Automated QSAR and Docking Study of Phyto-Ligands of Chromolaena odorata as Inhibitor of Bacteria Beta-lactamase Enzyme

ABSTRACT

Bacteria resistance to antibacterial antibiotics is made possible by theproduction of beta-lactamase. Beta-lactamase enzyme confers resistance by breakingopen the Beta-lactam structure of antibiotics, thereby deactivating their antibacterialproperties. As a result of this, attention shifted into identifying potential lead inhibitorof beta-lactamase, with ability to reduce resistance encountered in bacteria antibiotics.The computational approach was employed in the generation of QSAR model usingAutomated QSAR, and in the docking of ligands from Chromolaena odorata with Betalactamase. The best model obtained was KPLS_Dendritic_43 (R2 = 0.8564 andQ2=0.7819), and was used in predicting the bioactivity of the lead compounds. Dockingstudy revealed that the ligands bind with a higher binding score than co-crystallizedligand and other standard drug employed in this study. Tianshic acid and chromomoraterecorded binding energy of -9.305 and -7.989 respectively. The drug-like properties ofthe ligands were evaluated using the Lipinski rule of Five, which revealed that C. odorataligands do not only inhibit the activity of beta-lactamase, but the ligands are also druglike. Therefore, further studies are needed to adequately justify the mechanism of actionof these ligands as a beta-lactamase inhibitor.