Molecular Docking Simulation, Pharmacokinetic and Drug-Likeness Properties Prediction of Some Flavanoid Derivatives as Anti Cholerae Agents

Abstract

Cholerae is a bacterial disease featured by dehydration and severe diarrhea. It is caused by alimentary infection with vibrio cholerae. Due to the wide applicability of plants derivatives in medicinal and pharmaceutical chemistry, a new series of flavonoid compounds were used in this work. In this research, molecular docking studies was carried out on flavonoid derivatives as anti-cholera agents against V. Cholerae target (thymine kinase) with the pdb ID: 4BEQ. The drug-likeness and pharmacokinetic properties of the investigated molecules were also studied. The virtual docking stimulation carried out on the anti-cholera agents has explored their theoretical binding affinities with the active sites of the V. Cholerae target (thymine kinase). Compound F1, F2, F3, F7 and F8 were selected and discussed out of 13 flavonoid derivatives. Compounds F1 has the highest binding affinity of -8.4 Kcal/mol out of the 13 flavonoid derivative investigated. It formed 2 conventional hydrogen bond interactions with LYS125 (2.67 Å) and GLU126 (2.39 Å) amino acid residues. It also formed other interaction with LYS125 and amino acid residue, respectively. The drug-likeness of the studied compounds showed a good response to the Lipinski’s rule of five by not violating the filtering criterion thereby confirming its drug-likeness property and oral bioavailability, respectively.