ArticleComputers in biology and medicine2021
A computational approach for rational discovery of inhibitors for non-structural protein 1 of SARS-CoV-2.
Article in Computers in biology and medicine, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 42 papers.
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42 citing papers in PubMed, 72 citations in OpenAlex.
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- A review on structural, non-structural, and accessory proteins of SARS-CoV-2: Highlighting drug target sites.Immunobiology · 2023Review
- Comparative docking studies of drugs and phytocompounds for emerging variants of SARS-CoV-2.3 Biotech · 2023Article
- Inhibition of nonstructural protein 15 of SARS-CoV-2 by golden spice: A computational insight.Cell biochemistry and function · 2022Article
- Pharmacogenomics deliberations of 2-deoxy-d-glucose in the treatment of COVID-19 disease: an in silico approach.3 Biotech · 2022Article
- Beyond the Bark: An Overview of the Chemistry and Biological Activities of Selected Bark Essential Oils.Molecules (Basel, Switzerland) · 2022Review
- Molecular insights on ar-turmerone as a structural, functional and pharmacophoric analogue of synthetic mosquito repellent DEET by comprehensive computational assessment.Scientific reports · 2022Article
- Targeting the SARS-CoV-2 HR1 with Small Molecules as Inhibitors of the Fusion Process.International journal of molecular sciences · 2022Article
- Identification of antiviral peptide inhibitors for receptor binding domain of SARS-CoV-2 omicron and its sub-variants: an in-silico approach.3 Biotech · 2022Article
- In silico evidence of antiviral activity against SARS-CoV-2 main protease of oligosaccharides from Porphyridium sp.The Science of the total environment · 2022Article
- Considering epitopes conservity in targeting SARS-CoV-2 mutations in variants: a novel immunoinformatics approach to vaccine design.Scientific reports · 2022Article
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundNon-structural protein 1 (Nsp1), a virulence agent of SARS-CoV-2, has emerged as an important target for drug discovery. Nsp1 shuts down the host gene function by associating with the 40S ribosomal subunit.
methodsMolecular interactions, drug-likeness, physiochemical property predictions, and robust molecular dynamics (MD) simulations were employed to discover novel Nsp1 inhibitors. In this study, we evaluated a series of molecules based on the plant (Cedrus deodara) derived α,β,γ-Himachalenes scaffolds.
resultsThe results obtained from estimated affinity and ligand efficiency suggested that BCH10, BCH15, BCH16, and BCH17 could act as potential inhibitors of Nsp1. Moreover, MD simulations comprising various MD driven time-dependent analyses and thermodynamic free energy calculations also suggested stable protein-ligand complexes and strong interactions with the binding site. Furthermore, the selected molecules passed drug likeliness parameters and the physiochemical property analysis showed acceptable bioactivity scores.
conclusionThe structural parameters of dynamic simulations revealed that the reported molecules could act as lead compounds against SARS-CoV-2 Nsp1 protein.
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