QSAR Study of 2-benzylthiopyrimidine Derivatives with Antibacterial Activity on Staphylococcus Aureus

Amon Benjamine ASSOMA^1, , Siomenan COULIBALI¹, Tchambaga Etienne CAMARA¹, Patrick-Armand ACHI¹ and Ane ADJOU¹

¹Laboratoire de Constitution et Réaction de la Matière, UFR Sciences des Structures de la Matière et Technologie, Université Félix Houphouët-Boigny de Cocody, 22 BP 582 Abidjan 22, Côte d’Ivoire

Cite this paper:
Amon Benjamine ASSOMA, Siomenan COULIBALI, Tchambaga Etienne CAMARA, Patrick-Armand ACHI and Ane ADJOU. QSAR Study of 2-benzylthiopyrimidine Derivatives with Antibacterial Activity on Staphylococcus Aureus. Journal of Materials Physics and Chemistry. 2022; 10(2):36-42. doi: 10.12691/jmpc-10-2-1

Abstract

This work presents a Quantitative Structure-Activity Relationship (QSAR) study of twenty new 2-benzylthioprymidine derivatives that possess antibacterial activity. The antibacterial activity of these compounds was evaluated on a multi-resistant Staphylococcus aureus (S. aureus) strain. The concentrations that inhibit 50% of S. aureus (IC₅₀) were determined as antibacterial parameters by the microdilution method. The results revealed that all the synthesized compounds showed significant antibacterial activity against the tested germ. A mathematical relationship was established by Non-Linear Multiple Regression (NLMR) between the potential inhibitory concentration (PIC₅₀) of the twenty compounds and physicochemical parameters such as the Partition coefficient (LogP), the Molar Volume (MV), the Ionisation Potential (IP), the Electronic Affinity (EA) and the Carbon-Sulfur bond length [l(C-S)]. This mathematical relationship will be used to predict the antibacterial activity of other 2-benzylthioprymidine derivatives.

Keywords:
partition coefficient molar volume QSAR antibacterial activity

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