ArticleJournal of pharmacological sciences2021
Computational study of the therapeutic potentials of a new series of imidazole derivatives against SARS-CoV-2.
Article in Journal of pharmacological sciences, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed.
- Recent Progress in the Sustainable Synthesis of Imidazole Derivatives: Advances in Multicomponent Reactions, Catalysis, and Green Chemistry.Molecules (Basel, Switzerland) · 2026Review
- Exploring FabH inhibitors for antimicrobial therapy: medicinal chemistry, synthetic approaches, and SAR evaluation.Molecular diversity · 2026Review
- Investigating the potential of the Chinese herbal remedy SS-1 for the treatment of Sjögren's syndrome via the interleukin-17 signaling axis.Journal of traditional and complementary medicine · 2026Article
- Molecular modeling of the interactions of compounds ofIn silico pharmacology · 2025Article
- Computational andBiomedical reports · 2024Article
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- Phytochemical identification and in silico elucidation of interactions of bioactive compounds fromIn silico pharmacology · 2024Article
- Assessing the Potential Contribution of In Silico Studies in Discovering Drug Candidates That Interact with Various SARS-CoV-2 Receptors.International journal of molecular sciences · 2023Review
- Profiling the Antidiabetic Potential of Compounds Identified from Fractionated Extracts ofMolecules (Basel, Switzerland) · 2023Article
- Computational and Preclinical Prediction of the Antimicrobial Properties of an Agent Isolated fromMolecules (Basel, Switzerland) · 2023Article
- Modern drug discovery for inflammatory bowel disease: The role of computational methods.World journal of gastroenterology · 2023Review
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- Synthesis of pyrazolo[5',1':2,3]imidazo[1,5-RSC advances · 2022Article
- In silico study of potential antiviral activity of copper(II) complexes with non-steroidal anti-inflammatory drugs on various SARS-CoV-2 target proteins.Journal of inorganic biochemistry · 2022Article
- A Computational Approach to Elucidate the Interactions of Chemicals FromFrontiers in medicine · 2022Article
- Niclosamide for Covid-19: bridging the gap.Molecular biology reports · 2021Review
- Identification of lead compounds from large natural product library targeting 3C-like protease of SARS-CoV-2 using E-pharmacophore modelling, QSAR and molecular dynamics simulation.In silico pharmacology · 2021Article
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Authors and funding
11 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Owing to the urgent need for therapeutic interventions against the SARS-coronavirus 2 (SARS-CoV-2) pandemic, we employed an in silico approach to evaluate the SARS-CoV-2 inhibitory potential of newly synthesized imidazoles. The inhibitory potentials of the compounds against SARS-CoV-2 drug targets - main protease (Mpro), spike protein (Spro) and RNA-dependent RNA polymerase (RdRp) were investigated through molecular docking analysis. The binding free energy of the protein-ligand complexes were estimated, pharmacophore models were generated and the absorption, distribution, metabolism, excretion and toxicity (ADMET) properties of the compounds were determined. The compounds displayed various levels of binding affinities for the SARS-CoV-2 drug targets. Bisimidazole C2 scored highest against all the targets, with its aromatic rings including the two imidazole groups contributing to the binding. Among the phenyl-substituted 1H-imidazoles, C9 scored highest against all targets. C11 scored highest against Spro and C12 against Mpro and RdRp among the thiophene-imidazoles. The compounds interacted with HIS 41 - CYS 145 and GLU 288 - ASP 289 - GLU 290 of Mpro, ASN 501 of Spro receptor binding motif and some active site amino acids of RdRp. These novel imidazole compounds could be further developed as drug candidates against SARS-CoV-2 following lead optimization and experimental studies.
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