DRUG LIKENESS SCORING AND STRUCTURE ACTIVITY/PROPERTY RELATIONSHIPS OF 1,2,3-TRIAZOLE DERIVATEVES AS AROMATASE INHIBITOR
Keywords:1, 2, 3-triazole, MESP, SAR, Drug likeness, aromatase.
AbstractMolecular geometry, electronic structure and effect of the substitution for 1,2,3-triazole derivatives, have been studied by molecular mechanics, ab initio/HF and DFT /B3LYP. The molecular electrostatic potential surface (MESP) which displays the activity centers of a molecule and the substitution effects on its systems have been performed by HSAB (Hard Soft Acid and Base) principle application. Also, the structure-activity/property relationship studies were applied on twenty-two molecules of 1, 2, 3-triazole derivatives, all have the aromatase inhibitory activity. Results such as net charges, bond length, dipole moment, QSAR properties, Lipinskiâ€™s parameters, and Lipophilic Efficiency (LipE), are reported in this paper.
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