ArticleJournal of biomolecular structure & dynamics2021
Computer-aided screening for potential TMPRSS2 inhibitors: a combination of pharmacophore modeling, molecular docking and molecular dynamics simulation approaches.
Article in Journal of biomolecular structure & dynamics, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 33 papers.
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33 citing papers in PubMed.
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- In-silico repurposing of antiviral compounds against Marburg virus: a computational drug discovery approach.In silico pharmacology · 2025Article
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- Identification of Potential FDA-Approved Inhibitors of SARS-CoV-2 Helicase Through a MultistepMedicinal chemistry (Shariqah (United Arab Emirates)) · 2025Article
- IntegratedCurrent medicinal chemistry · 2025Article
- Inhibitor design for TMPRSS2: insights from computational analysis of its backbone hydrogen bonds using a simple descriptor.European biophysics journal : EBJ · 2024Article
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- Advances in Drug Discovery and Design using Computer-aided Molecular Modeling.Current computer-aided drug design · 2024Review
- 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 study of alkaloids with quercetin nucleus for inhibition of SARS-CoV-2 protease and receptor cell protease.PloS one · 2024Article
- CSC01 shows promise as a potential inhibitor of the oncogenic G13D mutant of KRAS: an in silico approach.Amino acids · 2023Article
- Evaluation of therapeutic potentials of selected phytochemicals against Nipah virus, a multi-dimensional in silico study.3 Biotech · 2023Article
- MasitinibL shows promise as a drug-like analog of masitinib that elicits comparable SARS-Cov-2 3CLpro inhibition with low kinase preference.Scientific reports · 2023Article
- Identification of Novel Natural Dual HDAC and Hsp90 Inhibitors for Metastatic TNBC Using e-Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Studies.Molecules (Basel, Switzerland) · 2023Article
- CHAPERONComputational and structural biotechnology journal · 2023Article
- Ligand and Structure-Based In Silico Determination of the Most Promising SARS-CoV-2 nsp16-nsp10 2'-Molecules (Basel, Switzerland) · 2022Article
- Pharmacoinformatics-based identification of transmembrane protease serine-2 inhibitors from Morus Alba as SARS-CoV-2 cell entry inhibitors.Molecular diversity · 2022Article
- Discovery of novel natural products as dual MNK/PIM inhibitors for acute myeloid leukemia treatment: Pharmacophore modeling, molecular docking, and molecular dynamics studies.Frontiers in chemistry · 2022Article
- De Novo Design of Cathepsin B1 Inhibitors as Potential Anti-Schistosomal Agents Using Computational Studies.Advances and applications in bioinformatics and chemistry : AABC · 2022Article
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4 authors.
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Abstract
Transmembrane serine protease 2 (TMPRSS2) has been established as one of the host proteins that facilitate entry of coronaviruses into host cells. One of the approaches often employed towards preventing the entry and proliferation of viruses is computer-aided inhibition studies to identify potent compounds that can inhibit activity of viral targets in the host through binding at the active site. In this study, we developed a pharmacophore model of reportedly potent drugs against severe acute respiratory syndrome coronaviruses 1 and 2 (SARS-CoV-1 and -2). The model was used to screen the ZINC database for commercially available compounds having similar features with the experimentally tested drugs. The top 3000 compounds retrieved were docked into the active sites of a homology-modelled TMPRSS2. Docking scores of the top binders were validated and the top-ranked compounds were subjected to ADME, Lipinski's and medicinal Chemistry property predictions for druglikeness analyses. Two lead compounds, ZINC64606047 and ZINC05296775, were identified having binding affinities higher than those of the reference inhibitors, favorable interactions with TMPRSS2 active site residues and good ADME and medicinal chemistry properties. Molecular dynamics simulation was used to assess the stability and dynamics of the interactions of these compounds with TMPRSS2. Binding free energy and contribution energy evaluations were determined using MMPBSA method. Analyses of the trajectory dynamics collectively established further that the lead compounds bound and interacted stably with active site residues of TMPRSS2. Nonetheless, experimental studies are needed to further assess the potentials of these compounds as possible therapeutics against coronaviruses.Communicated by Ramaswamy H. Sarma.
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