Abstract
Moringa oleifera is also known as "Miracle tree", due to its multiple uses and adaptability. Because of nutritive and pharmacological values, it is widely cultivated across the world. M. oleifera leaves are rich source of minerals, vitamins and many health beneficial secondary metabolites, and possess significant anti-diabetic potential. Consequently, Insilco study could be noteworthy to expand effective antidiabetic drugs from this plant. Present study was designed to find out the best bioactive compounds of M. oleifera as a potential therapeutic agent against diabetes mellitus through In-silico method. For this, structures of phytochemicals were extracted from PubChem and docked to mutated protein from PBD. Afterwards, datasets were prepared for ligand based pharmacophore and their pharmacophoric features were generated from LigandScout. Finally five phytochemicals viz. anthraquinone, 2-phenylchromenylium (Anthocyanins), hemlock tannin, sitogluside (glycoside) and A-phenolic steroid were selected, which exhibited effective binding within the active binding pocket of the targeted protein. Ligand based pharmacophore model showed the key features i.e. HBD, HBA, aromatic ring, hydrophobic, positively ionizable surface essential for receptor binding. Our findings suggest that screened phytochemicals present in M. oleifera can be used as potential therapeutic drug candidates to treat diabetes mellitus. (C) 2020 The Author(s). Published by Elsevier B.V. on behalf of King Saud University.