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Insights into the G‐quadruplex DNA interaction landscape: Comparative analysis of anionic Zn(II) and Co(II) phthalocyanine‐tetrasulfonate complexes J. Mol. Recognit. (IF 2.7) Pub Date : 2024-03-13 Efkan Bağda
G‐quadruplexes play a pivotal role in regulating various cellular processes, including gene expression and replication, making them essential structures in understanding, and manipulating cellular functions. The development of G‐quadruplex ligands holds significant promise in therapeutic and research applications, offering targeted tools to modulate G‐quadruplex structures and potentially influence
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Editorial: The Journal of Molecular Recognition: Changing of the guard J. Mol. Recognit. (IF 2.7) Pub Date : 2024-03-12 Rebecca C. Wade
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Marc van Regenmortel, personal recollections on a forward‐thinking editor J. Mol. Recognit. (IF 2.7) Pub Date : 2024-03-05 Jean‐Luc Pellequer, Eric Westhof
Marc van Regenmortel was the Editor‐in‐Chief of the Journal of Molecular Recognition for the last 25 years. Without attempting to summarize Marc's exceptional career and achievements, we would like to tell the story of the tortuous and contingent path to the unravelling of a key molecular recognition process in antigenicity. Life is indeed full of contingencies and scientific life, full of meetings
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Marc H. V. van Regenmortel, a virtual friend and a real colleague J. Mol. Recognit. (IF 2.7) Pub Date : 2024-02-29 Vladimir N. Uversky
CONFLICT OF INTEREST STATEMENT The author has no relevant financial or non-financial interests to disclose.
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Tenth International AFMBioMed Conference on AFM in Life Sciences and Medicine, August 30–September 2, 2022, Nagoya‐Okasaki, Japan J. Mol. Recognit. (IF 2.7) Pub Date : 2024-02-28 Takayuki Uchihashi, Felix Rico, Jean‐Luc Pellequer
CONFLICT OF INTEREST STATEMENT The authors declare no conflicts of interest.
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Utilizing fab fragment‐conjugated surface plasmon resonance‐based biosensor for detection of SalmonellaEnteritidis J. Mol. Recognit. (IF 2.7) Pub Date : 2024-02-24 Esma Eser, Okan Öner Ekiz, H. İbrahim Ekiz
Although antibodies, a key element of biorecognition, are frequently used as biosensor probes, the use of these large molecules can lead to adverse effects. Fab fragments can be reduced to allow proper antigen‐binding orientation via thiol groups containing Fab sites that can directly penetrate Au sites chemically. In this study, the ability of the surface plasmon resonance (SPR) sensor to detect Salmonella
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Biophysical and structural characterization of tetramethrin serum protein complex and its toxicological implications J. Mol. Recognit. (IF 2.7) Pub Date : 2024-02-17 Pratik Singh, Priyanka Gopi, Majji Sai Sudha Rani, Shweta Singh, Prateek Pandya
Tetramethrin (TMT) is a commonly used insecticide and has a carcinogenic and neurodegenerative effect on humans. The binding mechanism and toxicological implications of TMT to human serum albumin (HSA) were examined in this study employing a combination of biophysical and computational methods indicating moderate binding affinity and potential hepato and renal toxicity. Fluorescence quenching experiments
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Investigation of steric hindrance effect on the interactions between four alkaloids and HSA by isothermal titration calorimetry and molecular docking J. Mol. Recognit. (IF 2.7) Pub Date : 2024-01-08 Xinluan Lv, Wenjin Li, Miao Zhang, Ruiyong Wang, Junbiao Chang
The binding of four alkaloids with human serum albumin (HSA) was investigated by isothermal titration calorimetry (ITC), spectroscopy and molecular docking techniques. The findings demonstrated that theophylline or caffeine can bind to HAS, respectively. The number of binding sites and binding constants are obtained. The binding mode is a static quenching process. The effects of steric hindrance, temperature
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Spectroscopic, computational, cytotoxicity, and docking studies of 6-bromobenzimidazole as anti-breast cancer agent J. Mol. Recognit. (IF 2.7) Pub Date : 2024-01-03 V. S. Kunjumol, S. Jeyavijayan, S. Sumathi, N. Karthik
6-Bromobenzimidazole (6BBZ) has been calculated in this study utilizing the 6-311++G(d,p) basis set and the Becke-3-Lee-Yang-Parr density functional approaches. The basic frequencies and geometric optimization are known. FTIR, FT-Raman, and UV–Vis spectra of the substance are compared between its computed and observed values. The energy gap between highest occupied molecular orbital–lowest unoccupied
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Immune infiltration is associated with pan-cancer prognostic biomarker RING finger protein 187 J. Mol. Recognit. (IF 2.7) Pub Date : 2024-01-02 Xin-Tong Fan, Bing-Fang Gao, Xiao-Fei Wang, Kai Zhou, Ying Zhao, Jie Yuan
Cancer is associated with the highest mortality rate globally. While life-saving screening and treatments exist, better awareness is needed. RNF187, an E3 ligase regulating biological processes, belongs to the RING domain-containing E3 ligase family. RNF187 may serve as an oncogene due to abnormal expression in tumors. However, its association with immune infiltration and prognosis across various cancers
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Nucleic acid-based electrochemical biosensor for detection of influenza B by gold nanoparticles J. Mol. Recognit. (IF 2.7) Pub Date : 2023-12-21 Isar Yahyavi, Fahime Edalat, Neda Pirbonyeh, Arash Letafati, Naghmeh Sattarahmady, Hossein Heli, Afagh Moattari
The influenza virus is a pervasive pathogen that exhibits increased prevalence during colder seasons, resulting in a significant annual occurrence of infections. Notably, pharmaceutical interventions effective against influenza A strains often exhibit limited efficacy against influenza B variants. Against this backdrop, the need for innovative approaches to accurately and swiftly differentiate and
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Thermodynamic and structural investigation of the interaction of quaternized 2,3-octakis-[(2-mercaptopyridine)phthalocyaninato] copper (II) sulfate (CuPc) with parallel and hybrid type G-quadruplex J. Mol. Recognit. (IF 2.7) Pub Date : 2023-12-21 Gamze Şahin, Esra Bağda, Özge Göktuğ Temiz, Efkan Bağda, Ebubekir Ayhan, Mahmut Durmuş
G-quadruplexes are important drug targets and get attention due to their existence in telomere, ribosomal DNA, promoter regions of some oncogenes, and the untranslated regions of mRNA. Due to the biological roles of G-quadruplexes, investigating of the G-quadruplex–small molecule interaction is essential. The primary motivation for these studies is the possibility of inhibiting cell functions associated
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An integrated docking and molecular dynamics simulation approach to discover potential inhibitors of activin receptor-like kinase 1 J. Mol. Recognit. (IF 2.7) Pub Date : 2023-12-06 Deeba Shamim Jairajpuri, Taj Mohammad, Afzal Hussain, Samira Amir, Urooj Fatima, Mohamed F. AlAjmi, Dharmendra Kumar Yadav, Md. Imtaiyaz Hassan
Activin receptor-like kinase 1 (ALK1) is a transmembrane receptor involved in crucial signaling pathways associated with angiogenesis and vascular development. Inhibition of ALK1 signaling has emerged as a promising therapeutic strategy for various angiogenesis-related diseases, including cancer and hereditary hemorrhagic telangiectasia. This study aimed to investigate the potential of phytoconstituents
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Structure-based improvement of the binding affinity and recognition specificity of peptide competitors to target pediatric IL-5R/IL-5 interaction by gluing halogen bonds at their complex interface J. Mol. Recognit. (IF 2.7) Pub Date : 2023-11-21 Peipei Chu, Yeping Sheng, Chentao Shen, Yalin Xia, Lingjun Kong, Jiefan Sun
Human interleukin-5 (IL-5) cytokine mediates the development of eosinophils and is involved in a variety of immune inflammatory responses that play a major role in the pathogenesis of childhood asthma, leukemia, and other pediatric allergic diseases. The immunomodulatory cytokine functions by binding to its cognate cell surface receptor IL-5R in a sheet-by-sheet manner, which can be conformationally
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Understanding the riddle of amine oxidase flavoenzyme reactivity on the stereoisomers of N-methyl-dopa and N-methyl-tyrosine J. Mol. Recognit. (IF 2.7) Pub Date : 2023-11-15 Oriol Gracia Carmona, Majd Lahham, Peter Poliak, Dominic Goj, Eva Frießer, Silvia Wallner, Peter Macheroux, Chris Oostenbrink
Enzymes are usually stereospecific against chiral substrates, which is commonly accepted for the amine oxidase family of enzymes as well. However, the FsqB (fumisoquin biosynthesis gene B) enzyme that belongs to the family of sarcosine oxidase and oxidizes L-N-methyl-amino acids, shows surprising activity for both enantiomers of N-methyl-dopa. The aim of this study is to understand the mechanism behind
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Identification of mitogen-activated protein kinase 7 inhibitors from natural products: Combined virtual screening and dynamic simulation studies J. Mol. Recognit. (IF 2.7) Pub Date : 2023-11-13 Bandar Alharbi, Lina I. Alnajjar, Hassan H. Alhassan, Shama Khan, Talha Jawaid, Bekhzod S. Abdullaev, Nawaf Alshammari, Dharmendra Kumar Yadav, Mohd Adnan, Anas Shamsi
Mitogen-activated protein kinase 7 (MAPK7) is a serine/threonine protein kinase that belongs to the MAPK family and plays a vital role in various cellular processes such as cell proliferation, differentiation, gene transcription, apoptosis, metabolism, and cell survival. The elevated expression of MAPK7 has been associated with the onset and progression of multiple aggressive tumors in humans, underscoring
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The metabolic fingerprint of chronic hepatitis C progression: Metabolome shifts and cutting-edge diagnostic options J. Mol. Recognit. (IF 2.7) Pub Date : 2023-11-02 Amar Deep, Suchit Swaroop, Durgesh Dubey, Atul Rawat, Ajay Verma, Bikash Baisya, Rashmi Parihar, Amit Goel, Sumit Rungta
Hepatitis C virus infection causes chronic diseases such as cirrhosis and hepatocellular carcinoma. Metabolomics research has been shown to be linked to pathophysiologic pathways in liver illnesses. The aim of this study was to investigate the serum metabolic profile of patients with chronic hepatitis C (CHC) infection and to identify underlying mechanisms as well as potential biomarkers associated
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A brief account of evolution of assays to study carbohydrate—protein interaction J. Mol. Recognit. (IF 2.7) Pub Date : 2023-10-20 Suhas Ballal
Molecular recognition remains one of the most desirable means of cellular communication. Each cell offers a unique surface pattern of biomolecules that makes it very specific about the nature of molecules that interact with the cell. Protein–glycan interaction has been one of the most common forms of cell signaling. Glycans expressed on the cell surface interact with an exogenous protein, and in many
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Non-enzymatic glycation and aggregation of camel immunoglobulins induce breast cancer cell proliferation J. Mol. Recognit. (IF 2.7) Pub Date : 2023-10-17 Nouf O. Alafaleq, Ghaida I. Alruwaished, Mohd Shahnawaz Khan, Samia T. Al-Shouli, Ahmed H. Mujamammi, Essa M. Sabi, Khalid M. Sumaily, Mohammed Almansour, Majed S. Alokail
Glycation of biomolecules results in the formation of advanced glycation end products (AGEs). Immunoglobulin G (IgG) has been implicated in the progression of various diseases, including diabetes and cancer. This study purified three IgG subclasses (IgG1, IgG2, and IgG3) from Camelus dromedarius colostrum using ammonium sulfate fractionation and chromatographic procedures. SDS-PAGE was performed to
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Carbonic anhydrase inhibition by antiviral drugs in vitro and in silico J. Mol. Recognit. (IF 2.7) Pub Date : 2023-10-08 Cüneyt Türkeş
Enzyme inhibition is a commonly utilized method for controlling enzymatic activity in various physiologically relevant biological systems. Herein, the selected five active antiviral drugs, abacavir, emtricitabine, lamivudine, ribavirin, and ritonavir, were assayed as inhibitors of two human isoforms of the metalloenzyme carbonic anhydrase (hCA, EC 4.2.1.1) involved in various physiological/pathological
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Elucidating the molecular role of MUC5B in progressive lung adenocarcinoma: Prospects for early diagnosis J. Mol. Recognit. (IF 2.7) Pub Date : 2023-10-07 Gayathri Ashok, Abirami Soundararajan, Anand Anbarasu, Sudha Ramaiah
Gel-forming mucin MUC5B is significantly deregulated in lung adenocarcinoma (LUAD), however, its role in tumor progression is not yet clearly understood. Here, we used an integrated computational-pipeline-initiated with gene expression analysis followed by network, functional-enrichment, O-linked glycosylation analyses, mutational profiling, and immune cell infiltration estimation to functionally characterize
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Design, synthesis, biological activities, and evaluation of molecular docking-dynamics studies of new thiosemicarbazones that may be effective against Alzheimer's disease J. Mol. Recognit. (IF 2.7) Pub Date : 2023-09-18 Neslihan Conger, Derya Osmaniye, Begüm Nurpelin Sağlık, Serkan Levent, Yusuf Ozkay, Zafer Asım Kaplancıklı
Donepezil is one of the most used drugs in the treatment of Alzheimer's disease. Its activity as an AChE inhibitor makes new studies with these enzyme inhibitors attractive. For this purpose, in this study, 12 compounds including thiosemicarbazone pharmacophore, have been synthesized for the treatment of the Alzheimer's disease. 3,4-Dimethoxybenzene or 1,3-benzodioxolone rings were used for the PAS
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Investigation of α-glucosidase and α-amylase inhibitory effects of phenoxy chalcones and molecular modeling studies J. Mol. Recognit. (IF 2.7) Pub Date : 2023-09-18 Bedriye Seda Kurşun-Aktar, Şevki Adem, Gizem Tatar-Yilmaz, Zeyad Adıl Hameed Hameed, Emine Elçin Oruç-Emre
Diabetes mellitus is one of the most critical health problems affecting the quality of life of people worldwide, especially in developing countries. According to the World Health Organization reports, the number of patients with diabetes is approximately 420 million, and this number is estimated to be 642 million in 2040. There are 2 main types of diabetes: Type 1 (T1DM), where the body cannot produce
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LncRNA-associated competing endogenous RNA network analysis uncovered key lncRNAs involved in temozolomide resistance and tumor recurrence of glioblastoma J. Mol. Recognit. (IF 2.7) Pub Date : 2023-09-18 Rojalin Nayak, Bibekanand Mallick
Temozolomide (TMZ) is a common alkylating chemotherapeutic agent used to treat brain tumors such as glioblastoma multiforme (GBM) and anaplastic astrocytoma. GBM patients develop resistance to this drug, which has an unclear and complicated molecular mechanism. The competing endogenous RNAs (ceRNAs) play critical roles in tumorigenesis, drug resistance, and tumor recurrence in cancers. This study aims
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P2Y12 receptor residues crucial for thrombosis regulation J. Mol. Recognit. (IF 2.7) Pub Date : 2023-09-11 M. Vidhya
Thrombosis, or the formation of blood clots, can lead to serious medical conditions such as stroke, heart attack, and deep vein thrombosis. The purinoreceptor P2Y12 plays a critical role in the thrombotic pathway and is targeted for therapy to prevent clot formation. However, it is essential to balance the regulation of thrombosis to avoid adverse situations. This study focuses on the P2Y12 receptor
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Gossypin mitigates oxidative damage by downregulating the molecular signaling pathway in oleic acid-induced acute lung injury J. Mol. Recognit. (IF 2.7) Pub Date : 2023-09-11 Busra Dincer, Irfan Cinar, Huseyin Serkan Erol, Beste Demirci, Funda Terzi
One of the leading causes of acute lung injury, which is linked to a high death rate, is pulmonary fat embolism. Increases in proinflammatory cytokines and the production of free radicals are related to the pathophysiology of acute lung injury. Antioxidants that scavenge free radicals play a protective role against acute lung injury. Gossypin has been proven to have antioxidant, antimicrobial, and
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Spectroscopic, quantum chemical investigation and molecular docking studies on N-(2-benzoylamino) phenyl benzamide: A novel SARS-CoV-2 drug J. Mol. Recognit. (IF 2.7) Pub Date : 2023-09-11 S. Pushpam, S. Christopher Jeyaseelan, R. Jesintha Rani, Shamima Hussain, A. Milton Franklin Benial
The present work describes the structural and spectral properties of N-(2-benzoylamino) phenyl benzamide (NBPB). The geometrical parameters of NBPB molecule such as bond lengths, bond angles and dihedral angles are calculated and compared with experimental values. The assigned vibrational wave numbers are in good agreement with the experimental FTIR and FT Raman spectra. The vibrational frequency of
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Elucidating the significance of molecular interaction between sulphur doped zinc oxide nanoparticles and serum albumin using multispectroscopic approach J. Mol. Recognit. (IF 2.7) Pub Date : 2023-09-11 Mallappa Mahanthappa, Mohammed Azharuddin Savanur, Jagadish Ramu, Asma Tatagar
Ingenious nanomaterials with improved biocompatibility and multifunctional properties are gaining vital significance in biomedical applications, including advanced drug delivery and nanotheranostics. In a biological system, these nanoparticles interact with serum proteins forming a dynamic corona that affects their biological or toxicological properties producing undesirable effects. Thus, the current
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Cheminformatics and systems pharmacology approaches to unveil the potential plant bioactives to combat COVID-19 J. Mol. Recognit. (IF 2.7) Pub Date : 2023-09-02 Dhivyadharshini Muralitharan, Venkatramanan Varadharajan, Baskar Venkidasamy
COVID-19 was a global pandemic in the year 2020. Several treatment options failed to cure the disease. Thus, plant-based medicines are becoming a trend nowadays due to their less side effects. Bioactive chemicals from natural sources have been utilised for centuries as treatment options for a variety of ailments. To find out the potent bioactive compounds to counteract COVID-19, we use systems pharmacology
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β-Lactoglobulin variants as potential carriers of pramoxine: Comprehensive structural and biophysical studies J. Mol. Recognit. (IF 2.7) Pub Date : 2023-08-23 Piotr Bonarek, Dorota Mularczyk, Joanna I. Loch, Katarzyna Kurpiewska, Marta Dziedzicka-Wasylewska
β-Lactoglobulin (BLG) is a member of the lipocalin family. As other proteins from this group, BLG can be modified to bind specifically compounds of medical interests. The aim of this study was to evaluate the role of two mutations, L39Y and L58F, in the binding of topical anesthetic pramoxine (PRM) to β-lactoglobulin. Circular dichroism spectroscopy, isothermal titration calorimetry (ITC), and X-ray
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Electrochemical sensor based on molecularly imprinted copolymer for selective and simultaneous determination of riboflavin, dopamine, and L-tryptophan J. Mol. Recognit. (IF 2.7) Pub Date : 2023-08-21 Nagham Mahdi, Mahmoud Roushani, Zahra Mirzaei Karazan
This research shows the exact detection of riboflavin (RF), dopamine (DA), and L-tryptophan (Trp) through molecularly imprinted polymer (MIP) based on the electropolymerization method. MIP was placed on the surface of the glassy carbon electrode (GCE) by electropolymerization of monomers such as catechol and para-aminophenol, in the presence of all three analytes. The introduced sensor was investigated
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Green synthesis of silver nanoparticles mediated Azadirachta indica extract and study of their characterization, molecular docking, and antibacterial activity J. Mol. Recognit. (IF 2.7) Pub Date : 2023-08-18 Ashish A. Gawai, Amol R. Kharat, Shivani S. Chorge, Sachin A. Dhawale
The green production of silver nanoparticles (AgNPs) produces AgNPs with minimum influence on the environment by using plant components such as alkaloids, carbohydrates, lipids, enzymes, flavonoids, terpenoids, and polyphenols as reducing agents. In the present investigation, Azadirachta indica leaf extract was used to form AgNPs from a 1 mM silver nitrate solution. The plan proved to be incredibly
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Mechanistic insights into the inhibition of human placental glutathione S-transferase P1-1 by abscisic and gibberellic acids: An integrated experimental and computational study J. Mol. Recognit. (IF 2.7) Pub Date : 2023-08-09 Mohammad Abu Zaid, Ozlem Dalmizrak, Kerem Teralı, Nazmi Ozer
The interactions of the classic phytohormones gibberellic acid (gibberellin A3, GA3) and abscisic acid (dormin, ABA), which antagonistically regulate several developmental processes and stress responses in higher plants, with human placental glutathione S-transferase P1-1 (hpGSTP1-1), an enzyme that plays a role in endo- or xenobiotic detoxification and regulation of cell survival and apoptosis, were
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In silico identification and analysis of potential inhibitors for acid phosphatase, HppA from Helicobacter pylori J. Mol. Recognit. (IF 2.7) Pub Date : 2023-08-08 Rinki Sisodia, Pooja Anjali Mazumdar, Chaithanya Madhurantakam
Helicobacter pylori is the most common cause of gastric ulcers and is associated with gastric cancer. The enzyme HppA of class C nonspecific acid phosphohydrolases (NSAPs) of H. pylori plays a crucial role in the electron transport chain. Herein, we report an in silico homology model of HppA consisting of a monomeric α + β model. A high throughput structure-based virtual screening approach yielded
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Investigation of the effects of some pesticides on carbonic anhydrase isoenzymes J. Mol. Recognit. (IF 2.7) Pub Date : 2023-08-08 Aybike Baltacı, Kubra Cıkrıkcı, Nahit Gençer
The aim of this study was to investigate the inhibitory effects of some pesticides known to have harmful effects on human health on carbonic anhydrase isoenzymes. Therefore, carbonic anhydrase isoenzymes (hCA I and II) were purified from human erythrocytes. The isoenzymes were purified from human erythrocytes by using an affinity column that has the chemical structure of Sepharose-4B-4-(6-amino-he
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Investigation of the binding interactions mechanism between zein with chrysin by multispectroscopic techniques J. Mol. Recognit. (IF 2.7) Pub Date : 2023-07-16 Xue Gao, Ruiquan Qi, Ye Cheng, Junliang Chen, Yin He, Yitong Mao, Xiangyu Cao
As a natural carrier protein, zein was intensively studied for the construction of a flavonoid delivery system. Chrysin has presented superior tumor-resistant, anti-inflammatory, and anti-oxidation potentials among the flavonoid candidates in clinical practice. However, due to inadequate research, the binding mechanism and structural affinity of zein to chrysin are still indeterminate. Therefore, multispectral
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Cry11Aa and Cyt1Aa exhibit different structural orders in crystal topography J. Mol. Recognit. (IF 2.7) Pub Date : 2023-07-20 Shu-wen W. Chen, Jean-Marie Teulon, Jean-Luc Pellequer
Cry11Aa and Cyt1Aa are two pesticidal toxins produced by Bacillus thuringiensis subsp. israelensis. To improve our understanding of the nature of their oligomers in the toxic actions and synergistic effects, we performed the atomic force microscopy to probe the surfaces of their natively grown crystals, and used the L-weight filter to enhance the structural features. By L-weight filtering, molecular
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Molecular modeling and rational design of disulfide-stapled self-inhibitory peptides to target IL-17A/IL-17RA interaction J. Mol. Recognit. (IF 2.7) Pub Date : 2023-07-06 Weihua Huang, Yang Zhou, Chunhua Pan, Xin Zhang, Huijun Zhao, Lili Shen
Interleukin-17A (IL-17A) is a pro-inflammatory cytokine implicated in diverse autoimmune and inflammatory disorders such as psoriasis and Kawasaki disease. Mature IL-17A is a homodimer that binds to the extracellular type-III fibronectin D1:D2-dual domain of its cognate IL-17 receptor A (IL-17RA). In this study, we systematically examined the structural basis, thermodynamics property, and dynamics
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Human serum albumin subdomain IB is physiologically adapted for payloading homopterocarpin to human aldehyde dehydrogenase: Combinatorial in vitro and in silico approaches J. Mol. Recognit. (IF 2.7) Pub Date : 2023-06-29 Michael E. Ayenero, Gbemi E. Akinwusi, Adejoke N. Kolawole, Babatunde A. Falese, Idowu J. Olawuni, Ayodele O. Kolawole
The in vitro interactions of homopterocarpin, a potent antioxidant and anti-ulcerative isoflavonoid, with human serum albumin (HSA) and human aldehyde dehydrogenase (hALDH) were explored using various spectroscopic methods, in silico and molecular dynamic (MD) studies. The result showed that homopterocarpin quenched the intrinsic fluorescences of HSA and hALDH. The interactions were entropically favorable
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Construction of a prognostic model based on genes associated with mitochondrial energy metabolic pathway in colon adenocarcinoma and its clinical significance J. Mol. Recognit. (IF 2.7) Pub Date : 2023-06-15 Xiangcheng Zhang, Ce Liang, Bingchuan Zhou, Liming Pang
Mitochondria are the main sites of oxidative metabolism and energy release of sugars, fats and amino acids in the body. According to studies, malignant tumor occurrence and development have been linked to abnormal mitochondrial energy metabolism (MEM). However, the feasible role of abnormal MEM in colon adenocarcinoma (COAD) is poorly understood. In this work, we obtained COAD patient data from The
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Comprehensive analysis on the diagnostic role of circulatory exosome-based miR-92a-3p for osteoblastic metastases in prostate adenocarcinoma J. Mol. Recognit. (IF 2.7) Pub Date : 2023-05-31 Gayathri Ashok, Rohini Das, Anand Anbarasu, Sudha Ramaiah
Prostate adenocarcinoma (PRAD) is the second leading cause of death in men and the key factor that attributes to the severity and higher mortality rates is the tumor's ability to promote osteoblastic metastases (OM). Currently, no blood-based biomarkers are present that bridges the crosstalk between PRAD and OM progression. Conversely, circulatory microRNAs (miRNAs) are gaining interest among the scientific
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Isothermal titration calorimetry binding properties of Cibacron Blue F3GA in complex with human serum albumin J. Mol. Recognit. (IF 2.7) Pub Date : 2023-05-23 Cenk A. Andac, Sena Çağlar, Adil Denizli, Müge Andaç
Binding interactions between Cibacron Blue-F3GA (CB-F3GA) and human serum albumin (HSA, at physiologically ten-fold lower concentration) was studied by isothermal titration calorimetry (ITC) and in-silico docking computations. ITC experiments revealed two separate binding sites on HSA with different binding affinities for CB-F3GA. The high-affinity binding site (PBS-II) on HSA binds CB-F3GA at nanomolar
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Studies on the synthesis, spectroscopy, thermal properties, docking, and biology of new Schiff base and its mono- and binuclear complexes J. Mol. Recognit. (IF 2.7) Pub Date : 2023-05-23 Khlood Abou-Melha
A novel Schiff base has been synthesized from the condensation of the 3-formyl-2-hydroxybenzoic acid and 4-nitrobenzene-1,2-diamine. The new ligand was found to have two coordination sites. So, it has the capability to form mono- and binuclear complexes with different metal ions. The free ligand and its mono- and binuclear cobalt(II) complexes have been characterized by UV–Visible spectra, IR, elemental
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Mechanistic aspects of binding of telomeric over parallel G-quadruplex with novel synthesized Knoevenagel condensate 4-nitrobenzylidene curcumin J. Mol. Recognit. (IF 2.7) Pub Date : 2023-05-21 Padma Sharma, Niki Sweta Jha
The introduction of small ligands to stabilise G-quadruplex DNA structures is a promising method for developing anti-cancer drugs. It is challenging to stabilise the G-quadruplex structure, which can take on a variety of topologies and is known to inhibit specific biological processes. To achieve this, 4-nitrobenzylidene curcumin (NBC), the Knoevenagel condensate of curcumin, was synthesized and characterized
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Synthesis of new compounds bearing methyl sulfonyl pharmacophore as selective COX-2 inhibitor J. Mol. Recognit. (IF 2.7) Pub Date : 2023-05-16 Taha Almarsoomi, Derya Osmaniye, Begüm Nurpelin Sağlık, Serkan Levent, Usman Ghani, Yusuf Özkay, Zafer Asım Kaplancıklı
Cyclooxygenase, also known as prostaglandin H2 synthase (PGH2), is one of the most important enzymes in pharmacology because inhibition of COX is the mechanism of action of most nonsteroidal anti-inflammatory drugs. In this study, ten thiazole derivative compounds had synthesized. The analysis of the obtained compounds was performed by 1H NMR and 13C NMR methods. By this method, the obtained compounds
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Quorum sensing-associated bacterial phenazines are potential ligands of human α1-acid glycoprotein J. Mol. Recognit. (IF 2.7) Pub Date : 2023-05-15 Ferenc Zsila
α1-Acid glycoprotein (AGP) is a prominent acute phase component of blood plasma and extravascular fluids. As a member of the immunocalins, AGP exerts protective effects against Gram-negative bacterial infections but the underlying molecular mechanisms still need to be elucidated. Notably, the chemical structures of phenothiazine, phenoxazine and acridine type ligands of AGP are similar to those of
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Improved selectivity of molecularly imprinted polymers based on the synergistic action of hydrogen bond and electrostatic interaction J. Mol. Recognit. (IF 2.7) Pub Date : 2023-05-09 Ting Hu, Qianghong Zhao, Ming Wang, Kai Zhou, Zhining Xia, Yike Huang
Based on the synergistic action of hydrogen bond and electrostatic interaction, provided by methacrylic acid and 2-aminoethyl ester hydrochloride (FM2), respectively, novel molecularly imprinted polymers (SA-MIPs) were designed to improve its selective recognition ability. Diclofenac sodium (DFC) was chosen as the template molecule of this study. The interaction and their recognition sites between
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Design and development of novel potential inhibitors of the human USP21 enzyme using a pharmacophore-based virtual screening technique J. Mol. Recognit. (IF 2.7) Pub Date : 2023-04-25 Alankar Roy, Shreya Luharuka, Ishani Paul, Sujay Ray
An overexpression and increase have been observed in the concentration and activity of the ubiquitin-specific protease 21 (USP21) enzyme in many cancers, necessitating the need for the development of new inhibitor drugs against the same. The current study attempts to discover one such novel potential inhibitor of USP21 by the application of various bioinformatics techniques which include molecular
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Advances in mechanical biomarkers J. Mol. Recognit. (IF 2.7) Pub Date : 2023-04-24 Mar Eroles, Felix Rico
Mechanical biomarkers distinguish health conditions through quantitative mechanical measurements. The emergence and establishment of nanotechnology in the last decades have provided new tools to obtain mechanical biomarkers at the nanoscale. Mechanical measurements are reproducible, label-free, start to be applied in vivo can be high throughput, and require small samples. Mechanical protocols in clinical
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Chalcones bearing nitrogen-containing heterocyclics as multi-targeted inhibitors: Design, synthesis, biological evaluation and molecular docking studies J. Mol. Recognit. (IF 2.7) Pub Date : 2023-04-24 Yusuf Sıcak, Hüseyin Kekeçmuhammed, Ayşegül Karaküçük-İyidoğan, Tuğba Taşkın-Tok, Emine Elçin Oruç-Emre, Mehmet Öztürk
In this work, a series of chalcones (1a–d, 2a–d, 3a–d, 4a–d, and 5a–d) were designed and synthesized by Claisen–Schmidt condensation. Also, their chemical structures were elucidated using UV–Vis, FT IR, 1H NMR, 13C NMR, MS spectral data, and elemental analyses. Subsequently, the anticholinesterase, tyrosinase, urease inhibitory activities and antioxidant activities of all chalcones were evaluated.
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Drug repositioning to discover novel ornithine decarboxylase inhibitors against visceral leishmaniasis J. Mol. Recognit. (IF 2.7) Pub Date : 2023-04-24 Sabahat Yasmeen Sheikh, Waseem Ahmad Ansari, Firoj Hassan, Tabrez Faruqui, Mohammad Faheem Khan, Yusuf Akhter, Abdul Rahman Khan, Maqsood A. Siddiqui, Abdulaziz A. Al-Khedhairy, Malik Nasibullah
Visceral leishmaniasis (VL) is caused by Leishmania donovani (Ld), and most cases occur in Brazil, East Africa, and India. The treatment for VL is limited and has many adverse effects. The development of safer and more efficacious drugs is urgently needed. Drug repurposing is one of the best processes to repurpose existing drugs. Ornithine decarboxylase (ODC) is an important target against L. donovani
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Mechanics of leukemic T-cell J. Mol. Recognit. (IF 2.7) Pub Date : 2023-04-15 Van-Chien Bui, Thi-Huong Nguyen
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Enhanced adsorption of ceftriaxone antibiotics from water by activated carbon derived from agriculture products waste J. Mol. Recognit. (IF 2.7) Pub Date : 2023-04-12 Khuloud A. Alibrahim
The present work determines efficiency of domestic food waste like tea waste in removing pharmaceutical waste such as ceftriaxone (CEF) from synthetic wastewater. Carbonaceous material; Tea waste activated carbon (TAC) has been employed and it showed high removal capacity of 787.5 mg/g. TAC was characterized using; XPS, XRD, SEM, FT-IR, and BET as well as it approved that the adsorbent a has high surface
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Influence of cantilever tip geometry and contact model on AFM elasticity measurement of cells J. Mol. Recognit. (IF 2.7) Pub Date : 2023-04-06 Shruti G. Kulkarni, Sandra Pérez-Domínguez, Manfred Radmacher
We have measured the elastic properties of live cells by Atomic Force Microscope (AFM) using different tip geometries commonly used in AFM studies. Soft 4-sided pyramidal probes (spring constant = 12 and 30 mN/m, radius 20 nm), 3-sided pyramidal probes (spring constant = 100 mN/m, radius 65-75 nm), flat (circular) probes (spring constant = 63 mN/m, radius 290 nm) and spherical probes (spring constant = 43 mN/m
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Porphyrin-based ligand interaction with G-quadruplex: Metal cation effects J. Mol. Recognit. (IF 2.7) Pub Date : 2023-04-06 Fahimeh Otovat, Mohammad Reza Bozorgmehr, Ali Mahmoudi, Ali Morsali
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Adsorption of Ibuprofen as a pharmaceutical pollutant from aqueous phase using zinc oxide nanoparticles: Green synthesis, batch adsorption, and biological activities J. Mol. Recognit. (IF 2.7) Pub Date : 2023-04-06 Khuloud A. Alibrahim
Recent interest has focused on the biosynthesis of metal nanoparticles (NPs), particularly from plants. The production of precipitate served as an early indicator of the presence in the present study's use of ZnO NPs green synthesis of these particles, which was further validated by; Fourier transform infrared spectroscopy, x-ray diffraction. Additionally, the Brunauer–Emmett–Teller was used to calculate
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Machine annealing-guided navigation of antihypertensive food peptide selectivity between human ACE N- and C-domains in structurally interacting diversity space J. Mol. Recognit. (IF 2.7) Pub Date : 2023-04-04 Li Mei, Shuyong Shang, Shaozhou Wang, Haiyang Ye, Peng Zhou
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Chromoionophoric probe-anchored mesoporous silica nanospheres for rapid and reliable naked-eye detection of Ni(II) ions in petroleum products and removal from electroplating wastewater J. Mol. Recognit. (IF 2.7) Pub Date : 2023-03-31 Ameena M. Al-bonayan, Nasser A. Alamrani, Saham F. Ibarhiam, Ali Q. Alorabi, Hana M. Abumelha, Turki M. Habeebullah, Nashwa M. El-Metwaly
This paper presents the expansion of an optical, chemical sensor that can rapidly and reliably detect, quantify, and remove Ni(II) ions in oil products and electroplating wastewater sources. The sensor is based on mesoporous silica nanospheres (MSNs) that have an extraordinary surface area, uniform surface morphology, and capacious porosity, making them an excellent substrate for the anchoring of the
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Biphasic reinforcement of nascent adhesions by vinculin J. Mol. Recognit. (IF 2.7) Pub Date : 2023-03-29 Hella Baumann, Melanie Schwingel, Marcello Sestu, Anna Burcza, Susanna Marg, Wolfgang Ziegler, Anna V. Taubenberger, Daniel J. Muller, Martin Bastmeyer, Clemens M. Franz
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Anti-CD30 (Ber-H2) epitope requires structural elements as shown by mass spectroscopy and dual-site associated kinetics J. Mol. Recognit. (IF 2.7) Pub Date : 2023-03-27 Phillip Daniel Warren, Margaret Helfrich Smith
The Ber-H2 mouse monoclonal antibody has been in use for 35 years for detecting the CD-30 biomarker in a variety of lymphomas. Despite the wide use of this clone, we have not been successful in applying synthetic peptides derived from the published epitope sequence and affinity data toward the development of a new Ber-H2-based in vitro diagnostic reagent assay. We found that synthetic peptides based