eng Science and Education Publishing Journal of Materials Physics and Chemistry 2333-4444 2022-09-27 10 2 43 48 10.12691/jmpc-10-2-2 JMPC20221022 article Diomand¨¦ S¨¦kou 1 Fant¨¦ Bamba 2 B¨¦d¨¦ Affou¨¦ Lucie affoue.bede62@ufhb.edu.ci 2 Kanhounnon Gb¨¨dod¨¦ Wilfried 3 Kpotin Assongba Gaston 3 Bamba El-Hadji Sawaliho 3 UFR Agriculture, Ressources Halieutiques et Agro-industrie (ARHAI), Universit¨¦ de San Pedro, C?te d¡¯Ivoire Laboratoire de Constitution et R¨¦action de la Mati¨¨re (LCRM), Universit¨¦ F¨¦lix Houphou?t-Boigny, C?te d¡¯Ivoire Laboratoire de Chimie Th¨¦orique et de Spectroscopie Mol¨¦culaire (LACTHESMO), Universit¨¦ d¡¯Abomey-Calavi, B¨¦nin 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. http://pubs.sciepub.com/jmpc/10/2/2/jmpc-10-2-2.pdf 5-cyano thiouracil QSAR antibacterial activity DFT/B3LYP