Isolation, characterization and in silico docking studies of synergistic estrogen receptor and #945; (ER and #945;) anticancer polyphenols from Syzygium alternifolium (Wt.) walp.
Pulicherla Yugandhar, Konidala Kumar, Pabbaraju Neeraja, Nataru Savithramma · Journal of Intercultural Ethnopharmacology · 2017
AIM: . MATERIALS AND METHODS: with the comparison of standard phenols as well as ReSpect software tool. Furthermore, absorption, distribution, metabolism, and excretion (ADME)/toxicity properties of selected phenolic scaffolds were screened using OSIRIS and SwissADME programs, which incorporate toxicity risk assessments, pharmacokinetics, and rule of five principles. Molecular docking studies were carried out for selected toxicity filtered compounds against breast cancer estrogen receptor a (ERa) structure (protein data bank-ID: 1A52) through AutoDock scoring functions by PyRx virtual screening program. RESULTS: formed atomic π-stacking with dihydrochromen-4-one ring of ligands as like estrodial, which stabilizes the receptor structure and complicated to generate a single mutation for drug resistance. CONCLUSION: Overall, these results significantly proposed that isolated phenolics could be served as potential ER mitigators for breast cancer therapy.