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Article

Study by Quantum Chemical of Relationship between Electronic Structure and SecA Inhibitory Activity of a Series 5-cyano Thiouracil Derivatives

1UFR Agriculture, Ressources Halieutiques et Agro-industrie (ARHAI), Université de San Pedro, Côte d’Ivoire

2Laboratoire de Constitution et Réaction de la Matière (LCRM), Université Félix Houphouët-Boigny, Côte d’Ivoire

3Laboratoire de Chimie Théorique et de Spectroscopie Moléculaire (LACTHESMO), Université d’Abomey-Calavi, Bénin


Journal of Materials Physics and Chemistry. 2022, Vol. 10 No. 2, 43-48
DOI: 10.12691/jmpc-10-2-2
Copyright © 2022 Science and Education Publishing

Cite this paper:
Diomandé Sékou, Fanté Bamba, Bédé Affoué Lucie, Kanhounnon Gbèdodé Wilfried, Kpotin Assongba Gaston, Bamba El-Hadji Sawaliho. Study by Quantum Chemical of Relationship between Electronic Structure and SecA Inhibitory Activity of a Series 5-cyano Thiouracil Derivatives. Journal of Materials Physics and Chemistry. 2022; 10(2):43-48. doi: 10.12691/jmpc-10-2-2.

Correspondence to: Bédé  Affoué Lucie, Laboratoire de Constitution et Réaction de la Matière (LCRM), Université Félix Houphouët-Boigny, Côte d’Ivoire. Email: affoue.bede62@ufhb.edu.ci

Abstract

This QSAR study concerns a set of nineteen (19) 5-cyano thiouracil synthesized by Fanté et al. It reveals importance of three (3) major descriptors in inhibiting antibacterial activity of SecA. These are lipophilicity, electrophilicity index and dipole moment, which has a greater contribution. First, molecular descriptors were determined by DFT method associated with theory level B3LYP/6-31+G(d,p). Then, theoretical lipophilia was calculated with Kowwin/LogP software. Thus, these molecular descriptors were combined with biological activities of said molecules by multiple linear regressions (MLR) to obtain the model. Finally, domain of applicability (DA) was defined by presentation of new compounds with improved biological activity. These must have key groups such as nitrosyl or nitro in their respective structures to have optimal activity.

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