DRUG LIKENESS SCORING AND STRUCTURE ACTIVITY/PROPERTY RELATIONSHIPS OF 1,2,3-TRIAZOLE DERIVATEVES AS AROMATASE INHIBITOR
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Date
2018-09-01
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university of el oued/جامعة الوادي
Abstract
Molecular 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
p op L p k ’ pa a a L pop l Eff y (L pE) a po pap .
Description
Article
Keywords
1,2,3-triazole; MESP; SAR; Drug likeness; aromatase
Citation
M. Ouassaf,S. Belaidi, H. Belaidi,Z. Almi.DRUG LIKENESS SCORING AND STRUCTURE ACTIVITY/PROPERTY RELATIONSHIPS OF 1,2,3-TRIAZOLE DERIVATEVES AS AROMATASE INHIBITOR .Journal of Fundamental and Applied Sciences.VOL10 N03.01/09/2018.university of el oued [visited in ../../….]. available from [copy the link here]