ArticleMolecular diversity2021
Molecular docking, binding mode analysis, molecular dynamics, and prediction of ADMET/toxicity properties of selective potential antiviral agents against SARS-CoV-2 main protease: an effort toward drug repurposing to combat COVID-19.
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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 24 papers.
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24citing papers in PubMed
6.6field-weighted citation impact, top 3% of its field
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Who cites it
24 citing papers in PubMed, 59 citations in OpenAlex.
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- In silico screening of naturally derived dietary compounds as potential butyrylcholinesterase inhibitors for Alzheimer's disease treatment.Scientific reports · 2025Article
- Systems Biology-Driven Discovery of Host-Targeted Therapeutics for Oropouche Virus: Integrating Network Pharmacology, Molecular Docking, and Drug Repurposing.Pharmaceuticals (Basel, Switzerland) · 2025Article
- Repurposing the in-house generated Alzheimer's disease targeting molecules through computational and preliminary in-vitro studies for the management of SARS-coronavirus-2.Molecular diversity · 2024Article
- Baicalein analogues as prospective SARS-CoV-2 main protease (MData in brief · 2024Article
- Cheminformatics approach to identify andrographolide derivatives as dual inhibitors of methyltransferases (nsp14 and nsp16) of SARS-CoV-2.Scientific reports · 2024Article
- Advances in Drug Discovery and Design using Computer-aided Molecular Modeling.Current computer-aided drug design · 2024Review
- Quinazolin-4-one/3-cyanopyridin-2-one Hybrids as Dual Inhibitors of EGFR and BRAFPharmaceuticals (Basel, Switzerland) · 2023Article
- Design, Synthesis, and Biological Evaluation of Novel 3-Cyanopyridone/Pyrazoline Hybrids as Potential Apoptotic Antiproliferative Agents Targeting EGFR/BRAFMolecules (Basel, Switzerland) · 2023Article
- Docking covalent targets for drug discovery: stimulating the computer-aided drug design community of possible pitfalls and erroneous practices.Molecular diversity · 2023Review
- Design, Synthesis, Antiproliferative Actions, and DFT Studies of New Bis-Pyrazoline Derivatives as Dual EGFR/BRAFInternational journal of molecular sciences · 2023Article
- Broad-Spectrum Antivirals Derived from Natural Products.Viruses · 2023Review
- Glycyrrhizin as a promising kryptonite against SARS-CoV-2: Clinical, experimental, and theoretical evidences.Journal of molecular structure · 2023Review
- Pan-Genomics ofLife (Basel, Switzerland) · 2023Article
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
Corrections and comments
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Authors and funding
9 authors at 2 institutions in 1 country.
Himanshu RaiRoom # 23, Department of Pharmaceutical Engineering and Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi, Uttar Pradesh, 221005, India.
Atanu BarikRoom # 23, Department of Pharmaceutical Engineering and Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi, Uttar Pradesh, 221005, India.
Yash Pal SinghRoom # 23, Department of Pharmaceutical Engineering and Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi, Uttar Pradesh, 221005, India.
Akhil SureshDepartment of Pharmaceutics, Manipal College of Pharmaceutical Sciences (MCOPS), Manipal Academy of Higher Education, Manipal, Karnataka, 576104, India.
Lovejit SinghRoom # 23, Department of Pharmaceutical Engineering and Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi, Uttar Pradesh, 221005, India.
Gourav SinghRoom # 23, Department of Pharmaceutical Engineering and Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi, Uttar Pradesh, 221005, India.
Usha Yogendra NayakDepartment of Pharmaceutics, Manipal College of Pharmaceutical Sciences (MCOPS), Manipal Academy of Higher Education, Manipal, Karnataka, 576104, India.
Vikash Kumar DubeySchool of Biochemical Engineering, Indian Institute of Technology (Banaras Hindu University), Varanasi, Uttar Pradesh, 221005, India.
Gyan ModiRoom # 23, Department of Pharmaceutical Engineering and Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi, Uttar Pradesh, 221005, India. gpmodi.phe@itbhu.ac.in.ORCID http://orcid.org/0000-0002-8003-5566
Banaras Hindu University · INManipal Academy of Higher Education · IN
Funding
science and engineering research board CVD/2020/000031
Abstract
The importance of the main protease (M
Indexed as
Absorption, PhysicochemicalCOVID-19 Drug TreatmentDrug RepositioningMolecular Docking SimulationMolecular Dynamics SimulationAntiviral AgentsCoronavirus 3C ProteasesProtein ConformationSARS-CoV-2Antiviral AgentsCoronavirus 3C ProteasesDynamics/simulation studyMolecular dockingPotential antiviral agentsSARS-CoV-2 main protease (Mpro)
Identifiers
What OpenQuestion holds
Textmetadata
Read underepoch 390
Registered trials
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.