ArticleScientific reports2023
Multi-structural molecular docking (MOD) combined with molecular dynamics reveal the structural requirements of designing broad-spectrum inhibitors of SARS-CoV-2 entry to host cells.
Article in Scientific reports, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Oxime Functionalization of Naringin and Naringenin: Tuning Structural, Physicochemical, and Biological Profiling.ACS omega · 2026Article
- Streptomyces griseoincarnatus AR2 from the cold desert as a biofactory for secondary metabolites with multifaceted bioactivities, confirmed by in vitro and in silico approaches.Archives of microbiology · 2026Article
- Consensus Pharmacological Interactions for PLK2 Inhibitor Identification in Colorectal Cancer Treatment.Journal of chemical information and modeling · 2026Article
- AI-Driven De Novo Binder Design: From Structure Prediction to Closed-Loop Optimization.Computational and structural biotechnology journal · 2026Review
- Systems biology and microbiome innovations for personalized diabetic retinopathy management.NPJ systems biology and applications · 2025Review
- Design, Synthesis,ACS omega · 2025Article
- Computational identification of PDL1 inhibitors and their cytotoxic effects with silver and gold nanoparticles.Scientific reports · 2024Article
Corrections and comments
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Authors and funding
5 authors.
Funding
Abstract
New variants of SARS-CoV-2 that can escape immune response continue to emerge. Consequently, there is an urgent demand to design small molecule therapeutics inhibiting viral entry to host cells to reduce infectivity rate. Despite numerous in silico and in situ studies, the structural requirement of designing viral-entry inhibitors effective against multiple variants of SARS-CoV-2 has yet to be described. Here we systematically screened the binding of various natural products (NPs) to six different SARS-CoV-2 receptor-binding domain (RBD) structures. We demonstrate that Multi-structural Molecular Docking (MOD) combined with molecular dynamics calculations allowed us to predict a vulnerable site of RBD and the structural requirement of ligands binding to this vulnerable site. We expect that our findings lay the foundation for in silico screening and identification of lead molecules to guide drug discovery into designing new broad-spectrum lead molecules to counter the threat of future variants of SARS-CoV-2.
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Registered trials
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