vNN model cross validation towards Accuracy, Sensitivity, Specificity and kappa performance measures of β-caryophyllene using a restricted-unrestricted applicability domain on Artificial Intelligence & Machine Learning approach based in-silico prediction

Wide-reaching interest in use of plant derived secondary metabolites (PDSMs) has been growing world over. This implies that the beneficial effects of plant based natural products (PBNPs) being rediscovered and harnessed for the development of novel drugs; drug-leads and structural background for drug design. Survey of literature on the indigenous use of traditional medicinal knowledge bestows ethnopharmacological potentials of PBNPs that has inspired drug design and development through research in drug discovery; PBNPs provide baseline for the development of drug leads against various pharmacological targets. Studies indicate that Cymbopogon martini Essential Oil (CMEO) exhibits a wide range of biological activities (anticancer, antidiabetic, antibacterial, antifungal, antioxidant, hepatoprotective and insecticide) attributed to the presence of bio-active secondary metabolites (BASM). However, wide-spread application of CMEO is limited because of typical odor, color and taste. In the present study, In-silico Absorption, Distribution, Metabolism, Elimination, Toxicity (ADMET) studies of β-caryophyllene (BCP) from Cymbopogon martinii is envisaged. β-caryophyllene enhances wound healing through multiple routes therefore, Non AMES toxic, Non-carcinogens, and biodegradable nature of β-caryophyllene prospects this compound as considered as an apt lead for the development of drugs for the treatment of cuts and wounds besides other diseases viz., diabetics, cancer, metabolic inflammation and other long term complications associated with these diseases. In particular, BCP inhibits cytochrome P450 isoforms (CYP3A4) that metabolize xenobiotics and results in adverse effects. Pharmacokinetic properties and predicted score values of β-caryophyllene have highlighted that both pharmacological and toxicological aspects need to be further investigated before put to clinical trials. Keywords: ADMET; β-caryophyllene; Cymbopogon martinii; Cardiotoxicity; Cytotoxicity; Drugability; Pharmacokinetics; Bioactivity; Essential Oil