Phytochemical Characterization of Pterocephalus frutescens with In-Silico Evaluation as Chemotherapeutic Medicine and Oral Pharmacokinetics Prediction Study

Virtual screening of the potential lead chemotherapeutic phytochemicals from medicinal plants has useful application in field in-silico modelling and computer-based drug design by orienting scoring ligands active binding site a target protein. The phytochemical investigation Pterocephalus frutescens extract n-butanol resulted isolation structure elucidation three iridoids four flavonoids which were identified as Geniposide (1), Geniposidic acid (2), Nepetanudoside C (3), Isovitexin (4), Luteolin-7-O-glucoside (5) Isoorientin (6) Orientin (7), respectively. Molecular docking studies used to compare energies isolated at biological cancer-relevant targets; namely, aromatase, carbonic anhydrase IX, fatty synthase, topoisomerase II-DNA complex. study concluded that compounds have promising cytotoxic activities, particular, (7) exhibited high affinities among sites enzymes; Aromatase (?8.73 Kcal/mol), Carbonic IX (?8.92 respectively, surpassing corresponding scores co-crystallized reference drugs these enzymes. Additionally, compounds, showed most outstanding Fatty Topisomerase complex with ?6.82, ?7.99 Kcal/mol, Finally, SwissADME online web tool predicted possessed acceptable oral bioavailability likeness characteristics.