期刊
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
卷 -, 期 -, 页码 -出版社
TAYLOR & FRANCIS INC
DOI: 10.1080/07391102.2023.2188952
关键词
Betelvine; petioles; 4-Allylbenzene-1; 2-diol; multi-targeting therapy; bone cancer
This study investigated the anti-cancer potential of compounds from P. betle petiole, focusing on 4-Allylbenzene-1,2-diol. In silico studies and cytotoxicity assessments on bone cancer metastasis were performed, demonstrating the compound's multi-targeting ability and potential as a matrix metalloproteinase inhibitor. Further experimental validations are needed for targeted therapy in bone cancer metastasis.
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 mu g/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
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