Bioavailability, Pharmacokinetics, Drug-likeness and Toxicity Predictions of Hexane Fraction of Catunaregam nilotica (STAPF) Root-bark Extract Using Swiss ADME and PRO TOX II

Abstract

Plant-based products are recognized as sources of therapeutic agents. Catunaregam nilotica, traditionally used in medicine, contains bioactive compounds that warrant further investigation. This study predicted the physicochemical, pharmacokinetics and toxicological properties of compounds identified from the n-Hexane fraction of Catunaregam nilotica root-bark extract using In-silico tools. Components of the n-Hexane fraction were identified using GS-MS analysis. Online server SwissADME was employed for physicochemical and pharmacokinetics predictions of the identified compounds, while ProTox-3.0 evaluated the possible toxicity of the compounds. The identified compounds' drug-likeness was determined using the Lipinski rule of five (Ro5). The results of GC–MS analysis indicated a total of seven compounds in the fraction. The major bioactive constituent was found to be 9-Octadecenoic acid (66.50%). The result of the physicochemical properties showed that all the compounds, except 1-(hydroxymethyl)-1,2-ethanediyl ester adhered to Ro5. None of the identified compounds inhibited CYP2D19 or CYP3A4 upon assessment of their inhibitory effects profile in several cytochromes P450 isoforms. In contrast, all the compounds inhibited CYP1A2, while some inhibited CYP2C9. All compounds satisfied the drug-likeness evaluation, except 1-(hydroxymethyl)-1,2-ethanediyl ester and 9-Tetradecenal. Approximately 60% of the compounds were non-mutagenic and non-carcinogenic which establishes their safety. Overall, the In-silico data suggest that these compounds exhibit favorable physicochemical and pharmacokinetic profiles, supporting their potential as safe candidates for drug development. Future work should focus on experimental validation of the In-silico predictions and exploring the pharmacological efficacy and safety of the identified compounds through in-vitro and in-vivo studies.