Three-dimensional quantitative structure-activity relationship of 1,4-dihydropyridines as antitubercular agents.

Three-dimensional quantitative structure-activity relationship (3D QSAR) methods, comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA), were applied on a series of 1,4-dihydropyridines possessing antitubercular activity. The study was performed using 33 compounds, in which 22 molecules were used for the derivation of the 3D QSAR models (training set) and 11 molecules were used to evaluate the predictive ability of the derived models (test set). Superimpositions were performed using three alignment rules: atom-based fitting, SYBYL QSAR rigid body field fit of the steric and electrostatic fields of the molecules, and flexible fitting (multifit).

Antimicrobial activity of new coumarin derivatives.

A preliminary exploration of coumarin analogs as novel antimicrobial agents was carried out to determine the basic features of the structure responsible for the observed biological activity. The substituents ester or carboxylic acid on the coumarin ring were needed to have potent inhibitory activity against both Gram-positive and Gram-negative bacteria. The presence of phenolic hydroxyl group and/or carboxylic acid was necessary to possess higher activity against Helicobacter pylori.