopy for determination of Alcaftadine and Olopatadine hydrochloride with high sensitivity and selectivity. Two spectrofluorimetric techniques were employed to observe the quenching effect of Alcaftadine or Olopatadine hydrochloride on the intrinsic fluorescence of eosin Y in a
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Computational design of anti-cancer peptides tailored to target specific tumor markers BMC Chem. (IF 4.6) Pub Date : 2024-02-22 Aisha Naeem, Nighat Noureen, Shaikha Khalid Al-Naemi, Jawaher Ahmed Al-Emadi, Muhammad Jawad Khan
Anti-cancer peptides (ACPs) are short peptides known for their ability to inhibit tumor cell proliferation, migration, and the formation of tumor blood vessels. In this study, we designed ACPs to target receptors often overexpressed in cancer using a systematic in silico approach. Three target receptors (CXCR1, DcR3, and OPG) were selected for their significant roles in cancer pathogenesis and tumor
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Application of α-bromination reaction on acetophenone derivatives in experimental teaching: a chemical innovation experiment engaging junior undergraduates BMC Chem. (IF 4.6) Pub Date : 2024-02-21 Yongguang Gao, Na Chen, Xiaoye Jiang, Xiaochun Yang
The α-bromination reaction of carbonyl compounds is a significant topic in the field of organic chemistry. However, due to the lack of suitable brominating reagents, the application of this reaction in undergraduate organic chemistry experiments is limited. In this study, three junior undergraduates successfully conducted an innovative experiment under the guidance of teachers. The bromination of various
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Development of an UPLC-MS/MS method for quantitative analysis of abexinostat levels in rat plasma and application of pharmacokinetics BMC Chem. (IF 4.6) Pub Date : 2024-02-20 Yige Yu, Jinyu Hu, Xiaohai Chen, Hua-lu Wu, Anzhou Wang, Congrong Tang
Broad-spectrum histone deacetylase inhibitors (HDACi) have excellent anti-tumor effects, such as abexinostat, which was a novel oral HDACi that was widely used in clinical treatment. The purpose of this study was to establish a rapid and reliable method for the detection of abexinostat concentrations in rat plasma using ultra-performance liquid chromatography tandem mass spectrometry (UPLC-MS/MS).
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Spectrophotometric resolution for quantitative analysis of aspirin and rivaroxaban combination therapy in biological fluids using simple and eco-friendly procedure BMC Chem. (IF 4.6) Pub Date : 2024-02-19 Heba M. Mohamed, Hebatallah M. Essam
Patients diagnosed with symptomatic peripheral artery disease (PAD) in the lower extremities have a higher likelihood of suffering from major vascular events. Recently, FDA has approved the combination therapy of aspirin (ASP) and rivaroxaban (ROX) to reduce acute limb ischemia and other comorbidities in (PAD) patients. Zero order and ratio absorption spectra were employed in three simple and accurate
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Synthesis and biological evaluation of titanium dioxide/thiopolyurethane composite: anticancer and antibacterial effects BMC Chem. (IF 4.6) Pub Date : 2024-02-17 Rana R. El Sadda, Mai S. Eissa, Rokaya K. Elafndi, Elhossein A. Moawed, Mohamed M. El-Zahed, Hoda R. Saad
Nanocomposites incorporating titanium dioxide (TiO2) have a significant potential for various industrial and medical applications. These nanocomposites exhibit selectivity as antimicrobial and anticancer agents. Antimicrobial activity is crucial for medical uses, including applications in food processing, packaging, and surgical instruments. Additionally, these nanocomposites exhibit selectivity as
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Novel tetrahydroisoquinolines as DHFR and CDK2 inhibitors: synthesis, characterization, anticancer activity and antioxidant properties BMC Chem. (IF 4.6) Pub Date : 2024-02-16 Eman M. Sayed, Etify A. Bakhite, Reda Hassanien, Nasser Farhan, Hanan F. Aly, Salma G. Morsy, Nivin A. Hassan
In this study, we synthesized new 5,6,7,8-tetrahydroisoquinolines and 6,7,8,9-tetrahydrothieno[2,3-c]isoquinolines based on 4-(N,N-dimethylamino)phenyl moiety as expected anticancer and/or antioxidant agents. The structure of all synthesized compounds were confirmed by spectral date (FT-IR, 1H NMR, 13C NMR) and elemental analysis. We evaluated the anticancer activity of these compounds toward two cell
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Iron oxide nanoparticles coated with Glucose and conjugated with Safranal (Fe3O4@Glu-Safranal NPs) inducing apoptosis in liver cancer cell line (HepG2) BMC Chem. (IF 4.6) Pub Date : 2024-02-15 Somayeh Mikaeili Ghezeljeh, Ali Salehzadeh, Somayeh Ataei-e Jaliseh
Magnetic nanoparticles can be considered a reliable tool for targeted drug delivery to cancer tissues. Based on this, in this study, the anticancer effect of iron oxide nanoparticles coated with glucose and conjugated with Safranal (Fe3O4@Glu-Safranal NPs) on a liver cancer cell line (HepG2) was investigated. Physicochemical properties of nanoparticles were characterized using FT-IR, XRD, VSM, EDS-mapping
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Synthesis and characterization of Cu-Doped ZnO nanostructures for UV sensing application BMC Chem. (IF 4.6) Pub Date : 2024-02-14 K. Al-heuseen, A. I. Aljameel, R. K. Hussein
In this work, Fabrication, and characterization of Cu-doped ZnO thin films deposited on porous silicon (PSi) substrates have been reported using electrochemical deposition (ECD) technique. The influence of Cu-doping concentrations on morphology, structure, and electrical characteristics of zinc oxide (ZnO) thin films were presented. X-ray diffraction analysis (XRD) has been used to characterize the
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An immunoinformatics and structural vaccinology approach to design a novel and potent multi-epitope base vaccine targeting Zika virus BMC Chem. (IF 4.6) Pub Date : 2024-02-13 Mohammed Ageeli Hakami
Zika virus is an infectious virus, that belongs to Flaviviridae family, which is transferred to humans through mosquito vectors and severely threatens human health; but, apart from available resources, no effective and secure vaccine is present against Zika virus, to prevent such infections. In current study, we employed structural vaccinology approach to design an epitope-based vaccine against Zika
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Novel quinazolines bearing 1,3,4-thiadiazole-aryl urea derivative as anticancer agents: design, synthesis, molecular docking, DFT and bioactivity evaluations BMC Chem. (IF 4.6) Pub Date : 2024-02-12 Sara Masoudinia, Marjaneh Samadizadeh, Maliheh Safavi, Hamid Reza Bijanzadeh, Alireza Foroumadi
A novel series of 1-(5-((6-nitroquinazoline-4-yl)thio)-1,3,4-thiadiazol-2-yl)-3-phenylurea derivatives 8 were designed and synthesized to evaluate their cytotoxic potencies. The structures of these obtained compounds were thoroughly characterized by IR, 1H, and 13C NMR, MASS spectroscopy and elemental analysis methods. Additionally, their in vitro anticancer activities were investigated using the MTT
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Discovery of dual kinase inhibitors targeting VEGFR2 and FAK: structure-based pharmacophore modeling, virtual screening, and molecular docking studies BMC Chem. (IF 4.6) Pub Date : 2024-02-12 Marwa A. Fouad, Alaa A. Osman, Noha M. Abdelhamid, Mai W. Rashad, Ashrakat Y. Nabawy, Ahmed M. El Kerdawy
VEGFR2 and FAK signaling pathways are interconnected and have synergistic effects on tumor angiogenesis, growth, and metastasis. Thus, instead of the conventional targeting of each of these proteins individually with a specific inhibitor, the present work aimed to discover novel dual inhibitors targeting both VEGFR2 and FAK exploiting their association. To this end, receptor-based pharmacophore modeling
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Electroreduction of divanillin to polyvanillin in an electrochemical flow reactor BMC Chem. (IF 4.6) Pub Date : 2024-02-08 Robin Kunkel, Maximilian Fath, Detlef Schmiedl, Volkmar M. Schmidt, Jens Tübke
The electrochemical conversion of biobased intermediates offers an attractive and sustainable process for the production of green chemicals. One promising synthesis route is the production of the total vanillin-based polymer polyvanillin, which can be produced by electrochemical pinacolization of divanillin (5–5´bisvanillyl). Divanillin can be easily enzymatically generated from vanillin, a renewable
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Eco-friendly, sensitive and inventive first derivative synchronous spectrofluorimetric determination of ciprofloxacin and phenylephrine in their pure form, single and combined eye drops BMC Chem. (IF 4.6) Pub Date : 2024-02-05 Neamat T. Barakat, Amina M. El-Brashy, Mona E. Fathy
A facile, sensitive, accurate and green spectrofluorimetric method was evolved for the assay of ciprofloxacin hydrochloride (CFX) and phenylephrine hydrochloride (PLN) in their co-formulated eye drops with their challengeable ratio of 30:1 for CFX and PLN, respectively. Such drops are clinically used for the treatment of eye bacterial infections. They relieve the symptoms of infection by stopping further
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Environmentally benign liquid chromatographic method for concurrent estimation of four antihistaminic drugs applying factorial design approach BMC Chem. (IF 4.6) Pub Date : 2024-01-30 Rana Ghonim, Manar M. Tolba, Fawzia Ibrahim, Mohamed I. El-Awady
In the last few decades, green analytical chemistry (GAC) has become a smart magical solution for the qualification and quantification of many drugs. In the current study, a direct, sensitive, and green RP-HPLC method was used to separate three anti-histaminic combinations rupatadine/montelukast, desloratadine/montelukast, fexofenadine/montelukast, and finally a mixture of rupatadine and its metabolite;
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Stability indicating eco-friendly quantitation of terbutaline and its pro-drug bambuterol using quantitative proton nuclear magnetic spectroscopy BMC Chem. (IF 4.6) Pub Date : 2024-01-30 Asmaa El-Sayed, Mohamed A. Sabry, Heba Elmansi, Manal Eid, Shereen Shalan
Quantitative 1H-NMR became an increasingly important issue in pharmaceutical analytical chemistry. This study used NMR spectroscopy to assay the bronchodilator drug terbutaline sulfate and its pro-drug bambuterol hydrochloride in pure form and pharmaceutical preparations. The technique proceeded using deuterium oxide (D2O) as an 1H-NMR solvent and phloroglucinol anhydrous as an internal standard (IS)
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Cluster energy prediction based on multiple strategy fusion whale optimization algorithm and light gradient boosting machine BMC Chem. (IF 4.6) Pub Date : 2024-01-30 Wu Wei, Li Mengshan, Wu Yan, Guan Lixin
Clusters, a novel hierarchical material structure that emerges from atoms or molecules, possess unique reactivity and catalytic properties, crucial in catalysis, biomedicine, and optoelectronics. Predicting cluster energy provides insights into electronic structure, magnetism, and stability. However, the structure of clusters and their potential energy surface is exceptionally intricate. Searching
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Adsorptive removal of heavy metals from wastewater using Cobalt-diphenylamine (Co-DPA) complex BMC Chem. (IF 4.6) Pub Date : 2024-01-29 Mesfin Yimer, Shagufi Naz Ansari, Biniyam Abdu Berehe, Krishna Kanthi Gudimella, Gangaraju Gedda, Wubshet Mekonnen Girma, Nazim Hasan, Shadma Tasneem
Heavy metals like Cadmium, Lead, and Chromium are the pollutants emitted into the environment through industrial development. In this work, a new diphenylamine coordinated cobalt complex (Co-DPA) has been synthesized and tested for its efficiency in removing heavy metals from wastewater, and its adsorption capacity was investigated. The effectiveness of heavy metals removal by Co-DPA was evaluated
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N′-(Furan-2-ylmethylene)-2-hydroxybenzohydrazide and its metal complexes: synthesis, spectroscopic investigations, DFT calculations and cytotoxicity profiling BMC Chem. (IF 4.6) Pub Date : 2024-01-28 Nasser M. Hosny, Ghada Samir, Mohamed H. Abdel-Rhman
The ligand, N′-(furan-2-ylmethylene)-2-hydroxybenzohydrazide (H2L), was synthesized characterized through various spectral studies which cleared out that the free ligand existed in keto form. The ligand upon reaction with Cu(II), Co(II), Ni(II) and Zn(II) acetates yielded complexes with stoichiometric ratio 1:2 (M:L) which has been validated through the elemental and mass spectral measurements. The
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Experimental and theoretical studies of the efficiency of metal–organic frameworks (MOFs) in preventing aluminum corrosion in hydrochloric acid solution BMC Chem. (IF 4.6) Pub Date : 2024-01-28 Abd El-Aziz S. Fouda, Safaa Eldin H. Etaiw, Dina M. Abd El-Aziz, Ahmed A. El-Hossiany, Usama A. Elbaz
Aluminum corrosion inhibitors “{[CuI (CN)2(phen) CuII (CN)2(phen)]5H2O},(MOF1) and {[CuI(CN)2(phen)CuII(CN)2(phen)]5H2O}@TiO2 (MOF1@TiO2) were studied in one molar HCl solution”. The ML results for three different temperatures (25–45 °C) were compared with the results of PDP and EIS analyses. The adsorption of inhibitors on Al surfaces has been calculated and discussed by a Langmuir isotherm. The inhibitors
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Development of chromatographic methods to determine multivitamins formulation depending on their solubility and polarity: comparative study using three greenness assessment tools BMC Chem. (IF 4.6) Pub Date : 2024-01-27 Sara Abdel Basset Galal, Eman Saad Elzanfaly, Emad Mohamed Hussien, Enas Abdel Hakim Amer, Hala Elsayed Zaazaa
High performance liquid chromatography is one of the techniques of choice for the separation and quantitative determination of drugs in mixture form. Ipriflavone, ascorbic acid, pyridoxine, vitamin D3, and lysine are formulated together as an adjuvant combination in osteoporosis. In this work, we developed and validated two complementary high performance liquid chromatographic methods to determine
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Chromatographic analysis of triple cough therapy; bromhexine, guaiafenesin and salbutamol and pharmaceutical impurity: in-silico toxicity profile of drug impurity BMC Chem. (IF 4.6) Pub Date : 2024-01-27 Marco M. Z. Sharkawi, Mark T. Safwat, Eglal A. Abdelaleem, Nada S. Abdelwahab
Bromhexine (BR), guaiafenesin (GUF) and salbutamol (SAL) are formulated as Ventocough syrup® (with and without sugar), labeled to contain propyl paraben and sodium benzoate as inactive ingredients. They are used to make coughing more productive and easier. A crucial element and a major issue in the pharmaceutical industry is the control of organic related impurities to obtain safe and effective treatment
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Development of a green synchronous spectrofluorimetric technique for simultaneous determination of Montelukast sodium and Bilastine in pharmaceutical formulations BMC Chem. (IF 4.6) Pub Date : 2024-01-25 Sayed M. Derayea, Khalid M. Badr El-Din, Ahmed S. Ahmed, Ahmed A. Khorshed, Mohamed Oraby
For the treatment of rhinitis and asthma, a combination of Montelukast sodium and Bilastine has just been approved. Based on the first derivative of synchronous fluorescence, the current work developed a green, highly accurate, sensitive, and selective spectroscopic approach for estimating Montelukast sodium and Bilastine in pharmaceutical dosage form without previous separation. The selected technique
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The effectiveness of multivariate and univariate spectrophotometric techniques for the concurrent estimation of ornidazole and ciprofloxacin HCl in tablet formulation and spiked serum: estimating greenness and whiteness profile BMC Chem. (IF 4.6) Pub Date : 2024-01-23 Amir A. Sakur, Duaa Al Zakri
In this manuscript, the effectiveness of multivariate and univariate tools in conjunction with spectrophotometric techniques was evaluated for the concurrent analysis of ciprofloxacin (CI) and ornidazole (OR) in prepared mixtures, tablets, and human serum. The artificial neural network was chosen as the multivariate Technique. Bayesian regularization (trainbr) and Levenberg–Marquardt algorithms (trainlm)
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Blood proteins self-assembly, staphylococcal enterotoxins-interaction, antibacterial synergistic activities of biogenic carbon/FeSO4/Cu/CuO nanocomposites modified with three antibiotics BMC Chem. (IF 4.6) Pub Date : 2024-01-23 Mehran Alavi, Nasser Karimi
Nanocomposites based on copper, iron, and carbon materials are novel nanomaterials with both antibacterial and biocompatibility properties considerable to fight against multidrug-resistant bacteria. In this study, phytogenic carbon/FeSO4/Cu/CuO nanocomposites modified by three antibiotics including tetracycline, amoxicillin, and penicillin were employed to hinder antibiotic resistant bacteria of Escherichia
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AQbD TLC-densitometric method approach along with green fingerprint and whiteness assessment for quantifying two combined antihypertensive agents and their impurities BMC Chem. (IF 4.6) Pub Date : 2024-01-22 Hend M. Nagieb, Nada S. Abdelwahab, Maha M. Abdelrahman, Hala E. Zaazaa, Nermine S. Ghoniem
Preserving the environment, reducing the amount of waste resulting from chemical trials, and reducing the amount of energy consumed have currently become a pivotal global trend. An analytical quality by design (AQbD) based eco-friendly TLC-densitometric method was implemented for quantifying two antihypertensive agents, captopril (CPL) and hydrochlorothiazide (HCZ), along with their impurities; captopril