Syzygium cumini (Myrtaceae) is a potential medicinal plant traditionally used in indigenous systems of medicines practiced in India and elsewhere due to its functional properties against metabolic inflammations viz., anti-hyperglycemic, anti-inflammatory, cardio-protective, and antioxidant activities. Targeting metabolic inflammation has emerged as a standalone strategy to attenuate metabolic disease. Myricetin (3,5,7,3′,4′,5′-hexahydroxyflavone) is one of the flavonoids from stem bark, leaf, flowers, fruits, pulp and seeds of S. cumini. Therefore, attention has been paid to explore bioactive potentials of this compound in S. cumini owing to its exemplary therapeutic prospective and health-promoting effects. Antioxidant effect of Myricetin from S. cumini has been though experimentally demonstrated, therapeutic potential of Myricetin has not been fully explored. In the present study, physicochemical, ADMET and druggability properties of Myricetin - a key flavonoid compound in S. cumini have been evaluated. Data implicates that this molecule of GRAS standard can be a novel jumble-sale lead in drug discovery. Keywords: Plant Based Natural Products (PBNPs); Drug Discovery; Pharmacological Activity; ADMET Properties; Flavonoid; Myricetin; Syzygium cumini
Worldwide interest in use of plants based natural products (PBNPs) has been growing, and its beneficial effects being rediscovered for the development of novel drugs. Literature survey on indigenous traditional knowledge bestows ethnopharmacological potentials of PBNPs that has inspired current research in drug design and discovery; PBNPs provide baseline for the development of novel drug leads against various pharmacological targets. Studies indicate that Cymbopogon martini Essential Oil (CMEO) exhibit wide range of biological activities such as hepatoprotective, antifungal, insecticide, antioxidant and antibacterial. Pharmacological properties in Palmarosa Essential Oil (PEO) may be due to the presence of compounds like 4-Decen-6-yne, (Z), 2-Ethylimino-4-methyl-pent-3-enenitrile, Dihydrocarvyl acetate, 2-Methylbenzaldehyde, Geranyl butyrate, 1,5,9,9-Tetramethyl-1,4,7-cycloundecatriene. However, its application is limited because of the odor, color and taste. In the present study, GCMS based profile of bioactive phyto-compounds in essential oil of Cymbopogon martinii along with its physiochemical, biological, molecular, pharmacological and drugable properties has been envisaged. Keywords: Cymbopogon martinii Essential Oil (CMEO); Pharmacological Activity; ADMET Properties; Bioactive Compounds; Plant Based Natural Products (PBNPs);
Current craze and concomitant rise of Artificial Intelligence and Machine Learning (AI&ML) in the post-COVID-era holds significant contribution to Drug Design and Development. Along with IoT, AI&ML has reduced human interface and improved the Quality of Life though Quality-Health-Care products. AI&ML approaches driven Rational Drug Design along with customised molecular modelling techniques such as in-silico simulation, pharmacophore modelling, molecular dynamics, virtual screening, and molecular docking aims to elucidate unforeseen bioactivity of natural products confined to limited timeframe with at-most perfection. Besides, it also defines the molecular determinants that partake in the interface with in the drug and the target to design more proficient drug leads. α-Linolenic acid (ALA), a carboxylic acid with 18 carbons and three cis double bonds, is an essential fatty acid required for normal human health and can be acquired through regular dietary supplementation of food. During the metabolic process, ALA is bio-transformed into EPA and DHA. ALA decreases the risk of heart disease by maintaining normal heart rhythm and pumping. Studies suggest that ALA is associated with reduced risk of fatal ischemic heart disease further higher intake may reduce the risk of sudden death among prevalent myocardial infarction patients consistent with induced antiarrhythmic effect. It reduces blood clots, besides, cardiovascular-protective, anti-cancer, neuro-protective, anti-osteoporotic, anti-inflammatory, and anti-oxidative effects. However, data on pharmacological and toxicological aspects of ALA is limited; on the other hand, no serious adverse effects of ALA have been reported yet. In the present study AI&ML approach based in-silico ADME-Tox and pharmacokinetic profile of ALA from Catharanthus roseus is envisaged. Keywords: IoT; AI&ML; ADME-Tox; α-Linolenic Acid (ALA); EPA; DHA Pharmacokinetics; Catharanthus roseus.
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