DRUG LIKENESS SCORING AND STRUCTURE ACTIVITY/PROPERTY RELATIONSHIPS OF 1,2,3-TRIAZOLE DERIVATEVES AS AROMATASE INHIBITOR

Authors

  • M. Ouassaf University of Biskra, Group of Computational and Medicinal Chemistry, LMCE Laboratory, BP 145 Biskra 07000, Algeria
  • S. Belaidi University of Biskra, Group of Computational and Medicinal Chemistry, LMCE Laboratory, BP 145 Biskra 07000, Algeria
  • H. Belaidi University of Biskra, Group of Computational and Medicinal Chemistry, LMCE Laboratory, BP 145 Biskra 07000, Algeria
  • Z. Almi University of Biskra, Group of Computational and Medicinal Chemistry, LMCE Laboratory, BP 145 Biskra 07000, Algeria

DOI:

https://doi.org/10.4314/jfas.v10i3.33

Keywords:

1, 2, 3-triazole, MESP, SAR, Drug likeness, aromatase.

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 properties, Lipinski’s parameters, and Lipophilic Efficiency (LipE), are reported in this paper.

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Published

2018-09-01

Issue

Vol. 10 No. 3 (2018)

Section

Research Articles

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