ArticleMolecular diversity2021
First structure-activity relationship analysis of SARS-CoV-2 virus main protease (Mpro) inhibitors: an endeavor on COVID-19 drug discovery.
Article in Molecular diversity, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 25 papers.
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Who cites it
25 citing papers in PubMed.
- IntegratedCurrent medicinal chemistry · 2025Article
- Exploring the key structural attributes and chemico-biological interactions of pyridinone-based SARS-CoV-2 3CLHeliyon · 2024Article
- Lessons learnt from broad-spectrum coronavirus antiviral drug discovery.Expert opinion on drug discovery · 2024Review
- Identification of Pyrazole Derivatives of Usnic Acid as Novel Inhibitor of SARS-CoV-2 Main Protease Through Virtual Screening Approaches.Molecular biotechnology · 2024Article
- Review
- Integrated study of Quercetin as a potent SARS-CoV-2 RdRp inhibitor: Binding interactions, MD simulations, and In vitro assays.PloS one · 2024Article
- In silico identification of 1,2,4-triazoles as potential Candida Albicans inhibitors using 3D-QSAR, molecular docking, molecular dynamics simulations, and ADMET profiling.Molecular diversity · 2023Article
- Novel CYP11A1-Derived Vitamin D and Lumisterol Biometabolites for the Management of COVID-19.Nutrients · 2022Review
- A critical analysis of urea transporter B inhibitors: molecular fingerprints, pharmacophore features for the development of next-generation diuretics.Molecular diversity · 2022Article
- The effect of various compounds on the COVID mechanisms, from chemical to molecular aspects.Biophysical chemistry · 2022Review
- Novel covalent and non-covalent complex-based pharmacophore models of SARS-CoV-2 main protease (MScientific reports · 2022Article
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- A multilevel approach for screening natural compounds as an antiviral agent for COVID-19.Computational biology and chemistry · 2022Article
- Investigating novel thiazolyl-indazole derivatives as scaffolds for SARS-CoV-2 MEuropean journal of medicinal chemistry reports · 2022Article
- Ligand and Structure-Based In Silico Determination of the Most Promising SARS-CoV-2 nsp16-nsp10 2'-Molecules (Basel, Switzerland) · 2022Article
- Discovery of SARS-CoV-2 3CLInternational journal of molecular sciences · 2022Article
- Exploring naphthyl derivatives as SARS-CoV papain-like protease (PLpro) inhibitors and its implications in COVID-19 drug discovery.Molecular diversity · 2022Article
- Virus structure and structure-based antivirals.Current opinion in virology · 2021Review
- Antiviral evaluation of hydroxyethylamine analogs: Inhibitors of SARS-CoV-2 main protease (3CLpro), a virtual screening and simulation approach.Bioorganic & medicinal chemistry · 2021Article
- A Mild and Highly Diastereoselective Preparation ofThe Journal of organic chemistry · 2021Article
Corrections and comments
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Main protease (Mpro) of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) intervenes in the replication and transcription processes of the virus. Hence, it is a lucrative target for anti-viral drug development. In this study, molecular modeling analyses were performed on the structure activity data of recently reported diverse SARS-CoV-2 Mpro inhibitors to understand the structural requirements for higher inhibitory activity. The classification-based quantitative structure-activity relationship (QSAR) models were generated between SARS-CoV-2 Mpro inhibitory activities and different descriptors. Identification of structural fingerprints to increase or decrease in the inhibitory activity was mapped for possible inclusion/exclusion of these fingerprints in the lead optimization process. Challenges in ADME properties of protease inhibitors were also discussed to overcome the problems of oral bioavailability. Further, depending on the modeling results, we have proposed novel as well as potent SARS-CoV-2 Mpro inhibitors.
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