The in-silico approaches; structural, functional proteins-association elucidation of Moringa oleifera phytochemicals against the tyrosine kinase receptor protein of Diabetes mellitus

The Moringa oleifera also called “Drumstick tree”, to its various pharmacological uses and nutritional adaptability worth is comprehensively all over the earth. The tree parts; stem, bark, gum, roots, and mostly leaves are great provenance of vitamins, minerals, and numerous clinically beneficial secondary-metabolites and also a significant role in diabetic-resistance. The virtual-study may exist significant in terms of expanding the number of successful antidotes derived through this herb and plan to obtain the potent-phytochemicals amalgam of miracle tree even an agent for the curative potential opponent the Diabetes-Mellitus (DM) by computational screening. The structure of the top three selected phytochemicals was extracted from previous works of literature, Drug Bank database, PubChem-database, and screened with mutated protein from PDB structure (Crystal structure of insulin receptor kinase domain in complex with cis-(R)-7-(3-(azetidin-1-ylmethyl) cyclobutyl)-5-(3-((tetrahydro-2H-pyran-2-yl)methoxy)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine) through PyRx-docking tool. After, these three potent compounds: Anthraquinone, Serpentine, and Laurifolin were obtained, which showed successful binding within the targeted protein's active binding pocket; Anthraquinone-chain A: ASP-1177 aa (amino acid-complex) site, Laurifolin-Chain A: ASP-1110 aa, and Serpentine-Chain A: MET-1103 aa. The main features of the pharmacophore model based on ligands were revealed showed i.e. through molinspiration, swiss adme, admetSAR and exhibited acceptable drug-like properties; HBA (4,2,2), HBD (0,2,0), with the potent surface-binding active site: position A: 1159 by CASTp and structural visualized through Chimera Tool, and the protein functional network analysis of INSR Gene-associated with other via INSRR, IRS1, IRS2, SHC1, IGF1, PTPN1, INS, PTPN2, IGF1R, GRB14 of targeted plant Moringa oleifera against DM through STRING Database and gene-regulate expression were analyzed. Our finding proposes that docking potent these phytochemicals and gene functionality in M.oleifera may be utilized as a pharmaceutical candidate for diabetes and further investigate in future research.