Computational Driven Discovery of Anti-Breast Cancer Phytochemicals from Clove Leaf Waste (Syzygium aromaticum): An Integrated Molecular Docking Approach
Abstract
Clove leaf (Syzigium aromaticum) waste represents a rich source of secondary metabolites that has been largely underutilized by the community, this study was conducted to identify compounds present in clove leaf waste extract and predict their binding affinity toward molecular targets relevant to breast cancer using a molecular docking approach. The extraction of clove leaf waste was performed using n-hexane as the solvent, followed by compound identification through GC-MS. The interactions between clove leaf waste compounds and a commercially used breast cancer drug were evaluated through docking simulations against the target protein using the VinaWizard plugin in PyRx 1.1 software. Docking were subsequently visualized using PyMOL software. SMILES-derived structures of clove leaf waste compounds. The results of molecular docking simulation showed that the control ligands, neratinib and tamoxifen, exhibited binding energies of -4.3 kcal/mol and -5.7 kcal/mol, α-humulene, and β-caryophyllene -7.3 kcal/mol, caryophyllene oxide -6.7 kcal/mol and eugenol -5.9 kcal/mol. The reference drug tamoxifen demonstrated negative binding affinities (kcal/mol) against estrogen receptor alpha (ERα) and HER2, suggesting strong interactions with breast cancer– related molecular targets.
Keywords: breast cancer; clove leaf waste; bioactive compounds; molecular docking.
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DOI: http://dx.doi.org/10.14499/indonesianjcanchemoprev16iss3pp163-181
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