Phytochemical Characterization and in Silico Evaluation of Bioactive Compounds from Passiflora quadrangularis L. Against 17Β-HSD1

Background Passiflora quadrangularis L. is a plant with a rich phytochemical profile that has been reported to exhibit neuroprotective, cardioprotective, and anticancer effects. Its molecular mechanisms and bioactive compounds are, however, not well characterized. Objective The purpose of the study was to determine the phytochemical profile of P. quadrangularis leaves, isolate prominent flavonoids, and determine the anticancer properties of these flavonoids on 17β-Hydroxysteroid Dehydrogenase Type 1
through in silico methods. Methods Ethanolic extracts were quantitatively screened by phytochemical screening and column chromatography to isolate their compounds. FTIR, NMR, and mass spectrometric analysis were conducted to elucidate the structure. AutoDock Vina was used to perform molecular docking and molecular dynamics with GROMACS to determine the stability of binding. Results Phenolics (305 mg/g), flavonoids (296 mg/g) were found in high levels. Quercetin and kaempferol are two key compounds that were identified successfully. The outcomes of docking indicated that it had a strong binding affinity to the target 17B-HSD1 (−9.5 kcal/mol) and the presence of a high interaction with HER2, STING, and PARP10 targets. Molecular
dynamics simulations showed that there were stable ligand protein interactions, where there was minimal structural deviation and hydrogen bonding. Conclusion The results show that the flavonoids of P. quadrangularis have promising anticancer properties, with multitarget effects, especially by regulating estrogen metabolism pathways, and can be further used as lead compounds in drug
discovery