ArticleJournal of King Saud University. Science2021
Repurposing benzimidazole and benzothiazole derivatives as potential inhibitors of SARS-CoV-2: DFT, QSAR, molecular docking, molecular dynamics simulation, and
Article in Journal of King Saud University. Science, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
What it found
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Who cites it
21 citing papers in PubMed, 63 citations in OpenAlex.
- Mechanistic insight into anti-inflammatory activity of Fagonia cretica via COX inhibition and multimodal pharmacological evaluation.Inflammopharmacology · 2026Article
- Spectrochemical, medicinal, and toxicological studies of moxifloxacin and its novel analogs: a quantum chemistry and drug discovery approach.RSC advances · 2026Article
- Chromene-Thiazole Derivatives as Potential SARS-CoV‑2 MACS omega · 2025Article
- DFT supported computational insights into Withaferin A structure and its binding interaction with Hsp90.Scientific reports · 2025Article
- Unraveling the Interaction Mechanism of the Compounds From Cladophora sp to Recognize Prospective Larvicidal and Bactericidal Activities: In vitro and In Silico Approaches.Molecular biotechnology · 2025Article
- Synthesis, characterization, molecular docking studies, and theoretical calculations of novel Ni (II), Cu (II), and Zn (II) complexes based on benzothiazole derivative.BMC chemistry · 2025Article
- Computational approaches: atom-based 3D-QSAR, molecular docking, ADME-Tox, MD simulation and DFT to find novel multi-targeted anti-tubercular agents.BMC chemistry · 2025Article
- α-Amylase inhibitory potential of dihydropyrano coumarins: In silico and DFT analysis.3 Biotech · 2025Article
- Molecular docking, pharmacological profiling, and MD simulations of glycolytic inhibitors targeting novel SARS CoV-2 main protease and spike protein.In silico pharmacology · 2025Article
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- JN. 1 and cardiac-related clinical manifestations: a current public health concern.Frontiers in cardiovascular medicine · 2024Article
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- Ternary Mixture of Pentanamide in Solvent Analogy with Halogenated Phenol: Experimental, Theoretical, andACS omega · 2023Article
- Identification of medicinal plant-based phytochemicals as a potential inhibitor for SARS-CoV-2 main protease (MComputers in biology and medicine · 2023Article
- Benzimidazole compound abrogates SARS-COV-2 receptor-binding domain (RBD)/ACE2 interaction In vitro.Microbial pathogenesis · 2023Article
- Ethnomedicinal values ofFrontiers in chemistry · 2023Review
- Molecular modelling and simulation techniques to investigate the effects of fungal metabolites on the SARS-CoV-2 RdRp protein inhibition.Journal of King Saud University. Science · 2022Article
- Computational studies on potential new anti-Covid-19 agents with a multi-target mode of action.Journal of King Saud University. Science · 2022Article
- SARS-CoV-2 and its variants of concern including Omicron: A never ending pandemic.Chemical biology & drug design · 2022Review
- A computational study of potential therapeutics for COVID-19 invoking conceptual density functional theory.Structural chemistry · 2022Article
Corrections and comments
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Authors and funding
11 authors at 10 institutions in 6 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Density Functional Theory (DFT) and Quantitative Structure-Activity Relationship (QSAR) studies were performed on four benzimidazoles (compounds 1-4) and two benzothiazoles (compounds 5 and 6), previously synthesized by our group. The compounds were also investigated for their binding affinity and interactions with the SARS-CoV-2 M
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Registered trials
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.