Computational analysis of ethyl acetate extract of Nauclea subdita (Korth.) Steud. leaves as peptidoglycan glycosyltransferase inhibitor in Aeromonas hydrophila

Abstract

Aeromonas hydrophila is a cause of Motile Aeromonad Septicemia (MAS) disease in freshwater fish, which is often endemic and causes significant losses in a freshwater fish farming business. Aeromonas hydrophila belongs to the group of gram-negative bacteria and has a complex cell wall consisting of three layers, namely the outer layer in the form of lipoprotein, the middle layer in the form lipopolysaccharide and the inner layer in the form of peptidoglycan. GC-MS analysis of ethyl acetate extract of Nauclea subdita leaves was assayed in silico. Seven compounds from GC-MS analysis have potential as glycosyltransferase peptidoglycan inhibitors with highest probability of being active. Peptidoglycan glycosyltransferases play a role in the cell cycle, cell shape, and cell wall. In this study, we conducted a molecular docking of seven compounds for peptidoglycan glycosyltransferase. Binding Affinity Energy (Kcal/mol) of seven compounds was better than beta-lactam as a comparative control. The seven of fourteen compounds found also adhere to Lipinski’s rules on five criteria to indicate these compounds being safely used as oral drugs.