PREDICTION OF TOXICITY, PHARMACOKINETICS OF SELECTED PHYTOCHEMICALS OF LEAF OF DRUMSTICK (Moringa Sp.) AND MOLECULAR DOCKING STUDIES ON TWO RECEPTORS AS INSULIN TYROSINE KINASE FOR ANTIDIABETIC POTENTIAL

Abstract

The medicinal plant, Moringa oleifera Lam is a common tree and the leaf of this plant contains several phytochemicals that have potent anti-diabetic properties. The objective of the present study was to predict toxicity, pharmacokinetics and receptor-ligand binding energy and interaction through molecular docking for selected phytocompounds against mutated protein A and B insulin receptor tyrosine kinase (PDB IDs: 3ekk and 3ekn). In silico study especially molecular docking and pharmacokinetics, bioavailability, drug-likeness, and medicinal chemistry prediction was performed by using PyRx tool (Version 0.8) and Swiss ADME online tool. The molecular interaction was visualized in the molecular graphics laboratory (MGL) tool (Version 1.5.6). About 6 selected phytoconstituents and 2 nos. of synthetic medicines were taken for present prediction. Present in silico study especially molecular docking revealed that favourable binding energy was obtained for Serpentine and Niazirin for A receptor and Anthraquinone for B receptor when compared to synthetic medicines viz. Glibenclamide and Metformin. The pharmacokinetics, bioavailability and drug-likeness and medicinal chemistry to know lead-likeness prediction Serpentine and Niazirincan be suitable drug candidates, which may be potent antidiabetic compound. In conclusion, the binding was obtained near the active site, which may be due to competitive inhibition. Moreover, in future research this predictive data should be validated with further toxicological and pharmacological assay for confirmation of antidiabetic potential.