3D-QSAR, ADME-Tox, and molecular docking of semisynthetic triterpene derivatives as antibacterial and insecticide agents.

ABSTRACT: In the present work, 27 triterpene derivatives have been subjected to 3D-QSAR, ADME-Tox, and molecular docking for their insecticidal activity. The selected derivatives are previously semi-synthesized based on compounds obtained from Euphorbia resinifera and Euphorbia officinarum latex. The in silico studies were used to predict and to evaluate the antibacterial and insecticidal properties of the 3D structure of triterpene derivatives. The 3D-QSAR models are developed using CoMFA and CoMSIA techniques, and they have showed excellent statistical results (R ² = 0.99; Q ² = 0.672; R ² _pred = 0.91 for CoMFA and R ² = 0.97; Q² = 0.61; R ² _pred = 0.94 for CoMSI

SUBMITTER: Daoui O 

PROVIDER: S-EPMC8941842 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature