In silico assessment of potential leads identified from Bauhinia rufescens Lam. as α-glucosidase and α-amylase inhibitors

Abstract

Introduction

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.

Method

The physicochemical and pharmacokinetic parameters of the previously isolated thirty eight compounds were predicted using SwissADME web tool whereas OSIRIS Property Explorer was used for toxicity risk assessment and drug- likeliness. Twelve compounds were selected for docking on human α-glucosidase and α-amylaseenzymes using Autodock 4.0 software. Furthermore, the active extract was in vivo tested for the antidiabetic activity and then identified usingTLC bioautographic method.

Results and Discussion

Eriodictyol was found to have the highest potential as an inhibitor against α-amylase with binding energy of −9.92 kcal/mol. Rutin was the most potent against α-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.

Keywords:

• Bauhinia rufescens Lam
• phytoconstituents
• ADME
• toxicity risk
• molecular docking
• α-glucosidase
• α-amylase

Acknowledgements

Authors extend their appreciation to Researchers Supporting Project number (RSP-2020/119), King Saud University, Riyadh, Saudi Arabia for funding. Authors are also thankful for Faculty of Pharmacy, University of Khartoum and College of Pharmacy, King Saud University for technical support.

Author contributions

Wadah conducted the extraction, isolation, wrote the discussion and revise the manuscript, Esraa perform the pharmacokinetic analysis and write its method and results, Shaza and Mona performed the in silico molecular docking, Shaza wrote the manuscript draft, Hassan, Abelkaleg and Ramzi revise and edit.

Disclosure statement

Authors declare no conflict of interest.

Data availability statement

All dataset supporting this article is available within the article and its supplementary files.

Additional information

Funding

The study was funded by Researchers Supporting Project number [RSP-2020/119], King Saud University, Riyadh, Saudi Arabia.