GC-FID Quantitative Phytochemical Profiling and in Silico Physico-Chemical, Pharmacokinetic, Drug-Likeness and Toxicological Evaluation of Phytochemicals from Brachystegia eurycoma Sold in Uli, South East Nigeria

Abstract

This study investigates the quantitative phytochemical profiling and in silico Physicochemical, Pharmacokinetics, Drug-Likeness and Toxicological Evaluation of Phytochemicals from Brachystegia eurycoma sold in Uli, South East Nigeria. The analysis of phytochemicals was performed on BUCK M910 Gas chromatography equipped with a flame ionization detector while Physicochemical, Pharmacokinetic, Drug-Likeness and Toxicological Evaluation were done using Swiss ADME and pkCSM web tools. The results revealed the presence of several bioactive compounds belonging to different phytochemical classes including polyphenols, flavonoids, alkaloids, phenolic compounds and anti-nutrients. Catechin was the most abundant phytochemical detected (51.48 µg/g), followed by kaempferol (17.28 µg/g), ephedrine (15.30 µg/g), anthocyanin (15.20 µg/g), tannic acid (14.60 µg/g), flavone (11.66 µg/g), and epicatechin (11.43 µg/g). Lower concentrations of naringin, naringenin, rutin, resveratrol, phenol and oxalate were also observed. Physicochemical evaluation showed that low-molecular weight phytochemicals like catechin, ephedrine, naringenin, kaempferol, resveratrol, flavone and phenol possessed favourable properties consistent with orally active drug candidates. However, phytochemicals like Procyanidin B2 , naringin, and rutin possessed higher molecular weight, high polar surface area and other features that may limit oral bioavailability. The pharmacokinetic predictions showed high gastrointestinal absorption, compliance with Lipinski’s rule of five and favourable bioavailability score (0.55) for low molecular weight phytochemicals, whereas larger molecular phytochemicals showed reduced absorption and multiple drug-likeness violations. Toxicological prediction indicated that most phytochemicals are not hepatotoxic and lacked hERG I inhibition. However, catechin, naringenin, epicatechin, resveratrol and flavone were predicted to possess Ames mutagenicity, while ephedrine showed potential hepatotoxicity and skin sensitization. The presence of bioactive flavonoids and polyphenols in B. eurycoma suggests its potential antioxidant properties and the application as source of nutraceuticals.