A DFT Study of the Inhibition of the Papain-like Protease (PLpro) from the SARS Coronavirus by a Group of 4-Piperidinecarboxamide Derivatives.

摘要

ABSTRACT We present an analysis of the relationships between the electronic structure and the SARS coronavirus papain-like protease inhibitory capacity of a series of 4-piperidinecarboxamide derivatives. The electronic structure of all the molecules was calculated within the Density Functional Theory at the B3LYP/631g(d,p) level with full geometry optimization. We found a statistically significant relationship between the variation of the inhibitory capacity and the variation of the values of l.