ANALYSIS OF ANTICANCER POTENTIAL OF JACKFRUIT FLOUR COMPOUNDS: A COMPARISON WITH TAMOXIFEN FOR BREAST CANCER THERAPY
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Authors
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DEEPTHI LISBETH K
Department of Home Science, Morning Star Home Science College, Angamaly, Kerala
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LIZMITHA GODWIN
Department of Home Science, Morning Star Home Science College, Angamaly, Kerala
Keywords:
Breast cancer, Jack fruit, LCMS analysis, molecular docking, ADME analysisAbstract
Tamoxifen effectively prevents and treats estrogen-dependent breast cancers, Tamoxifen therapy carries a risk factor of developing endometrial tumors. Artocarpus heterophyllus Lam, popularly referred to as jackfruit, is a widely available fruit rich in natural bioactive compounds with promising anticancer potential. LCMS analysis of a methanolic extract from raw jackfruit flour revealed 563 compounds. Computational modeling simulations were conducted for these compounds using the Glide docking panel within Maestro 11.9 (Schrödinger Suite) to evaluate their binding affinity to the human estrogen receptor alpha ligand-binding domain (ERá LBD), with the structure of the GW5638-ERá LBD complex (PDB ID: 1R5K) serving as the reference. Fifty-two compounds successfully engaged with the Human Estrogen Receptor Alpha, urpassing a Glide score threshold of -5 (kcal/mol), with 48 of them achieving a Glide score equal to or higher than -5 (kcal/mol). Among these, Fluvastatin sodium (Lescol), Pravastatin sodium, and 1,7-bis(4-hydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6- (hydroxymethyl)oxan-2-yl]oxyheptan-3-onedemonstrated impressive binding energies of -10.791,- 10.063 and -10.005, respectively, surpassing Tamoxifen’s binding energy of -9.856 in docking experiments. Besides, in ADME analysis Fluvastatin sodium exhibited superior ADME properties compared to Tamoxifen.This advantageous solubility profile and its promising docking scores positionfluvastatin sodium as a robust candidate warranting further consideration in breast cancer drug development.
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