Natural and synthetic potential inhibitors of endoribonuclease Nsp15 encoded by Middle East Respiratory Syndrome Coronavirus (MERS-CoV). Computer modelingin silicoexperiments.p-Coumaric acid, Curcumin and their Boronic acid derivatives compared to Hydroxychloroquine and its Boronic acid derivative

Abstract

AbstractBased on the structural and biochemical characterization of endoribonuclease Nsp15 in crystal structure PDB code 5YVD, I am providing plausible inhibitors of this enzyme. In this report I intent to signal that is possible to inhibit this enzyme by the use of natural occurring compounds and their boronic acid derivatives, compounds with borono B(OH)2groups. Boronic acids are atracted to serine side chains in the active site of serine proteases, in this case an endoribonuclease. 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,in silicoexperiments. I also compared the above mentioned compounds to Hydroxychloroquine and its boronic acid derivative. I usedAutoDock Vina, UCSF Chimera1.12,DeepView / Swiss-Pdb Viewer4 1.0,Sulp3.0,PubChem, MDL Isis Draw2.5,OpenBabelGUI2.2.3, andMicrosoft WordPad. As hardware I used a VAIO loptop with Intel Core i5 withMicrosoft Windows8.0, and a Dell loptop Inspiron E 1405 with an Intel Core Duo withMicrosoft WindowsXp (off line).