Abstract
Aim: Natural products play a pivotal role in innovative drug discovery by providing structural leads for the development of new therapeutic agents against various diseases. The present study aims to focus on the in silico assessment of the therapeutic potential of antidiabetic phytoconstituents which were identified and isolated from the extracts of Bauhinia rufescens Lam., a medicinal plant traditionally used for various pharmacotherapeutic purposes.
Methods: The physicochemical and pharmacokinetic parameters of the isolated thirty eight compounds were predicted using Swiss ADME web tool whereas OSIRIS Property Explorer was used for toxicity risk assessment and drug-likeliness. Twelve compounds were selected for docking on human alpha-glucosidase and alpha-amylase enzymes using Autodock 4.0 software.
Results and Discussion: Eriodictyol was found to have the highest potential as an inhibitor against alpha-amylase with binding energy of -9.92 kcal/mol. Rutin was the most potent against alpha-glucosidase with binding energy of-9.15 kcal/mol. A considerable number of hydrogen bonds and hydrophobic interactions were computed between the compounds and the enzymes thereby making them energetically favorable and suggesting inhibition of these two enzymes as a plausible molecular mechanism for their antidiabetic effect.
Conclusion: These two flavonoids could therefore be used as potential leads for structure- based design of new effective hypoglycemic agents.