A model to study the inhibition of nsP2B-nsP3 protease of dengue virus with imidazole, oxazole, triazole thiadiazole, and thiazolidine based scaffolds.

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ID: 4757
2019
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Abstract
A theoretical model was developed to allosterically inhibit the biological activity of dengue virus (DENV) by targeting the non-structural protein ns2B-nsP3 protease based on the studies. The imidazole, oxazole, triazole, thiadiazole, and thiazolidine based scaffolds were imported from the ZINC database, reported by various research group with different biological activity. They were found biologically active as they contain heterocyclic fragments. Generic evolutionary based molecular docking was performed to screen the highly potent molecule. The docking results show that the molecule having ZINC ID-633972 is best inhibitor. Further, the bioavailability and other physiochemical parameters were also calculated for the top four molecule. The highly potent molecule was further refined by the density functional theory and molecular dynamic (MD) simulation. The MD analysis coroborate the successful docking of the molecule in the binding cavity of nsP2B-nsP3 protease of DENV. The Molecular Mechanics Poisson-Boltzmann Surface Area approach was also applied and result coroborate the docking and MD result.
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vishvakarma2019aheliyon Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Vishvakarma, Vijay Kumar;Shukla, Nidhi;Reetu, ;Kumari, Kamlesh;Patel, Rajan;Singh, Prashant;
Journal Heliyon
Year 2019
DOI
10.1016/j.heliyon.2019.e02124
URL
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