ArticleBiomolecules2021
Molecular Simulation-Based Investigation of Highly Potent Natural Products to Abrogate Formation of the nsp10-nsp16 Complex of SARS-CoV-2.
Article in Biomolecules, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed.
- African Natural Products Database (ANPDB): A resource for exploring the therapeutic potential of natural compounds from Africa.Nucleic acids research · 2026Article
- Assay development and screening of inhibitors targeting the SARS-CoV-2 2'-O-methyltransferase NSP16.Pharmaceutical science advances · 2025Article
- Rare taxa as the major drivers of the secondary metabolite accumulation in Rheum tanguticum.BMC plant biology · 2025Article
- Structure-Based Virtual Screening for Methyltransferase Inhibitors of SARS-CoV-2 nsp14 and nsp16.Molecules (Basel, Switzerland) · 2024Article
- CuO nanoparticles for green synthesis of significant anti-Helicobacter pylori compounds with in silico studies.Scientific reports · 2024Article
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- The regulation of antiviral innate immunity through non-mFrontiers in immunology · 2023Review
- A Non-Structural Protein of Severe Acute Respiratory Syndrome Coronavirus 2 with a Potential Ability to Reduce Blood Glucose for Use in Controlling Type 2 Diabetes Mellitus.Archives of Razi Institute · 2022Article
- Phenolic compounds versus SARS-CoV-2: An update on the main findings against COVID-19.Heliyon · 2022Review
- Discovery of natural products to block SARS-CoV-2 S-protein interaction with Neuropilin-1 receptor: A molecular dynamics simulation approach.Microbial pathogenesis · 2022Article
- Novel Inhibitors of 2'-Molecules (Basel, Switzerland) · 2022Article
- The dolabellane diterpenes as potential inhibitors of the SARS-CoV-2 main protease: molecular insight of the inhibitory mechanism through computational studies.RSC advances · 2021Article
- ORF8a as a viroporin in SARS-CoV-2 infection?Cytokine & growth factor reviews · 2021Article
- Current status of structure-based drug repurposing against COVID-19 by targeting SARS-CoV-2 proteins.Biophysics and physicobiology · 2021Article
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Authors and funding
6 authors.
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Abstract
The SARS-CoV-2 non-structural protein (nsp) nsp10-nsp16 complex is essential for the 2'-O-methylation of viral mRNA, a crucial step for evading the innate immune system, and it is an essential process in SARS-CoV-2 life cycle. Therefore, detecting molecules that can disrupt the nsp10-nsp16 interaction are prospective antiviral drugs. In this study, we screened the North African Natural Products database (NANPDB) for molecules that can interact with the nsp10 interface and disturb the nsp10-nsp16 complex formation. Following rigorous screening and validation steps, in addition to toxic side effects, drug interactions and a risk /benefit assessment, we identified four compounds (genkwanin-6-C-beta-glucopyranoside, paraliane diterpene, 4,5-di-p-trans-coumaroylquinic acid and citrinamide A) that showed the best binding affinity and most favourable interaction with nsp10 interface residues. To understand the conformational stability and dynamic features of nsp10 bound to the four selected compounds, we subjected each complex to 200 ns molecular dynamics simulations. We then calculated the free binding energies of compounds interacting with nsp10 structure using the molecular mechanics-generalised Born surface area (MMGBSA). Of the four compounds, genkwanin-6-C-beta-glucopyranoside demonstrated the most stable complex with nsp10, in addition to a tighter binding affinity of -37.4 ± 1.3 Kcal/mol. This potential to disrupt the nsp10-nsp16 interface interaction and inhibit it now sets the path for functional studies.
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