In-Silico Prediction of Phytoconstituents from Manilkara Hexandra for Antidiabetic Activity Targeting GKRP (Glucokinase Regulatory Protein)

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. The part of our investigation was to test the phytoconstituents of Manilkara hexandra for antidiabetic efficacy, in-silico. Methods: The pattern of interaction between the phytoconstituents from the Manilkara hexandra (Roxb.) Dubard, plant and the crystal structure of the antidiabetic proteins is evaluated using molecular docking in Discovery Studio (PDB ID: 4LY9). Later, SwissADME and pkCSM were used to screen for toxicity as well as the pharmacokinetic profile. Results: The docked results suggest that quercetin (-9.3 kcal/mol), kaempferol (-9.1 kcal/mol), p-coumaric acid (-6.4 kcal/mol) and cinnamic acid (-6.3 kcal/mol) for 4LY9 macromolecule has best binding towards antidiabetic activity as compared to the standard drug metformin (-5.0 kcal/mol). According to ADMET tests, pharmacokinetics and toxicity characteristics were also within acceptable bounds. 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.