title: DFT-based QSAR models to predict the antimycobacterial activity of chalcones.
abstract: In this study, antimycobacterial activity of a set of synthesized chalcone derivatives against Mycobacterium tuberculosis H37Rv was investigated by quantitative structure-activity relationship (QSAR) analysis using density functional theory (DFT) and molecular mechanics (MM+)-based descriptors in both gas and solvent phases. The best molecular descriptors identified were hardness, E(HOMO) , MR(A-4)  and MR(B-4')  that contributed to the antimycobacterial activity of the chalcones as independent factors. The correlation of these four descriptors with their antimycobacterial activity increases with the inclusion of solvent medium, indicating their importance in studying biological activity. QSAR models revealed that in gas phase, lower values of E(HOMO) , MR(A-4)  and MR(B-4')  increase the antimycobacterial activity of the chalcone molecules. However, in solvent phase, lower values of E(HOMO)  and MR(B-4')  and higher values of MR(A-4)  increase their activity.
authors.affiliation: Department of Molecular Biology and Biotechnology, Tezpur University, Assam 784028, India.
authors.forename: Nilakshi
authors.initials: N
authors.lastname: Barua
authors.forename: Pubalee
authors.initials: P
authors.lastname: Sarmah
authors.forename: Iftikar
authors.initials: I
authors.lastname: Hussain
authors.forename: Ramesh C
authors.initials: RC
authors.lastname: Deka
authors.forename: Alak K
authors.initials: AK
authors.lastname: Buragohain
mesh_terms: D000904:Antibiotics, Antitubercular / Q000737:chemistry* / Q000494:pharmacology*; D047188:Chalcones / Q000737:chemistry* / Q000494:pharmacology*; D006801:Humans; D008826:Microbial Sensitivity Tests; D009169:Mycobacterium tuberculosis / Q000187:drug effects*; D021281:Quantitative Structure-Activity Relationship; D014376:Tuberculosis / Q000188:drug therapy
chemical_list: D000904:Antibiotics, Antitubercular; D047188:Chalcones