Feb 20, 2014

Natural and synthetic probable inhibitors of endoribonuclease Nsp15 encoded by Middle East Respiratory Syndrome Coronavirus (MERS-CoV). Computer modeling approach. p-coumaric acid, Curcumin and their Boronic acid derivatives

BioRxiv : the Preprint Server for Biology
Liya WangLincoln Stein

Abstract

Based on the structural and biochemical characterization of endoribonuclease Nsp15 in crystal structure, I am providing probable inhibitors of this enzyme. In this report I intent to signal that is possible to inhibit these enzymes by the use of naturaral occurring compound and their boronic acid derivatives, compounds with boronate B(OH)2 groups. Boronic acids are atracted to serine side chains in the active site of serine proteases. Actual lab tests need to be conducted, nevertheless I venture here to propose four compounds: p-coumaric acid, Curcumin and their boronic acid derivatives with the use of computer modeling. I used AutoDock Vina, UCSF Chimera 1.12, DeepView / Swiss-Pdb Viewer, Sulp3.0, PubChem, MDL Isis Draw 2.5, OpenBabelGUI 2.2.3, and Microsoft word pad. As hardware I used a VAIO loptop with Intel Core i5 with Window 8.0, and a Dell loptop Inspiron E 1405 with an Intel Core Duo with Windows Xp.

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Mentioned in this Paper

Genome-Wide Association Study
Environmental Infrastructure
Disease Management
Analysis
Gene Clusters
Genotype Determination
Phenotype Determination

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