DFT‐based QSAR Models to Predict the Antimycobacterial Activity of Chalcones

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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, EHOMO, MRA‐4 and MRB‐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 EHOMO, MRA‐4 and MRB‐4′ increase the antimycobacterial activity of the chalcone molecules. However, in solvent phase, lower values of EHOMO and MRB‐4′ and higher values of MRA‐4 increase their activity.

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