QSAR study of antituberculosis activity of oxadiazole derivatives using DFT calculations

Autor:	Sharieh Hosseini, Sepideh Ketabi, Golnar Hasheminasab
Rok vydání:	2022
Předmět:	Oxadiazoles Antitubercular Agents Quantitative Structure-Activity Relationship Mycobacterium tuberculosis Cell Biology Molecular Biology Biochemistry Density Functional Theory
Zdroj:	Journal of Receptors and Signal Transduction. 42:503-511
ISSN:	1532-4281 1079-9893
Popis:	Mycobacterium tuberculosis (Mtb) is the causative agent of infectious diseases worldwide. Oxadiazole derivatives have many biological activities and can be a good alternative to antimicrobial drugs. In this study, the quantitative structure-activity relationship (QSAR) of fifty-one novel oxadiazoles derivatives has been studied using the density functional theory (DFT) and statistical methods. Becke's three-parameter hybrid method and the Lee-Yang-Parr B3LYP functional employing 6-31++G (d) basis set are used to calculated quantum chemical descriptors using Gaussian09 software. The other descriptors including Lipinski, physicochemistry, topological, etc. were calculated using Chembio3d software. Statistically, the best correlation between the independent variables and the PMIC as the dependent variable was a 6-variable equation for which the correlation coefficient were as follows
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ccb9830ff9d27d6c826700c8156ab428 https://doi.org/10.1080/10799893.2022.2044860 Zobrazit plný text záznamu