ADMET-Evaluation, Pharmacokinetics, Drug-likeness and Medicinal Chemistry of GCMS Identified Bioactive Compounds of Moringa oleifera Natural-Ripened-Dried Methanolic Pod Extract (MOMPE) as a Potential Source of Natural Drug Frontrunner for Next Generation

Abstract

Over centuries, Moringa oleifera has been used as an integral part of Ayurveda, Siddha and Unani systems of medicine, besides this miracle tree has a wide range of nutritional and bioactive compounds, including proteins, essential amino acids, carbohydrates, lipids, fiber, vitamins, minerals, phenolic compounds, phytosterols and others. The miracle tree is endowed with a wide range of pharmacological properties, including anti-diabetic, anti-inflammatory, anti-carcinogenic, antioxidant, cardioprotective, antimicrobial and hepatoprotective activities. However, deeper dimensions of authentic data on plant based natural products in relation to drug discovery, pharmacokinetics properties of biomolecules is far lacking. ADMET prospecting is eventually expected to contribute to success of MO based lead candidates in drug design, development program besides saving time and money. This study is the first of its kind reporting summative ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicology) properties of all bioactive compounds Moringa oleifera methanolic pod extract (MOMPE) as a potential source of natural drug lead using Swiss ADME. A total of 12 compounds namely - 7-Octadecyne, 2-methyl- (C19H36); 3,7,11,15-Tetramethyl-2-hexadecen-1-ol (C20H40O); 3,7,11,15-Tetramethyl-2-hexadecen-1-ol (C20H40O); 6,9,12,15-Docosatetraenoic acid, me (C23H38O2); Cyclohexanol, 5-methyl-2-(1-methylethyl)- (C10H20O); 3,7,11,15-Tetramethyl-2-hexadecen-1-ol (C20H40O); Palmitic acid vinyl ester (C18H34O2); .γ.-Tocopherol (C28H48O2); Vitamin E (C29H50O2); Cholesta-7,9(11)-dien-3-ol, 4,4-dim (C29H48O); γ.-Sitosterol (C29H50O); Stigmasta-5,24(28)-dien-3-ol, (3.β.,24Z)- (C29H48O). Most of the MOPBNPs are non-substrate for both P-gp (P-glycoprotein) and CYP (Cytochrome P-450 isoenzymes). All the compounds were evaluated for properties viz., GI absorption, BBB permeant, Pgp substrate, CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4 inhibitors, Lipinski, Ghose, Veber, Egan, Muegge, rule and Bioavailability Score to provide baseline information on PBNPs in MONRD pod.
 Keywords: PBNPs; NGDDT; ADMET; Moringa oleifera; Secondary Metabolites MONRD pod