In-Silico analysis of potential antidiabetic phytoconstituents from Manilkara hexandra against mitoNEET

Abstract

Abstract Objective Insulin deficiency or malfunction leads to diabetes mellitus, a serious metabolic disorder. Once more, studies on the use of medicinal plants to treat diabetes are ongoing. Many common drugs have been made from prototypical substances derived from medicinal plants. Our work included in-silico testing of Manilkara hexandra phytoconstituents for anti-diabetic activity. Design: The pattern of interaction between the phytoconstituents from the Manilkara hexandra plant and the crystal structure of the antidiabetic proteins is evaluated using molecular docking in Discovery Studio (PDB ID: 3REE). Later, the toxicity and pharmacokinetic profile were screened using SwissADME and pkCSM. Results The docking data reveal that compared to the common medication metformin (-4.1 kcal/mol); quercetin (-7.1 kcal/mol), kaempferol (-7.1 kcal/mol), P-coumaric acid (-6.2 kcal/mol), and cinnamic acid (-6.0 kcal/mol) have the greatest binding affinity for mitoNEET for antidiabetic action. According to ADMET tests, pharmacokinetics and toxicity characteristics were also within acceptable bounds. Conclusion The binding potential of phytoconstituents with an eye on antidiabetic activities produced positive results. It provides vital information on clinical treatment and pharmacological research while advocating the use of Manilkara hexandra.