Combining of DFT and QSAR Results to Predict the Antibacterial Activity of a Series of Azetidinones derived from Dapsone as Inhibitors of Bacillus Subtilis and Pseudomonas Aeruginosa

• DOI: 10.25177/jccmm.2.2.2
• Publication Date: 2018-03-13T06:40:09Z
• Authors: Mamadou Guy-Richa...; Jean Stéphane N’dri; Charles Guillaume...; Ahmont Landry Cla...; Lamoussa Ouattara; Ouanlo Ouattara
• Keywords: Dapsone

This QSAR study was conducted by using a series of Azetidinones which belong to Dapsone derivatives.It allowed obtain two different models according the molecular descriptors and antibacterial activities (Bacillus subtilis Pseudomonas aeruginosa).The were obtained applying methods quantum chemistry at B3LYP/6-31G (d) level.The statistical indicators first model are as function Bacillus activity coefficient determination R 2 = 0.945, standard error regression S 0.139, Statistical significance regression, Fisher F-test F 94.315 cross-validation correlation Q cv=0.942.Those second linked aeruginosa 0.933, deviation S=0.135, 46.582and cv= 0.928.So these have good performances.The electrophilic index (ω), electronic energy (ε 0 ) dipole moment (μ) responsible derived from Dapsone.Moreover, is descriptor in terms priority for prediction studied compounds.The Eriksson et al. acceptance criteria used test set verified.External validation sets also verified all Tropsha criteria.