An In silico Analysis of Some Bioactive Compounds of Psidium guajava against Target Proteins of Vibrio cholerae

Abstract

Introduction: Cholera is a destructive disease that causes extreme and intense water loss in the body. It takes between 12 hours and 5 days for an individual to show symptoms after ingesting contaminated food or water. It causes acute watery diarrhea in children and adults and if left untreated, it can lead to death within hours. Unfortunately, children are the most severely affected. In this study, molecular interactions of 24 bioactive compounds of Psidium guajava leaves against Vibrio cholerae targets proteins namely: Alanine racemase (PDB ID: 4BEQ), Cholera enterotoxin, A chain (PDB ID: 1S5F) and ToxT (PDB ID: 3GBG) were evaluated. Methods: Molecular docking study was conducted and the 3D structures of bioactive compounds, Enzymes and the Enzyme-ligand interaction were visualized while Swiss ADME was employed to assess other physiochemical properties of these bioactive compounds. Results and Discussion: The results from the molecular docking revealed that five bioactive compounds showed promising inhibitory activity, which include Spathulenol (Binding energy; -7.5, -6.5 and -9.1 kcal/mol in 4BEQ, 1S5F and 3GBG ), Humulene oxide II (Binding energy; -7.1, -6.0 and -8.5 kcal/mol in 4BEQ, 1S5F and 3GBG), Globulol(-)-Globulol were -7.2, -6.5 and -9.0 kcal/mol in 4BEQ, 1S5F and 3GBG), Cadala-1(10),3,8-triene (Binding energy; -7.8, -6.8 and -9.8 kcal/mol in 4BEQ, 1S5F and 3GBG) and Bicyclo[5.3.0]decane, 2-methylene-5-(1-methylvinyl)-8-methyl (Binding energy; -6.9, -6.7 and -9.4 kcal/mol in 4BEQ, 1S5F and 3GBG) respectively. Conclusion: In this study, it has been revealed that the carefully chosen bioactive compounds have the potential to be used alone or in combination with other natural products for developing potent antibacterial drugs (against cholera). They can be further subjected to fractionation and isolation to confirm their activity towards in vitro and in vivo studies and can be commercialized as a potent antibacterial agent.