Design, synthesis, antibacterial evaluation, molecular docking and computational study of 4-alkoxy/aryloxyphenyl cyclopropyl methane oxime derivatives.

A series of new 4-alkoxy/aryloxyphenyl cyclopropyl methane oxime derivatives 2(a-k) were synthesized and fully characterized by FT-IR, 1H-NMR, 13C-NMR and Mass spectrometry techniques. All the synthesized compounds 2(a-k) were assayed for in vitro antibacterial activity against a selected bacterial strain and the compound (2 h) and (2k) exerted excellent activity against Staphylococcus aureus, Escherichia coli and Salmonella typhi strains. The potency of inhibitors and possible interaction mechanism of synthetic oxime (2k) with 1GQN enzyme on Salmonella typhi was explored by molecular docking method.

Synthesis, spectral analysis, molecular docking and DFT studies of 3-(2, 6-dichlorophenyl)-acrylamide and its dimer through QTAIM approach.

In this paper, an experimental study of ()-3-(2,6-dichlorophenyl)-acrylamide and its associated dimer were analysed with molecular docking, DFT and QTAIM approach. To spot, describe, and measure the non-covalent interactions (NCIs) of the atoms in the molecules of the monomer and its dimer, some important topological parameters of the charge densities, acquired from the Bader's QTAIM tool are determined, quantitatively. The bond paths are shown to persist for a range of five types of NCIs such as weak conventional (C-H···Cl) and nonconventional (C-O···C and N-O···Cl), medium (N-H···Cl) and strong O-H···O NCIs revealed by the existence of BCPs (ranging from 1.