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Targeting bone cancer with 4-Allylbenzene-1,2-diol purified from Piper betleL.: an in silicoand cytotoxicity scrutiny

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العنوان: Targeting bone cancer with 4-Allylbenzene-1,2-diol purified from Piper betleL.: an in silicoand cytotoxicity scrutiny
المؤلفون: Sekar, Vinusri, Ramasamy, Gnanam, Ravikumar, Caroline, Muthurajan, Raveendran, Uthandi, Sivakumar, Kandasamy, Rajamani, Ganapati, Patil Santosh
المصدر: Journal of Biomolecular Structure and Dynamics; December 2023, Vol. 41 Issue: 24 p15446-15459, 14p
مستخلص: AbstractPiper betleL., 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. betlepetiole by means of in silicostudies, 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
قاعدة البيانات: Supplemental Index
الوصف
تدمد:07391102
15380254
DOI:10.1080/07391102.2023.2188952