Potential of Combretum Indicum var. B flowers as Hepatoprotector Through Molecular Dynamic Methods

Abstract

The challenge of liver disease is predominantly found in developing countries due to the use of drugs, parasites, alcohol, bacteria, and viruses. To overcome this challenge, Combretum indicum var. B plant has been identified as potential hepatoprotector. Therefore, this study aimed to screen compounds in C. indicum var. B flowers with the potential to be CYP2C9 enzyme inhibitors using pharmacophore and molecular dynamic methods. The compounds contained in the C. indicum var. B flowers were extracted and screened based on pharmacophore, drug-likeness, absorption probability, docking, and molecular dynamics. The screening results showed that there were five compounds with potential as hepatoprotector and docking obtained the ranking based on their lowest binding energies. These compounds included 6-quanolinecarboxylic acid, ellagic acid, 2-(2-thienyl)-4H-chromen-4-one, N-[4-(diethylamino)phenyl]-N'-phenylurea, and AMPA, with binding energies of -5.52, -8.93, -7.04, -6.16, and -5.54 kcal/mol, respectively. Based on the results, the most potential compound as hepatoprotector was N-[4-(diethylamino)phenyl]-N'-phenylurea.