In silico ADME and Drug-likeness Evaluation of Phytochemicals from the Leaves of Tabernaemontana divaricata Linn.

Abstract

Introduction: Tabernaemontana divaricata is a traditional plant from the family of Apocynaceae, which has wider medicinal activities such brain tonic, anti-epileptic, anti-mania and anti-oxidant. The current predictive study was aimed to know pharmacokinetics and drug likeness of selected phytochemicals present in T.divaricata by using online tool Swiss-ADME. Methods: The air-dried leaves were pulverized and subjected to Soxhlet extraction and percolation using the solvents, namely, ethanol, hydroalcoholic solvent (50:50 and 70:30 ethanol: water) and water to obtain four different extracts. Aqueous extract was made through percolation. Subsequently, gas chromatography-mass spectrometry was used to analyze each extract further. All the bioactive compounds were subjected to in silico ADME and druglikeness studies and the finalized compounds were undergone cell cytotoxicity activity. Results: All the four extracts have distinct physicochemical properties linked to the chemicals naturally present in large amounts in T. divaricata leaves. The compound 4,4,7a-Trimethylhexahydro-1-benzofuran-2(3H)- one and 2-(4-methylphenyl) indolizine having good drug likeness of 4.50 and 3.50 respectively and good lipophilicity which has the log P value of 2.51 and 3.73 appropriately. IC50 values of compounds were found to be 312.1 ± 0.2μg/ml for 4,4,7a-Trimethylhexahydro-1-benzofuran-2(3H)-one and 393.7 ± 0.2μg/ ml for 2-(4-methylphenyl) indolizine. Conclusion: Major bioactive chemicals were found in the aqueous extract and based on the calculated ADME parameters they are anticipated to serve as cytotoxic lead compounds. It is advocated that current predictive results should be authenticated by in vitro and in vivo toxicological and pharmacological assay. Key words: Apocyanceae, GC-MS analysis, In silico study, Cell cytotoxicity studies