ArticleMedicinal chemistry (Shariqah (United Arab Emirates))2024
Structure-based Virtual Screening from Natural Products as Inhibitors of SARS-CoV-2 Spike Protein and ACE2 Receptor Binding and their Biological Evaluation
Article in Medicinal chemistry (Shariqah (United Arab Emirates)), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
What it found
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Who cites it
3 citing papers in PubMed.
- An In Silico and In Vitro Approach Identified Potential Trypanothione Synthetase Inhibitors with Trypanocidal Activity.Molecules (Basel, Switzerland) · 2026Article
- Curcumin-Based Virtual Screening Identifies Inhibitors of SARS-CoV-2 Spike Protein and ACE2 Receptor Binding.Medicinal chemistry (Shariqah (United Arab Emirates)) · 2026Article
- The Arg108Cys Variant of Methylmalonyl-CoA Mutase: Clinical Implications for the Mexican Population Based on Molecular Dynamics and Docking.International journal of molecular sciences · 2025Article
Corrections and comments
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Authors and funding
8 authors.
Funding
Abstract
backgroundIn the last years, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) caused more than 760 million infections and 6.9 million deaths. Currently, remains a public health problem with limited pharmacological treatments. Among the virus drug targets, the SARS-CoV-2 spike protein attracts the development of new anti-SARS-CoV-2 agents.
objectiveThe aim of this work was to identify new compounds derived from natural products (BIOFACQUIM and Selleckchem databases) as potential inhibitors of the spike receptor binding domain (RBD)-ACE2 binding complex.
methodsMolecular docking, molecular dynamics simulations, and ADME-Tox analysis were performed to screen and select the potential inhibitors. ELISA-based enzyme assay was done to confirm our predictive model.
resultsTwenty compounds were identified as potential binders of RBD of the spike protein.
conclusionCompound B-8 can be used as a scaffold to develop new and more efficient antiviral drugs.
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Registered trials
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