ADMET informatics of Tetradecanoic acid (Myristic Acid) from ethyl acetate fraction of Moringa oleifera leaves

In-silico Computer-Aided Drug Design (CADD) often comprehends virtual screening (VS) of datasets of natural pharmaco-active compounds for drug discovery protocols. Plant Based Natural Products (PBNPs) still, remains to be a prime source of pharmaco-active compounds due to their unique chemical structural scaffolds and functionalities with distinct chemical characteristic feature from natural source that are much acquiescent to drug metabolism and kinetics. In the Post-COVID-Era number of publications pertaining to PBNPs and publicly accessible plant based natural product databases (PBNPDBs) has significantly increased. Moreover, PBNPs are important sources of inspiration or starting points to develop novel therapeutic agents. However, a well-structured, in-depth ADME/Tox profile of PBNPs has been limited or lacking for many of such compounds, this hampers the successful exploitation of PBNPs by pharma industries. Absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties play key roles in the discovery/ development of drugs, pesticides, food additives, consumer products, and industrial chemicals. In the present study, ADMET-informatics of Tetradecanoic Acid (Myristic Acid) from ethyl acetate fraction of Moringa oleifera leaves to predict drug metabolism and pharmacokinetics (DMPK) outcomes has been taken up. This work contributes to the deeper understanding of Myristic acid as major source of drug from commonly available medicinal plant - Moringa oleifera with immense therapeutic potential. The data generated herein could be useful for NP based lead generation programs. Keywords: Moringa oleifera; Secondary Metabolites; Bioactive Substances; Myristic acid (MA); DMPK; ADME/Tox; Natural Products (NPs); PBNPs; PBNPDB

ADMET informatics of Plant Derived n-Hexadecanoic Acid (Palmitic Acid) from ethyl acetate fraction of Moringa oleifera leaf extract

Palmitic Acid (PA) is known to exert multiple fundamental biological functions at cellular and tissue levels and its steady concentration is guaranteed by its endogenous synthesis by DNL. PA has been for a long time negatively represented for its detrimental health effects tailing its essential physiological attributes. PA has been portrayed to serve as a signalling molecule regulating the progression and development of many diseases at molecular level. Controversial data on the association of dietary PA with detrimental health effects has been related to several parameters such as fatty acid/ macronutrient imbalance by altered lipid metabolism, positive energy balance, excessive intake of carbohydrates, imbalance of dietary PA/PUFA, physiopathological conditions, presence of enhanced DNL and sedentary lifestyle. This may result in dyslipidemia, hyperglycemia, increased ectopic fat accumulation and increased inflammatory tone indicating that clear understanding of system based PA metabolism is still lacking. In the present study an attempt has been made to bring out the absorption, distribution, metabolism, elimination and toxicity profile of PA. Results are expected to have some implications in elucidating the molecular mechanisms that regulates pathophysiological events involved in hyperglycemia/ hyperlipidemia-induced complications associated with diabesity and CVD. Besides it may provide a better understanding to identify key molecular targets for therapeutic management of PA induced metabolic disorders. Keywords: Moringa oleifera; MOLE; Bioactive Secondary Metabolites; ADME/Tox; Natural Products (NPs); PBNPs; PDHA; n-Hexadecanoic Acid (nHDA); Palmitic Acid (PA