The IQA Energy Partition in a Drug Design Setting: A Hepatitis C Virus RNA-Dependent RNA Polymerase (NS5B) Case Study.

ABSTRACT: The interaction of the thumb site II of the NS5B protein of hepatitis C virus and a pair of drug candidates was studied using a topological energy decomposition method called interacting quantum atoms (IQA). The atomic energies were then processed by the relative energy gradient (REG) method, which extracts chemical insight by computation based on minimal assumptions. REG reveals the most important IQA energy contributions, by atom and energy type (electrostatics, sterics, and exchange-correlation), that are responsible for the behaviour of the whole system, systematically from a short-range ligand-pocket interaction until a distance of approximately 22 Å. The degree of covalency in various key interatomic interactions can be quantified. No exchange-correlation contribution is responsible

SUBMITTER: Zapata-Acevedo CA 

PROVIDER: S-EPMC9609620 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature