Development of a theoretical model for the inhibition of nsP3 protease of Chikungunya virus using pyranooxazoles.

Journal of Biomolecular Structure & Dynamics
Durgesh KumarPrashant Singh

Abstract

Chikungunya virus (CHIKV) causes Chikungunya fever (CHIKF) and till date no effective medicine for its cure is available in market. Different research groups find various possible interactions between small molecules and non-structural proteins, viz. nsP3, one of the most important viral elements in CHIKV. In this work, authors have studied the interactions of nsP3 protease of CHIKV with pyranooxazoles. Initially, a one-pot three-component reaction was designed using oxazolidine-2,4-dione, benzaldehyde and cyanoethylacetate to get a proposed biological active molecule, i.e. based on pyranooxazoles. The mechanism for the synthesis of the product based on pyranooxazole was studied through density functional theory (DFT) using Gaussian. Then, a library of the obtained pyranooxazole was created through computational tools by varying the substituents. Further, virtual screening of the designed library of pyranooxazoles (200 compounds) against nsP3 protease of CHIKV was performed. Herein, CMPD 104 showed strongest binding affinity toward the targeted nsP3 protease of CHIKV, based on the least binding energy obtained from docking. Based on docking results, the pharmacological, toxicity, biological score and Lipinski's filters were stu...Continue Reading

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Citations

Oct 20, 2020·Journal of Biomolecular Structure & Dynamics·Mahendra Kumar MeenaPrashant Singh
Jan 22, 2021·Journal of Biomolecular Structure & Dynamics·Mahendera Kumar MeenaPrashant Singh
Mar 31, 2021·Journal of Biomolecular Structure & Dynamics·Durgesh KumarPrashant Singh
Aug 7, 2021·Journal of Biomolecular Structure & Dynamics·Meenakshi Chaudhary, Deepak Sehgal

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Software Mentioned

iGemdock
PBSA
Discovery Studio
MM
AMBER suite MD
molinspiration
Pymol
swissadme
GBSA
py

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