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

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 activit