Quantitative structure-activity relationships of some new beta amino-carbonyl compounds

• Main Authors: Al-Amood, Hanoy K., Al-Shamsi, Hanan F., Abbas, Hayat H.
• Format: Conference Proceeding
• Language: English
• Subjects: Aromatic compounds; Bacteria; Biological activity; Carbonyl compounds; Carbonyls; Diameters; E coli; Heat of formation; Mathematical analysis; Physical properties
• ISSN: 0094-243X; 1551-7616
• DOI: 10.1063/5.0029650

New compounds from the beta - aminocarbonyl groups named 3- (2,4 -dichlorophenyl)-3-(( Aryl phenyl) amino)1- phenyl propan-1- one and compound 3-(benzylamino) -3- (2,4-dichlorophenyl)-1-phenylpropan -1- one, has been synthesized using a modulation method. The biological activity of the prepared compounds tested against two types of bacteria, E.coli and S. aureus, at concentration of (500) g / mL. The physical properties of beta-amino carbonyl compounds calculated using the PM3 method. The quantitative relationship between the logarithm diameter inhibition of the bacteria with some physical properties under special conditions studied. Where found an excellent relationship with the ELUMO energy, where it showed an inverse relation to the E.coli germ and was considered a predictive relationship that was able to explain the activity of the compounds very well, as well as, an inverse relation with Mulliken charge. As both attributes showed calculated hydrophobic (Clogp)H-bond acceptors, and heat of formation (ΔHf), a reverse relationship gave a good match between values measured in practice and calculated values theoretically.