Piper betle L., a well-known medicinal plant with rich source of bioactive compounds, is widely used in several
therapeutics. The present study was performed to scrutinize the anti-
cancer potential of compounds P. betle petiole by means of in silico studies, purification of 4-Allylbenzene-1,2-diol from petioles and assessing its cytotoxicity on
bone cancer metastasis. Subsequent to SwissADME screening, 4-Allylbenzene-1,2-diol and
Alpha terpineol were chosen for molecular docking together with eighteen approved drugs against fifteen important
bone cancer targets accompanied with molecular dynamics simulation studies. 4-Allylbenzene-1,2-diol was found to be multi-targeting, interacted effectively with all targets, particularly exhibited good stability with MMP9 and MMP2 during molecular dynamics simulations and Molecular Mechanics- Generalized Born and Surface Area (MM-GBSA) analysis using Schrodinger. Later, the compound was isolated, purified and the cytotoxicity studies on MG63
bone cancer cell lines confirmed the cytotoxicity nature (75.98% at 100 µg/ml concentration). The results demonstrated the compound as a
matrix metalloproteinase inhibitor, and therefore 4-Allylbenzene-1,2-diol may possibly be prescribed in targeted
therapy for alleviating the
bone cancer metastasis upon further wet lab experimental validations.Communicated by Ramaswamy H. Sarma.