Aim: The present study is aimed to isolate, characterize and in silico evaluate of anticancer polyphenols from different parts of Syzygium alternifolium. Materials and Methods: The polyphenols were isolated by standard protocol and characterized by using FT-IR, HPLC-PDA detector coupled with ESI-MS/MS. The compounds were elucidated based on retention time and molecular ions (m/z) either by [M+H]+/[M-H]- with the comparison of standard phenols as well as ReSpect software tool. Further, ADME/Toxicity properties of selected phenolic scaffolds were screened by using OSIRIS and SwissADME programs which incorporate toxicity risk assessments, pharmacokinetics and RO5 principles. Molecular docking studies were carried out for selected toxicity filtered compounds against breast cancer Estrogen Receptor α structure (PDB-ID: 1A52) through AutoDock scoring functions by PyRx virtual screening program. Results: The obtained results showed two intensive peaks in each polyphenol fraction analyzed with FT-IR, confirms O-H/C-O stretch of the phenolic functional group. A total of 40 compounds was obtained, which categorized as 09 different classes. Among them flavonol group represents more number of polyphenols. In silico studies suggest seven compounds have the possibility to use as future non-toxic inhibitors. Molecular docking studies with ERα revealed the lead molecules unequivocally interact with Leu346, Glu353, Leu391, Arg394, Gly521, Leu525 residues and Phe404 formed atomic π-stacking with dihydrochromen-4-one ring of ligands as like estrodial, that stabilizes the receptor structure and complicated to generate a single mutation for drug resistance. Conclusion: Overall, these results significantly proposed that the isolated phenolics could be served as potential ER mitigators for breast cancer therapy.
Key words: Syzygium alternifolium, polyphenols, FT-IR, HPLC-PDA-ESI-MS/MS, estrogen receptor α, molecular docking
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