ArticleRoyal Society open science2026
Computational identification of potential inhibitors for chikungunya virus nsP2pro.
Article in Royal Society open science, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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1 citing paper in PubMed.
- Computational identification of potential inhibitors for chikungunya virus nsP2pro.Royal Society open science · 2026Article
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2 authors.
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Abstract
Chikungunya virus remains a crucial global health issue with no approved therapy available. In particular, the viral replication is associated with the non-structural protein 2 protease (nsP2pro). In this study, possible inhibitors for nsP2pro from the National Cancer Institute (NCI) database were screened via computational approaches. Molecular docking simulations were initially predicted top potential ligands. MD simulations were then performed to refine the ligand binding pose. During the equilibrium intervals, the ligands formed rigid contacts with the residues Asn476, Ala511, Tyr512, Tyr544 and Trp549 of nsP2pro. Moreover, five compounds probably prevent the biological activity of nsP2pro by increasing the distance of Cys478-Sγ-Nε-His548 and Ser482-Oγ-Nε-His548 pairs. Furthermore, perturbation simulations finally confirmed that NSC 319990, NSC 80731, NSC 80735, NSC 67436 and NSC 37553 compounds exhibited significantly stronger binding affinity, ranging from -9.70 ± 0.61 to -11.71 ± 1.25 kcal mol
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