Insight into the C-F bond mechanism of molecular analogs for antibacterial drug design

Abstract

The activities of biological molecules usually rely on both of intra-molecular and intermolecular interactions between their function groups. These interactions include interonic attraction theory, Van der Waal's forces and the function of geometry on the individual molecules, whether they are naturally or synthetic. The purpose of this study was to evaluate the antibacterial activity of C-F bond compound using combination of experiments verification and theoretical calculation. We target on the insect natural products from the maggots of Chrysomyis megacephala Fabricius. Based on density functional theory(DFT) and B3LYP method, a theoretical study of the C-F bond on fluoride was designed to explore compounds 2 and 4 antibacterial structure-activity relationship. With the progress in DFT, first-principle calculation based on DFT has gradually become a routine method for drug design, quantum chemistry and other science fields.

First complete NMR data and theoretical study of an antimicrobial formylated dihydrochalcone from Psidium guineense Sw

“…The transition state for the internal rotation through θ 1 was optimized at the same DFT level. In special, DFT methods are very popular in studies of proper identification of new natural products (Farooq et al 2015;Liu et al 2018;Cao et al 2019;Semenov & Krivdin 2020). The hydrogen interactions in the studied molecule must be well described.…”