In-Silico Prediction of Phytoconstituents from Manilkara hexandra for Antidiabetic Activity targeting LRH-1

Abstract

Objective: A complex metabolic condition known as diabetes mellitus is caused by either inadequate or dysfunctional insulin. Once more, medicinal plants are being researched for the treatment of diabetes. Prototypical compounds found in medicinal plants have been the source of many conventional medications. In-silico testing of Manilkara hexandra phytoconstituents for antidiabetic efficacy was a part of our investigation. Design: Utilizing Discovery studio, molecular docking is done to assess the pattern of interaction between the phytoconstituents from the Manilkara hexandra plant and the crystal structure of the antidiabetic proteins (PDB ID: 4DOS). Later, SwissADME and pkCSM were used to screen for toxicity as well as the pharmacokinetic profile. Results: The docked results suggest that Quercetin (-8.8 kcal/mol),Kaempferol (-8.2 kcal/mol), P-coumaric acid (-6.3 kcal/mol) and cinnamic acid (-6.2 kcal/mol), for 4DOS macromolecule has best binding affinity towards LRH-1 for antidiabetic activity as compared to the standard drug metformin (-4.8 kcal/mol). Furthermore, pharmacokinetics and toxicity parameters were within acceptable limits according to ADMET studies. Conclusion: Results from the binding potential of phytoconstituents aimed at antidiabetic activity were encouraging. It promotes the usage of Manilkara hexandra and offers crucial details on pharmaceutical research and clinical care.