Multifaceted 3D-QSAR analysis for the identification of pharmacophoric features of biphenyl analogues as aromatase inhibitors

Article Biochemistry & Molecular Biology

Identification of potential natural inhibitors of SARS-CoV2 main protease by molecular docking and simulation studies

Sanjay Gupta et al.

Summary: The study identified two potential Mpro inhibitors from Curcuma longa through molecular docking and simulations, showing stronger binding efficacy than standard inhibitors.

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2021)

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Article Chemistry, Multidisciplinary

Gaussian field-based comparative 3D QSAR modelling for the identification of favourable pharmacophoric features of chromene derivatives as selective inhibitors of ALR2 over ALR1

Sant Kumar Verma et al.

Summary: ALR1 and ALR2 are oxo-reductase enzymes belonging to the aldo-keto reductase superfamily, with ALR1 playing a role in various cancers and ALR2 being involved in diabetic complications. Despite their structural homology, molecules targeting ALR2 have struggled with achieving target selectivity due to their similarities. Chromene analogues have shown potential in diverse biological activities, including prevention of diabetic complications.

STRUCTURAL CHEMISTRY (2021)

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Article Biology

Identification of FDA approved drugs and nucleoside analogues as potential SARS-CoV-2 A1pp domain inhibitor: An in silico study

Atul Kumar Singh et al.

Summary: In this study, potential therapeutic molecule NA1 was identified as a lead inhibitor for SARS-CoV-2 A1pp domain through in silico screening. The compound demonstrated strong binding affinity and stable complex formation, with promising potential for future testing and development as therapeutics against human coronavirus. The molecular dynamics simulation and binding free energy analysis further validated the efficacy of NA1, highlighting its potential as a promising candidate for anti-SARS-CoV-2 drug development.

COMPUTERS IN BIOLOGY AND MEDICINE (2021)

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Review Chemistry, Medicinal

Amino Acid Derived Prodrugs: An Approach to Improve the Bioavailabili-ty of Clinically Approved Drugs

Yogesh Singh et al.

Summary: Amino acids derived prodrugs improve drug solubility by conjugating amino acids with parent drug molecules. The approach is gaining acceptance for its ability to meet various characteristics needed for desired pharmacological activity. Due to the structural diversity of amino acids, they can be used as carriers to provide desirable PK-PD characteristics and enhance the bioavailability of approved drugs.

CURRENT TOPICS IN MEDICINAL CHEMISTRY (2021)

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Article Immunology

Phytochemicals present in Indian ginseng possess potential to inhibit SARS-CoV-2 virulence: A molecular docking and MD simulation study

Prem Prakash Kushwaha et al.

Summary: The study found that non-characteristic compounds in Withania somnifera have enhanced potential to bind SARS-Cov-2 Mpro active site compared to characteristic compounds, exhibiting higher inhibitory potential. Further in vitro and in vivo experimentation is recommended to validate the anti-SARS-CoV-2 potential of these lead molecules.

MICROBIAL PATHOGENESIS (2021)

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Article Immunology

Identification of Natural Inhibitors Against SARS-CoV-2 Drugable Targets Using Molecular Docking, Molecular Dynamics Simulation, and MM-PBSA Approach

Prem Prakash Kushwaha et al.

Summary: The study investigated the inhibitory effects of phytochemicals from Indian medicinal plants on SARS-CoV-2 drugable targets through molecular docking, molecular dynamics simulation, and MM-PBSA analysis. Isoquercetin and 10-Hydroxyaloin A were found to have significant efficacy in binding to the active site of SARS-CoV-2 Mpro. Further experimental validation is needed to assess their anti-SARS-CoV-2 potential.

FRONTIERS IN CELLULAR AND INFECTION MICROBIOLOGY (2021)

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Article Chemistry, Multidisciplinary

De novo designing, assessment of target affinity and binding interactions against aromatase: Discovery of novel leads as anti-breast cancer agents

Sant Kumar Verma et al.

Summary: In this study, novel aromatase inhibitors (AIs) were designed using structure-based comprehensive approaches, showing promising drug-likeness properties and high binding affinities towards aromatase. These de novo designed molecules hold potential to be developed as novel AIs for the treatment of hormone dependent breast cancer.

STRUCTURAL CHEMISTRY (2021)

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Article Chemistry, Multidisciplinary

Integrated 3D-QSAR, molecular docking, and molecular dynamics simulation studies on 1 2,3-triazole based derivatives for designing new acetylcholinesterase inhibitors

Khalil El Khatabi et al.

Summary: Alzheimer's disease (AD) is a multifactorial and polygenic disease, where the study focused on a class of compounds for acetylcholinesterase inhibition. The 3D-QSAR study showed good predictability for the compounds, leading to the design of new derivatives with promising activity. Molecular docking and dynamics simulations further supported the efficacy of the designed molecules for potential development of highly effective acetylcholinesterase inhibitors.

TURKISH JOURNAL OF CHEMISTRY (2021)

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Article Chemistry, Medicinal