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.

Cuminum cyminum L (Family: Apiaceae) is a small multipurpose herb. Seeds of cumin are widely used as a spice for its distinctive aroma, and more commonly in various indigenous traditional systems of medicine. Access through web literature provides ample evidence for biomedical activities of Cuminum cyminum seeds (CCS). CCS has been used in traditional medicine to treat variety of diseases, including hypolipidemia, cancer, and diabetes. Biomedical properties of CCS is attributed to its phytochemical class of compounds viz., terpenes, phenols and flavonoids. Health effects of CCS have been experimentally validated through phytochemical screening deciphering the fact that it contains a large number of bioactive secondary metabolites (BASMs) viz., alkaloid, coumarin, anthraquinones, flavonoid, glycoside, protein, resin, saponin, tannin and steroid. Furthermore, pharmacological studies indicate that BASMs in CCS exert antimicrobial, insecticidal, anti-inflammatory, analgesic, antioxidant, anticancer, antidiabetic, anti-platelet-aggregation, hypotensive, bronchodilatory, immunological, contraceptive, anti-amyloidogenic, anti-osteoporotic, aldose reductase, α-glucosidase and tyrosinase inhibitory effects. Cuminaldehyde is one of the major bioactive compounds in CCS that holds significant pharmacological prominence. However, in-depth studies are lacking henceforth warranted to elucidate and fill the gaps, particularly on phytocompound isolation, pre-clinical, clinical characterization, and evaluation of structure–activity relationship. The present study prospects ADMETox perspectives of cuminaldehyde (4-Isopropylbenzaldehyde). Keywords: Cuminaldehyde; Isopropylbenzaldehyde; Cuminum cyminum; ADMETox; Natural Product (NP)

Moringa oleifera has been reported to be the store-house of wide range of bioactive compounds. Most commonly used plant part has been the leaves which are reported to be rich in Vitamins, Carotenoids, Polyphenols, Phenolic Acids, Flavonoids Alkaloids, Glucosinolates, Isocyanides, Tannins and Saponins. Moringa leaves are used as Keerai while, green pods are commonly used as vegetable in the traditional preparation of Sambar in South-India. MO is gaining popularity because of its nutrient-rich root, leaves, flowers and fruits, having immense traditional medicinal uses and proved pharmacological properties. Not much of work has been carried out on analysis of bioactive compounds present in the pods. In the present study an attempt has been made to screen and analyze the range of bioactive compounds present in Moringa oleifera seed removed ripened natural dried pods. Phytochemical screening and GCMS analysis revealed the presence 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); .gamma.-Tocopherol (C28H48O2); Vitamin E (C29H50O2); Cholesta-7,9(11)-dien-3-ol, 4,4-dim (C29H48O); gamma.-Sitosterol (C29H50O); Stigmasta-5,24(28)-dien-3-ol, (3.beta.,24Z)- (C29H48O). Further, in-silico ADMET analysis is expected to provide in-death physiochemical and biomolecular details of these molecules in order to exploit them for production of novel drugs for the pharma market with wide array of bio medical applications. Keywords: Bioactive Compounds; GCMS; Phytochemical Screening; MOPME; Plant Based Natural Products;

Physalis minima (PM) belongs to the family Solanaceae. PM has been traditionally used to cure and prevent several disorders as documented in Vedic Texts. Nevertheless, scientific values of traditional claims haven't been explored yet. In the previous study, GCMS analysis of P. minima ethanolic leaf extracts (PMELE) indicated the presence of Cyclobutanol (C4H8O); D-Alanine (C3H7O2N); 2-Heptanol, 6-Amino-2-Methyl (C8H19ON); 1-Pentanol, 4-Amino (C5H13NO); Benzeneethanamine, 3-Fluoro-Beta.,5-Dihydroxy-N-Methyl (C9H12FNO2) and L-Alanine, N-(N-Acetylglycyl)-, Butyl Ester (C11H20N2O4). However, biological activities of these bioactive compounds are not known which hampers the exploitation of these compounds by pharma-industries on a commercial scale. This study on ADMET, Pharmacokinetics, Drug-likeness and Medicinal Chemistry of Bioactive Compounds in PMELE aims to provide baseline information on PBNPs as a potential source of natural lead molecules for next generation drug design, development and therapeutics. Keywords: PM-PBNPs; ADMET; PMELE; Pharmacokinetics; Drug-likeness; Drug Development; Bioactive Compounds

In-silico Computer-Aided Drug Design (CADD) significantly relies on cybernetic screening of Plant Based Natural Products (PBNPs) as a prime source of bioactive compounds/ drug leads due to their unique chemical structural scaffolds and distinct functional characteristic features amenable to drug design and development. In the Post-COVID-Era a large number of publications have focused on PBNPs. Moreover, PBNPs still remain as an ideal source of novel therapeutic agents of GRAS standard. However, a well-structured, in-depth ADME/Tox profile with deeper dimensions of PBNPs has been lacking for many of natural pharma lead molecules that hamper successful exploitation of PBNPs. In the present study, ADMET-informatics of Octadecanoic Acid (Stearic Acid - SA) from ethyl acetate fraction of Moringa oleifera leaves has been envisaged to predict ADMET and pharmacokinetics (DMPK) outcomes. This work contributes to the deeper understanding of SA as major source of drug lead from Moringa oleifera with immense therapeutic potential. The data generated herein could be useful for the development of SA as plant based natural product lead (PBNPL) for drug development programs. Keywords: Moringa oleifera; Bioactive Substances; Octadecanoic Acid; Stearic Acid; ADME/Tox; Natural Product Based Drug Lead; PBNPs