3D QSAR Modeling and Molecular Docking Studies on a Series of Triazole Analogues as Antibacterial Agents

Autor:	Adib Ghaleb, Mohammed Bouachrine, Adnane Aouidate, Tahar Lakhlifi, A. Sbai
Rok vydání:	2018
Předmět:	0301 basic medicine Inorganic Chemistry 03 medical and health sciences chemistry.chemical_compound Quantitative structure–activity relationship 030104 developmental biology Training set chemistry Computational chemistry Materials Chemistry Triazole Physical and Theoretical Chemistry Field analysis
Zdroj:	Journal of Structural Chemistry. 59:1544-1554
ISSN:	1573-8779 0022-4766
Popis:	The 3D QSAR analysis using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) techniques is performed on novel nalidixic acid based 1,2,4-triazole derivatives suggested earlier as antibacterial agents. The CoMFA and CoMSIA models employed for a training set of 28 compounds gives reliable values of Q2 (0.53 and 0.52, respectively) and R2 (0.79 and 0.85, respectively). The contour maps produced by the CoMFA and CoMSIA models are used to determine a three-dimensional quantitative structure-activity relationship. Based on the 3D QSAR contours new molecules with high predicted activities are designed. In addition, surflex-docking is performed to confirm the stability of predicted molecules in the receptor.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c97513229715b95b7e1a55ea220fe1ee https://doi.org/10.1134/s0022476618070053 Zobrazit plný text záznamu Plný text ve formátu PDF