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Predicting the Efficacy of Novel Synthetic Compounds in the Treatment of Osteosarcoma via Anti-Receptor Activator of Nuclear Factor-κB Ligand (RANKL)/Receptor Activator of Nuclear Factor-κB (RANK) Targets Med. Chem. (IF 2.3) Pub Date : 2024-03-12 Wenhua Zhang, Siping Xu, Peng Liu, Xusheng Li, Xinyuan Yu, Bing Kang
Background:: Osteosarcoma (OS) currently demonstrates a rising incidence, ranking as the predominant primary malignant tumor in the adolescent demographic. Notwithstanding this trend, the pharmaceutical landscape lacks therapeutic agents that deliver satisfactory efficacy against OS. Objective:: This study aimed to authenticate the outcomes of prior research employing the HM and GEP algorithms, endeavoring
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Biochemical and In Silico Studies on Triazole Derivatives as Tyrosinase Inhibitors: Potential Treatment of Hyperpigmentation Related Skin Disorders Med. Chem. (IF 2.3) Pub Date : 2024-03-01 Yusra Choudhary, Atia-tul- Wahab, Humaira Zafar, Salman Siddiqui, Majid Khan, Khalid M. Khan, Amer H. Asseri, M. Iqbal Choudhary, Atta-ur- Rahman
Introduction:: Tyrosinase is a versatile, glycosylated copper-containing oxidase enzyme that mainly catalyzes the biosynthesis of melanin in mammals. Its overexpression leads to the formation of excess melanin, resulting in hyperpigmentary skin disorders, such as dark spots, melasma, freckles, etc. Therefore, inhibition of tyrosinase is a therapeutic approach for the treatment of hyperpigmentation
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Synthesis, Antimicrobial Evaluation, and Interaction of Emodin Alkyl Azoles with DNA and HSA Med. Chem. (IF 2.3) Pub Date : 2024-02-14 Yu-Hang Zhou, Ying Wang, Hui-Zhen Zhang
Objective: This study aimed to overcome the growing antibiotic resistance. Moreover, the new series of emodin alkyl azoles were synthesized. Method: The novel emodin alkyl azoles were synthesized using commercial emodin and azoles by alkylation. The NMR and HRMS spectra were employed to confirm the structures of novel prepared compounds. The in vitro antibacterial and antifungal activities of the prepared
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Pharmacochemical Study of Multitarget Amino Acids’ Hybrids. Design, Synthesis, In vitro, and In silico Studies Med. Chem. (IF 2.3) Pub Date : 2024-02-13 Dimitra Hadjipavlou-Litina, Ioannis Fotopoulos, Eleni Pontiki
: Neuro-inflammation is a complex phenomenon resulting in several disorders. ALOX-5, COX-2, pro-inflammatory enzymes, and amino acid neurotransmitters are tightly correlated to neuro- inflammatory pathologies. Developing drugs that interfere with these targets will offer treatment for various diseases. Herein, we extend our previous research by synthesizing a series of multitarget hybrids of cinnamic
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New Analogues of the Nicotinamide Phosphoribosyltransferase Inhibitor FK866 as Potential Anti-Pancreatic Cancer Agents Med. Chem. (IF 2.3) Pub Date : 2024-02-09 Irene Conforti, Andrea Benzi, Irene Caffa, Santina Bruzzone, Alessio Nencioni, Alberto Marra
Background: During the past two decades, many nicotinamide phosphoribosyltransferase (NAMPT) inhibitors were prepared and tested because this enzyme is overexpressed in pancreatic cancer. Although FK866 is a well-known, strong NAMPT inhibitor, it suffers severe drawbacks. background: During the past two decades, many nicotinamide phosphoribosyltransferase (NAMPT) inhibitors were prepared and tested
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Heterocyclic-Based Analogues against Sarcine-Ricin Loop RNA from Escherichia coli: In Silico Molecular Docking Study and Machine Learning Classifiers Med. Chem. (IF 2.3) Pub Date : 2024-02-03 Shivangi Sharma, Rahul Choubey, Manish Gupta, Shivendra Singh
aims: To develop potential antibacterial drugs using molecular docking and machine learning approach background: A significant portion of organic chemistry, or about two-thirds of all organic substances, is devoted to heterocyclic chemistry. Carbocyclic is an organic cyclic compound that has all its carbon atoms arranged in rings. A large variety of heterocyclic compounds are designed and synthesized
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Systematic Review On Major Antiviral Phytocompounds from Common Medicinal Plants Against SARS-CoV-2 Med. Chem. (IF 2.3) Pub Date : 2024-02-03 Suvendu Ghosh, Partha Singha, Lakshmi Kanta Das, Debosree Ghosh
Background: Viral infections are rising around the globe and with evolving virus types and increasing varieties of viral invasions; the human body is developing antimicrobial resistance continuously. This is making the fight of mankind against viruses weak and unsecured. On the other hand, changing lifestyle, globalization and human activities adversely affecting the environment are opening up risks
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Structure-activity Relationship Studies on VEGFR2 Tyrosine Kinase Inhibitors for Identification of Potential Natural Anticancer Compounds Med. Chem. (IF 2.3) Pub Date : 2024-02-01 Meenakshi Verma, Inamul Hasan, Feroz Khan, Prema G. Vasudev
Background: Over-expression of vascular endothelial growth factor receptors (VEGFRs) leads to the hyperactivation of oncogenes. For inhibition of this hyperactivation, the USA Food Drug Administration (FDA) has approved many drugs that show adverse effects, such as hypertension, hypothyroidism, etc. There is a need to discover potent natural compounds that show minimal side effects. In the present
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Oxadiazole Derivatives of Diclofenac as an Anti-proliferative Agent for B-cell Non-Hodgkin Lymphoma: An In vitro and In Silico Studies Med. Chem. (IF 2.3) Pub Date : 2024-01-26 Shaista Qayyum, Almas Jabeen, Sajda Ashraf, Faiza Seraj, Khalid Mohammad Khan, Rafat Ali Siddiqui, Zaheer Ul-Haq
Background:: Non-Hodgkin lymphoma of B cell origin is the common type of lymphoma- related malignancy with poor response rate with conventional front-line therapies Aim:: The aim of the present study was to investigate the potential of new anti-inflammatory oxadiazole derivatives of Diclofenac as an anti-lymphoma agent through in vitro and in silico approaches Method:: The compound (II) showed anti-lymphoma
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Synthesis, Characterization, and Investigation of Doxorubicin Drug Release Properties of Poly(acrylamide-co-acrylic Acid/Maleic Acid)- Hydroxyapatite Composite Hydrogel Med. Chem. (IF 2.3) Pub Date : 2024-01-26 Birnur Akkaya, Recep Akkaya
Background: Hydroxyapatite and its derivatives have been used for a lot of applications. One of them is drug release studies. Due to its low adhesion strength and lack of the strength and durability required for load-carrying applications, there is a need to improve the properties of hydroxyapatite. For this aim, the most important factors are increasing pH sensitivity and preventing coagulation. Mixing
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A Review on the Development of Novel Heterocycles as α-Glucosidase Inhibitors for the Treatment of Type-2 Diabetes Mellitus Med. Chem. (IF 2.3) Pub Date : 2024-01-25 Prexa Patel, Drashti Shah, Tushar Bambharoliya, Vidhi Patel, Mehul Patel, Dharti Patel, Vashisth Bhavsar, Shantilal Padhiyar, Bhavesh Patel, Anjali Mahavar, Riddhisiddhi Patel, Ashish Patel
: One of the most effective therapeutic decencies in the treatment of Type 2 Diabetes Mellitus is the inhibition of α-glucosidase enzyme, which is present at the brush border of the intestine and plays an important role in carbohydrate digestion to form mono-, di-, and polysaccharides. Acarbose, Voglibose, Miglitol, and Erniglitate have been well-known α-glucosidase inhibitors in science since 1990
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A Review of Antidiabetic Medicinal Plants as a Novel Source of Phosphodiesterase Inhibitors: Future Perspective of New Challenges Against Diabetes Mellitus Med. Chem. (IF 2.3) Pub Date : 2024-01-24 Hayat Ouassou, Nour Elhouda Daoudi, Saliha Bouknana, Rhizlan Abdenim, Mohamed Bnouham
: Intracellular glucose concentration plays a crucial role in initiating the molecular secretory process of pancreatic β-cells through multiple messengers and signaling pathways. Cyclic nucleotides are key physiological regulators that modulate pathway interactions in β-cells. An increase of cyclic nucleotides is controled by hydrolysed phosphodiesterases (PDEs), which degrades cyclic nucleotides into
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Structure-based Virtual Screening from Natural Products as Inhibitors of SARS-CoV-2 Spike Protein and ACE2-h Receptor Binding and their Biological Evaluation In vitro Med. Chem. (IF 2.3) Pub Date : 2024-01-11 Timoteo Delgado-Maldonado, Luis Donaldo Gonzalez-Morales, Alfredo Juarez-Saldivar, Edgar E. Lara-Ramírez, Guadalupe Rojas-Verde, Adriana Rodriguez-Moreno, Debasish Bandyopadhyay, Gildardo Rivera
Background:: In the last years, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) caused more than 760 million infections and 6.9 million deaths. Currently, remains a public health problem with limited pharmacological treatments. Among the virus drug targets, the SARS-CoV-2 spike protein attracts the development of new anti-SARS-CoV-2 agents. background: In the last years, severe acute respiratory
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Triple Action of Lignosulfonic Acid Sodium: Anti-protease, Antioxidant, and Anti-inflammatory Effects of a Polymeric Heparin Mimetic Med. Chem. (IF 2.3) Pub Date : 2024-01-09 Rami A. Al-Horani, Kholoud F. Aliter
Background: Heparins are sulfated glycosaminoglycans that are used as anticoagulants to treat thrombosis. Heparins exhibit other potential therapeutic effects, such as anti-inflammatory, anti-viral, and anti-malarial effects. However, the strong anticoagulant activity of heparins poses a risk of life-threatening bleeding, limiting their therapeutic use for other diseases beyond thrombosis. To exploit
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Design and Synthesis of 6-amido-3-carboxypyridazine Derivatives as Potent T3SS Inhibitors of Salmonella Enterica Serovar Typhimurium Med. Chem. (IF 2.3) Pub Date : 2024-01-09 Zhenyu Li, Zhiyong Liu, Yuemao Shen, Chengwu Shen
Background:: Salmonella enterica (S. enterica) serovar Typhimurium, an anaerobic enteric pathogene, could cause human and animal diseases ranging from mild gastroenteritis to whole body serious infections. Objective:: The goal of this paper was to synthesize new 6-amido-3-carboxypyridazine derivatives with different lengths of side chains with the aim of getting potent antibacterial agents. Methods::
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S-Dihydrodaidzein and 3-(1,3-benzoxazol-2-yl)-benzamide, Two New Potential β-estrogen Receptor Ligands with Anti-adipogenic Activity Med. Chem. (IF 2.3) Pub Date : 2024-01-09 María F. Torres-Rojas, Gilberto Mandujano-Lazaro, Cesar Lopez-Camarillo, Esther Ramirez-Moreno, Domingo Mendez-Alvarez, Gildardo Rivera, Laurence A, Marchat
Background:: The elucidation of molecular pathways associated with adipogenesis has evidenced the relevance of estrogen and estrogen receptor beta (ERβ). The positive effects of ERβ ligands on adipogenesis, energy expenditure, lipolysis, food intake, and weight loss, make ERβ an attractive target for obesity control. From ligand-based virtual screening, molecular docking, and molecular dynamic simulations
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Exploring the Therapeutic Marvels: A Comprehensive Review on the Biological Potential of Quinoline-5,8-Dione Med. Chem. (IF 2.3) Pub Date : 2024-01-04 Neetu Agrawal, Dimple Bansal, Shilpi Pathak
: Quinoline-5,8-diones, also referred to as 5,8-quinolinediones or quinolinequinones, have been researched extensively for their antiproliferative effects, where they displayed great results. Other than anticancer, they exhibit multiple activities such as antimalarial, antiviral, antibacterial, and antifungal activities. Natural quinolinequinones have also been known for their significant activities
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In silico Evaluation of Ferulic Acid Based Multifunctional Conjugates as Potential Drug Candidates Med. Chem. (IF 2.3) Pub Date : 2023-12-18 Hayat A. Al-Btoush, Mahmoud A. Al-Sha'er
Background: Recent research has shown that ferulic acid (FA, trans-4-hydroxy-3- methoxycinnamic acid) has remarkable antioxidant properties and a wide range of biological activities. Conjugation of two or more biologically active compounds to produce a novel molecular scaffold is justified by the need to enhance biological activity against a single target or obtain a conjugate that behaves as a multi-target-directed
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Synthesis and Structural Activity Relationship Study of Ursolic Acid Derivatives as Antitubercular Agent Med. Chem. (IF 2.3) Pub Date : 2023-11-10 Sadhna Vishwakarma, Santosh Kumar Srivastava, Naveen K. Khare, Shiwa Chaubey, Vinita Chaturvedi, Priyanka Trivedi, Sana Khan, Feroz Khan
Objective: The chemical transformation of ursolic acid (UA) into novel C-3 aryl ester derivatives and in vitro and silico assessment of their antitubercular potential. Background: UA is a natural pentacyclic triterpenoid with many pharmacological properties. Semisynthetic UA analogs have demonstrated enhanced anticancer, antimalarial, and antifilarial properties in our previous studies. Method: The
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A Critical Review on Therapeutic Potential of Benzimidazole Derivatives: A Privileged Scaffold Med. Chem. (IF 2.3) Pub Date : 2023-11-08 Ramalakshmi Natarajan, Padma Kumar, Arunkumar Subramani, Amuthalakshmi Siraperuman, Prabakaran Angamuthu, Richie R. Bhandare, Afzal B. Shaik
Benzimidazole nucleus is a predominant heterocycle displaying a wide spectrum of pharmacological activities. The privileged nature of the benzimidazole scaffold has been revealed by its presence in most small molecule drugs and in its ability to bind multiple receptors with high affinity. A literature review of the scaffold reveals several instances where structural modifications of the benzimidazole
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Determination of Novel SARS-CoV-2 Inhibitors by Combination of Machine Learning and Molecular Modeling Methods Med. Chem. (IF 2.3) Pub Date : 2023-11-08 Ersin Güner, Özgür Özkan, Gözde Yalcin-Ozkat, Süreyya Ölgen
Introduction: Within the scope of the project, this study aimed to find novel inhibitors by combining computational methods. In order to design inhibitors, it was aimed to produce molecules similar to the RdRp inhibitor drug Favipiravir by using the deep learning method. Method: For this purpose, a Trained Neural Network (TNN) was used to produce 75 molecules similar to Favipiravir by using Simplified
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4D-QSAR and MIA-QSAR Studies of Aminobenzimidazole Derivatives as Fourth-generation EGFR Inhibitors Med. Chem. (IF 2.3) Pub Date : 2023-11-08 Xuegong Jia, Chaochun Wei, Nana Tian, Hong Yan, Hongjun Wang
Background: The epidermal growth factor receptor (EGFR) protein has been intensively studied as a therapeutic target for non-small cell lung cancer (NSCLC). The aminobenzimidazole derivatives as the fourth-generation EGFR inhibitors have achieved promising results and overcame EGFR mutations at C797S, del19 and T790M in NSCLC. Objective: In order to understand the quantitative structure-activity relationship
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Antibiotic Potentiation Through Phytochemical-Based Efflux Pump Inhibitors to Combat Multidrug Resistance Bacteria Med. Chem. (IF 2.3) Pub Date : 2023-11-01 Harveer Singh Cheema, Anupam Maurya, Sandeep Kumar, Vineet Kumar Pandey, Raman Mohan Singh
Background: Antimicrobial resistance development poses a significant danger to the efficacy of antibiotics, which were once believed to be the most efficient method for treating infections caused by bacteria. Antimicrobial resistance typically involves various mechanisms, such as drug inactivation or modification, drug target modification, drug uptake restriction, and drug efflux, resulting in decreased
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Unveiling the ESR1 Conformational Stability and Screening Potent Inhibitors for Breast Cancer Treatment Med. Chem. (IF 2.3) Pub Date : 2023-10-27 Khushboo Sharma, Umesh Panwar, Maddala Madhavi, Isha Joshi, Ishita Chopra, Lovely Soni, Arshiya Khan, Anushka Bhrdwaj, Abhyuday Singh Parihar, Vineeth Pazharathu Mohan, Leena Prajapati, Rashmi Sharma, Shweta Agrawal, Tajamul Hussain, Anuraj Nayarisseri, Sanjeev Kumar Singh
Background: The current study recognizes the significance of estrogen receptor alpha (ERα) as a member of the nuclear receptor protein family, which holds a central role in the pathophysiology of breast cancer. ERα serves as a valuable prognostic marker, with its established relevance in predicting disease outcomes and treatment responses. Method: In this study, computational methods are utilized to
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Pyrazolo - Pyrimidines as Targeted Anticancer Scaffolds - A Comprehensive Review Med. Chem. (IF 2.3) Pub Date : 2023-10-25 Kesavamoorthy Kandhasam, Remya Ramachandran Surajambik, Pradeep Kumar Velayudham
Background: Globally, cancer is the leading cause of death, which causes 10 million deaths yearly. Clinically, several drugs are used in treatment but due to drug resistance and multidrug resistance, there occurs a failure in the cancer treatment. Objectives: The present review article is a comprehensive review of pyrazole and pyrimidine hybrids as potential anticancer agents. Method: The review comprises
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Antibacterial Evaluation of Gallic Acid and its Derivatives against a Panel of Multi-drug Resistant Bacteria Med. Chem. (IF 2.3) Pub Date : 2023-10-18 Mohamed Abdella, Chandrajit Lahiri, Iskandar Abdullah, Ayaz Anwar
Background: Infectious diseases are the second leading cause of deaths worldwide. Pathogenic bacteria have been developing tremendous resistance against antibiotics which has placed an additional burden on healthcare systems. Gallic acid belongs to a naturally occurring phenolic class of compounds and is known to possess a wide spectrum of antimicrobial activities. Aims & Objectives: In this study
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In-silico Investigations for the Identification of Novel Inhibitors Targeting Hepatitis C Virus RNA-dependent RNA Polymerase Med. Chem. (IF 2.3) Pub Date : 2023-10-09 Shailaja Mallya, Raghuvir R. S. Pissurlenkar
Background: Hepatitis C is an inflammatory condition of the liver caused by the hepatitis C virus, exhibiting acute and chronic manifestations with severity ranging from mild to severe and lifelong illnesses leading to liver cirrhosis and cancer. According to the World Health Organization’s global estimates, a population of about 58 million have chronic hepatitis C virus infection, with around 1.5
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Breaking New Ground: The Dawn of Nanopharmaceutics as Antimicrobials Med. Chem. (IF 2.3) Pub Date : 2023-10-09 Jose Ruben Morones-Ramirez
In the microscopic realm of pharmacology, we are witnessing a revolutionary era marked by the rapid evolution of nanopharmaceutics - a field converging the intricacies of nanotechnology with drug development. Emerging as a veritable force in the war against infectious diseases, nanopharmaceutics, coupled with antimicrobial applications, is pushing the boundaries of our fight against bacterial and viral
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Synthetic Methods for Various Chromeno-fused Heterocycles and their Potential as Antimicrobial Agents Med. Chem. (IF 2.3) Pub Date : 2023-10-06 Neetu Agrawal, Radhika Goswami, Shilpi Pathak
Chromenes are a significant family of heterocyclic chemicals that have a wide range of biological applications, a simple chemical structure, and only mildly undesirable side effects. The synthesis of a wide range of chromene analogs that displayed unexpected behaviors via numerous mechanisms was investigated by a number of different research teams, which led to the discovery of multiple pathways for
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A Profound Insight into the Structure-activity Relationship of Ubiquitous Scaffold Piperazine: An Explicative Review Med. Chem. (IF 2.3) Pub Date : 2023-10-05 Jasmine Chaudhary, Vishal Sharma, Akash Jain, Diksha Sharma, Bhawna Chopra, Ashwani K. Dhingra
Despite extensive research in the field of drug discovery and development, still there is a need to develop novel molecular entities. Literature reveals a substantial heterocyclic nucleus named, piperazine, which shows an immense therapeutic voyage. For several decades, molecules having the piperazine nucleus have entered the market as a drug exhibiting biological potential. It was known to possess
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An Overview of Various Rifampicin Analogs against Mycobacterium tuberculosis and their Drug Interactions Med. Chem. (IF 2.3) Pub Date : 2023-10-04 Mohammad Asif, Naeem F. Qusty, Saad Alghamdi
The success of the TB control program is hampered by the major issue of drug-resistant tuberculosis (DR-TB). The situation has undoubtedly been made more difficult by the widespread and multidrug-resistant (XDR) strains of TB. The modification of existing anti-TB medications to produce derivatives that can function on resistant TB bacilli is one of the potential techniques to overcome drug resistance
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Synthesis and Evaluation of Imidazole Derivatives Bearing Imidazo[2,1-b] [1,3,4]thiadiazole Moiety as Antibacterial Agents Med. Chem. (IF 2.3) Pub Date : 2023-09-26 Wen-Bo Xu, Siqi Li, Chang-Ji Zheng, Yu-Xuan Yang, Changhao Zhang, Cheng-Hua Jin
Background: Drug-resistant infections kill hundreds of thousands of people globally every year. In previous work, we found that tri-methoxy- and pyridine-substituted imidazoles show strong antibacterial activities. Objective: The aim of this work was to investigate the antibacterial activities and bacterial resistances of imidazoles bearing an aromatic heterocyclic, alkoxy, or polycyclic moiety on
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Diverse Pharmacological Potential of Pyridazine Analogs against Various Diseases Med. Chem. (IF 2.3) Pub Date : 2023-09-25 Ahad Amer Alsaiari, Mazen M. Almehmadi, Mohammad Asif
Pyridazinone analogs possess diverse types of pharmacological activities, such as anticancer, antimicrobial, anticonvulsant, analgesic, anti-inflammatory, antioxidant, antihypertensive, antisecretory, antiulcer, and other useful pharmacological activities. They also possess cyclooxygenase (COX) inhibitors, dipeptidyl peptidase inhibitors, phosphodiesterase inhibitors, glutamate transporter activators
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Design, QSAR Methodology, Synthesis and Assessment of Some Structurally Different Xanthone Derivatives as Selective Cox-2 Inhibitors for their Anti-inflammatory Properties Med. Chem. (IF 2.3) Pub Date : 2023-09-20 Riya Saikia, Kalyani Pathak, Aparoop Das, Dubom Tayeng, Mohammad Zaki Ahmad, Jyotirmoy Das, Smita Bordoloi, Manash Pratim Pathak
Introduction: Inflammation can be defined as a complex biological response that is produced by body tissues to harmful agents like pathogens, irritants, and damaged cells and thereby acts as a protective response incorporating immune cells, blood vessels, and molecular mediators. Histamine, serotonin, bradykinin, leukotrienes (LTB4), prostaglandins (PGE2), prostacyclins, reactive oxygen species, proinflammatory
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Design, Synthesis and Anticonvulsant Activity of Cinnamoyl Derivatives of 3,4,6,7,8,9-hexahydrodibenzo[b,d]furan-1-(2H)-one Oxime Med. Chem. (IF 2.3) Pub Date : 2023-09-12 Grigory V. Mokrov, Valentina E. Biryukova, Tatiana Yu. Vorobieva, Andry S. Pantileev, Oksana S. Grigorkevich, Ludmila A. Zhmurenko, Alexey G. Rebeko, Felix S. Bayburtskiy, Svetlana A. Litvinova, Tatiana A. Voronina, Tatiana A. Gudasheva, Sergei B. Seredenin
Background: Epilepsy continues to be a significant global health problem and the search for new drugs for its treatment remains an urgent task. 5-HT2 and GABAA-receptors are among promising biotargets for the search for new anticonvulsants. Methods: New potential 5-HT2 and GABAA ligands in the series of substituted cinnamoyl derivatives of 3,4,6,7,8,9-hexahydrodibenzo[b,d]furan-1-(2H)-one oxime were
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Design and Synthesis of New bis-oxindole and Spiro(triazole-oxindole) as CDK4 Inhibitors with Potent Anti-breast Cancer Activity Med. Chem. (IF 2.3) Pub Date : 2023-08-31 Thoraya A. Farghaly, Rami A. Pashameah, Abrar Bayazeed, Amerah M. Al-Soliemy, Amani M. R. Alsaedi, Marwa F. Harras
Background: Since CDKs have been demonstrated to be overexpressed in a wide spectrum of human malignancies, their inhibition has been cited as an effective technique for anticancer drug development. Methods: In this context, new bis-oxindole/spiro-triazole-oxindole anti-breast cancer drugs with potential CDK4 inhibitory effects were produced in this work. The novel series of bis-oxindole/spirotriazole-
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Synthesis and Evaluation of Novel Substituted N-Aryl 1,4-Dihydropyridines as Antituberculostatic Agents Med. Chem. (IF 2.3) Pub Date : 2023-08-25 Lisa Seitz, Norbert Reiling, Christopher Vorreiter, Wolfgang Sippl, Sonja Kessler, Andreas Hilgeroth
Background: Tuberculosis has been the main cause of mortality of infectious diseases worldwide, with strongly limited therapeutic options. With increasing resistance and missing suitable drugs in those cases, there is a strong need for novel antituberculostatic drugs. We developed novel N-aryl 1,4-dihydropyridines with various substitution patterns to evaluate them as antituberculostatic agents. Methods:
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Ligand-Based and Structure-Based Virtual Screening of New Sodium Glucose Cotransporter Type 2 Inhibitors Med. Chem. (IF 2.3) Pub Date : 2023-08-09 Ana Karen Estrada, Domingo Mendez-Alvarez, Alfredo Juarez-Saldivar, Edgar E. Lara-Ramirez, Ana Veronica Martinez-Vazquez, Juan Carlos Villalobos-Rocha, Isidro Palos, Eyra Ortiz-Perez, Gildardo Rivera
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A Unique Perspective on Lead Compounds for Dementia with the Lewy Body Med. Chem. (IF 2.3) Pub Date : 2023-08-01 Menaka Subramani, Amuthalakshmi Sivaperuman, Ramalakshmi Natarajan, Keerthana Dhinakaran
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An Explicative Review on the Current Advancement in Schiff Base-Metal Complexes as Anticancer Agents Evolved in the Past Decade: Medicinal Chemistry Aspects Med. Chem. (IF 2.3) Pub Date : 2023-07-31 Dipanjan Karati, Swarupananda Mukherjee, Souvik Roy
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Development of Dual Inhibitors of Soluble Epoxide Hydrolase/Fatty Acid Amide Hydrolase with Tetrazole Core Med. Chem. (IF 2.3) Pub Date : 2023-07-25 Sara Mehrandish, Elham Rezaee, Anna Sedaghat, Elmira Heidarli, Nima Naderi, Sayyed Abbas Tabatabai
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Calixarenes and their Relevance in Anticancer Drug Development Med. Chem. (IF 2.3) Pub Date : 2023-07-24 Soumyajeet Paul, Ramaiah Selladurai Jeyaprakash, Aravinda Pai, Hillemane Venkatachalam, Bellur Srinivas Jayashree
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In silico Prediction of ADMET/Drug-likeness Properties of Bioactive Phloroglucinols from Hypericum Genus Med. Chem. (IF 2.3) Pub Date : 2023-07-05 Camila Pires Machado da Silva, Gustavo Machado das Neves, Gilsane Lino von Poser, Vera Lucia Eifler-Lima, Stela Maris Kuze Rates
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Design, Synthesis, in silico and in vitro Evaluation of New Combretastatin A-4 Analogs as Antimitotic Antitumor Agents Med. Chem. (IF 2.3) Pub Date : 2023-07-03 Shaker A. Abdul Hussein, Ammar Kubba, Asim A. Balakit, Lubna H. Tahtamouni, Ali H. Abbas
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Mechanistic Role of Tempol: Synthesis, Catalysed Reactions and Therapeutic Potential Med. Chem. (IF 2.3) Pub Date : 2023-06-15 Abhishek Tiwari, Varsha Tiwari, Bimal Krishna Banik, Biswa Mohan Sahoo
Tempol (TP) was introduced in 1960 by Lebedev and Kazarnovskii and is an excellent catalyst extensively used in the synthesis and oxidation of various reagents. 4-Hydroxy-2,2,6,6- tetramethylpiperidin-1-oxyl (TP) has also been explored against various disorders like inflammation, superoxide anion-influenced molecular linked behavioural modifications, radical capturing, cardioprotective, protective
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Identification of Non-steroidal Aromatase Inhibitors via In silico and In vitro Studies Med. Chem. (IF 2.3) Pub Date : 2023-06-05 Humaira Zafar, Rabbia Anis, Sana Hafeez, Atia-tul-Wahab, Maria Aqeel Khan, Fatima Zehra Basha, Innokentiy Maslennikov, Muhammad Iqbal Choudhary
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Tit Structure-activity Relationship Study and Design of Novel 1, 8- Naphthimide Derivatives as Potential DNA-targeting Chemotherapeutic Agents for Osteosarcoma Med. Chem. (IF 2.3) Pub Date : 2023-05-23 Zheng Lian, Hongzong Si, Huanling Xia, Honglin Zhai
Background: 1, 8-naphthimide is a novel tumor inhibitor targeting nuclear DNA, which makes it applicable to the design and development of anti-osteosarcoma drugs. Objective: The aim of this study is to establish a satisfactory model based on 1, 8-naphthimide derivatives that makes reliable prediction as DNA-targeted chemotherapy agents for osteosarcoma. Methods: All compounds are constructed using
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Quinoline-based Anti-oncogenic Molecules: Synthesis and Biological Evaluation Med. Chem. (IF 2.3) Pub Date : 2023-05-10 Shivangi Sharma, Shivendra Singh, Dhananjay Yadav
Quinoline and its analogues are found in various natural products, many of which are active pharmacophores with significant bioactivities. This article discussed the plethora of quinoline derivatives and their analogues that have anti-cancer properties. The review will be helpful for the scientific community since several possible anticancer drugs based on quinolines are discussed here. In addition
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Application and Progress of Machine Learning in Pesticide Hazard and Risk Assessment Med. Chem. (IF 2.3) Pub Date : 2023-05-10 Yunfeng Yang, Junjie Zhong, Songyu Shen, Jiajun Huang, Yihan Hong, Xiaosheng Qu, Qin Chen, Bing Niu
Long-term exposure to pesticides is associated with the incidence of cancer. With the exponential increase in the number of new pesticides being synthesized, it becomes more and more important to evaluate the toxicity of pesticides by means of simulated calculations. Based on existing data, machine learning methods can train and model the predictions of the effects of novel pesticides, which have limited
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An In silico Investigation to Identify Promising Inhibitors for SARS-CoV-2 Mpro Target Med. Chem. (IF 2.3) Pub Date : 2023-05-08 V. Alagarsamy, P. Shyam Sundar, B. Narendhar, M. T. Sulthana, Vishaka S. Kulkarni, A. Dharshini Aishwarya, V. Raja Solomon, S. Murugesan, S. Jubie, K. Rohitha, Sangeeta Dhanwar
Background: A limited number of small molecules against SARS-CoV-2 has been discovered since the epidemic commenced in November 2019. The conventional medicinal chemistry approach demands more than a decade of the year of laborious research and development and a substantial financial commitment, which is not achievable in the face of the current epidemic. Objective: This study aims to discover and
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Effects of Alkoxy Chain Length and 1-Hydroxy Group on Anticolorectal Cancer Activity of 2-Bromoalkoxyanthraquinones Med. Chem. (IF 2.3) Pub Date : 2023-05-08 Nurhaliza Wati Mekzali, Cheok Wui Chee, Iskandar Abdullah, Yean Kee Lee, Nurshamimi Nor Rashid, Vannajan Sanghiran Lee, Rozana Othman, Najihah Mohd Hashim, Chin Fei Chee
Background: KRAS and p53 are two of the most common genetic alterations associated with colorectal cancer. New drug development targeting these mutated genes in colorectal cancer may serve as a potential treatment avenue to the current regimen. Objective: The objective of the present study was to investigate the effects of alkoxy chain length and 1-hydroxy group on anticolorectal cancer activity of
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Incorporating Antimicrobial Activity During Synthesis of New Acid-Azo Dyes: Thermal Stability and Application on Various Fabrics Med. Chem. (IF 2.3) Pub Date : 2023-05-03 Ambreen Sarwar, Abdul Jabbar, Saadia Riaz, Samina Parveen, Shafia Sagheer, Muhammad Iqbal Choudhary
Background: Textile materials are susceptible to microbial attack as they provide suitable conditions for their growth. The microbes grow with normal body secretions on garments. These microbes are responsible for the weakening, brittleness, and discoloration of the substrate. Furthermore, they cause many health issues to the wearer, including dermal infection, bad odour etc. They threaten the human
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Insight on Structural Modification, Cytotoxic or Anti-Proliferative Activity, Structure-Activity Relationship of Berberine Derivatives Med. Chem. (IF 2.3) Pub Date : 2023-04-28 Mengxuan Yin, Jiajia Mou, Lili Sun, Yanru Deng, Xiaoliang Ren
Berberine (BBR) is a quaternary ammonium alkaloid isolated from the Traditional Chinese Medicine Coptis chinensis. It possesses a plethora of pharmacological activities because its unique structure properties make it readily interact with macromolecules through π-π stacking and electrostatic interaction. Its anti-tumor effects are receiving more and more attention in recent years. Cytotoxicity and
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Naphthofuran Derivative BF4, a New Potent SIRT1 Activator, Regulates Lipid Metabolism in 3T3-L1 Adipocytes via the SIRT1-AMPK Pathway Med. Chem. (IF 2.3) Pub Date : 2023-04-28 Jian Gao, Fan Li, Ye Huang, Shihao Li, Qisi Lin
Aim: Our previously reported naphthofuran derivative BF4, identified as a potent silent information regulator 1 (SIRT1) activator, could alleviate high glucose stimulating apoptosis and inflammation response in human renal tubular epithelial (HK-2) cells. Introduction: In this study, the underlying effects of BF4 on lipid metabolism in 3T3-L1 adipocytes were investigated. Methods: The effects of BF4
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GPR18 and GPR55-related Ligands Serving as Antagonists or Agonists: Current Situation, Challenges and Perspectives Med. Chem. (IF 2.3) Pub Date : 2023-04-27 Linjie Zhang, Yiwen Fang, Sijing Hang, Wenhui Wu, Ruilong Sheng, Ruihua Guo
GPCR superfamily, the largest known family of membrane receptors, consists of six classes from A to F. GPR18 and GPR55, δ-branch of A class, had been reported to have no confirmed endogenous ligand and were named as “orphan receptors”. Previous studies suggest that both GPR18 and GPR55 are possibly related to the migration and proliferation of cancer cells, macrophages and other inflammation-associated
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Synthesis and SAR of Potential Anti-Cancer Agents of Quinoline Analogues: A Review Med. Chem. (IF 2.3) Pub Date : 2023-03-31 Sonakshi Tyagi, Salahuddin, Avijit Mazumder, Rajnish Kumar, Vimal Datt, Km Shabana, Mohammad Shahar Yar, Mohamed Jawed Ahsan
Quinoline has recently become an important heterocyclic molecule due to its numerous industrial and synthetic organic chemistry applications. Quinoline derivatives have been used in clinical trials for a variety of medical conditions that causes cancer. The present literature study is composed of recent progress (mainly from 2010 to the present) in the production of novel quinoline derivatives as potential
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Recent Advances in N-Heterocycles for COVID-19 Treatment - A Mini Review Med. Chem. (IF 2.3) Pub Date : 2023-03-27 Monica Dinodia
Severe emergencies occurred across the globe, beginning with the outbreak of SARSCoV in 2002, followed by MERS-CoV in 2012. In December 2019, an acute respiratory syndrome coronavirus 2 (SARS-CoV-2) was identified in Wuhan, China as the agent responsible for the recent COVID-19 pandemic outbreak. The virus rapidly spread throughout the world due to its high transmissibility, leading to enormous health
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Synthesis, Characterization, and in vitro Anti-Inflammatory Activity of Novel Ferrocenyl(Piperazine-1-Yl)Methanone-based Derivatives Med. Chem. (IF 2.3) Pub Date : 2023-02-27 Banfeng Ruan, Jin Li, Qinglei Guo, Min Zhang, Zhouyang Pei, Yong Hu
Background: Inflammation is closely related to the occurrence and development of various diseases in the clinical scope. Finding effective anti-inflammatory agents is of great significance for clinical treatment. A series of novel ferrocenyl(piperazine-1-yl)methanone-based sulfamides and carboxamides were synthesized to discover potent anti-inflammatory agents. Methods: The compounds were characterized
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Synthesis and Activity of Aurone and Indanone Derivatives Med. Chem. (IF 2.3) Pub Date : 2023-02-22 Heng Wu, Haiqing Zhao, Tong Lu, Baoxing Xie, Chao Niu, Haji Akber Aisa
Introduction: Based on bioactive group splicing, classical bioisosterism, and the rule of alkene insertion, forty-eight aurone, and indanone derivatives were designed and synthesized. They were evaluated for inhibitory activity against C. albicans, E. coli, and S. aureus. Among them, thirty compounds exhibited moderate to excellent antibacterial activity. Methods: The maximum circle of inhibition was
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Virtual Screening and Multi-targets Investigation of Novel Diazine Derivatives as Potential Xanthine Oxidase Inhibitors Based on QSAR, Molecular Docking, ADMET Properties, Dynamics Simulation and Network Pharmacology Med. Chem. (IF 2.3) Pub Date : 2023-02-20 Bingxiang Yi, Jiaying Sun, Yaru Liu, Zhiping Zhang, Rui Wang, Mao Shu, Zhihua Lin
Background: Hyperuricemia is closely related to the occurrence of gout, hypertension, diabetes, hyperlipidemia, cardiovascular disease, kidney disease, metabolic syndrome, etc. However, xanthine oxidase inhibitors (XOIs) can fundamentally solve the problem of excessive uric acid. Compared to single-target drugs, multi-target drugs are not prone to adverse reactions and exert a synergistic effect. Therefore