CHEMICAL STRUCTURE, SUBSTITUTION EFFECT, AND DRUG-LIKENESS APPLIED TO QUERCETIN AND ITS DERIVATIVES

Authors

  • Salah Belaidi Group of Computational and Pharmaceutical Chemistry, Laboratory of Molecular Chemistry and Environment, University of Biskra, BP 145 Biskra 07000, Algeria
  • Abderrahmane Rouane Laboratoire Génie des Procédés et Environnement (GPE), Faculté de chimie, Université des sciences et technologies d'Oran (USTO), Algérie
  • Noureddine Tchouar Laboratoire Génie des Procédés et Environnement (GPE), Faculté de chimie, Université des sciences et technologies d'Oran (USTO), Algérie
  • Aicha Kerassa Group of Computational and Pharmaceutical Chemistry, Laboratory of Molecular Chemistry and environment, Department of Chemistry, University of Biskra, Algeria
  • Touhami Lanez VTRS Laboratory, Faculty of Sciences and Technology, University of El Oued, Algeria

DOI:

https://doi.org/10.4314/jfas.1278

Keywords:

Quercetin, Anti-Malaria activity, SAR, drug-like, Lipinski rule, HF, DFT,

Abstract

In the current study, molecular geometry, electronic structure, effect of the substitution, and structure physical-chemistry relationship for Quercetin derivatives have been studied by DFT (B3LYP) theory and Hartree-Fock (HF). The calculated values, net charges, MESP contours/surfaces have also been drawn to explain the electronic reactivity of Quercetin, bond lengths, dipole moments, heats of formation, QSAR properties, Lipinski’s parameters, Ligand efficiency (LE), Lipophilic Efficiency (LipE), are reported and discussed, to understand the  biological activity of the Quercetin Derivatives.

 

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Published

2023-01-02

How to Cite

BELAIDI, S.; ROUANE, A. .; TCHOUAR, N. .; KERASSA, A. .; LANEZ, T. . CHEMICAL STRUCTURE, SUBSTITUTION EFFECT, AND DRUG-LIKENESS APPLIED TO QUERCETIN AND ITS DERIVATIVES. Journal of Fundamental and Applied Sciences, [S. l.], v. 15, n. 1, p. 10–33, 2023. DOI: 10.4314/jfas.1278. Disponível em: https://jfas.info/index.php/JFAS/article/view/1278. Acesso em: 29 jan. 2023.

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