Calculating the Stability of Molecular Interface between the Ligand-Complex and Solvent Molecule: A Study of Averrhoa bilimbi Bioactive Compounds as Anti-Diabetic Agent

Abstract

The surface area has become a key indicator in drug development. The increasing or decreasing surface area value can affect the chemical kinetics and the rate of a chemical reaction between the solute and solvent. In this study, we evaluated and calculated the stability of the molecular interface between the solute and solvent of the molecule through molecular dynamics simulation. Two bioactive compounds, chimanine D and desulphosinigrin, abundantly found in Averrhoa bilimbi, showed promising features to develop become drug candidates against alpha-glucosidase. Notably, the results of molecular surface area after dynamics simulation of these two compounds showed a unique and stable pattern compared to miglitol, a controlled drug for diabetes. These findings suggested that chimanine D - target protein complex and desulphosinigrin - target protein complex might have stable kinetics and chemical reaction in the physiological system. Further investigation and calculation regarding the solute & solvent H-bonds and solvent-accessible surface area need to be defined.