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Molecular docking analysis of phytochemicals with estrogen receptor alpha


Misbahuddin M Rafeeq*



Department of Pharmacology, Faculty of Medicine, Rabigh, King Abdulaziz University, Jeddah - 21589, KSA; *Corresponding author



Misbahuddin M Rafeeq - E- mail: marafeeq@kau.edu.sa & misbahuddinrafeeq@yahoo.com


Article Type

Research Article



Received July 2, 2022; Revised August 31, 2022; Accepted August 31, 2022, Published August 31, 2022



Breast cancer (BC) is linked to estrogen receptor alpha (ER-α) positive. Tamoxifen and other estrogen selective modulators have proven to be beneficial in slowing the progression of ER-α BC. However, tamoxifen resistance emerges as a result of long-term treatment and cancer development. Therefore, it is of interest to document data on the molecular docking analysis of phytochemicals targeting with Estrogen Receptor-alpha. The screening of the phytochemicals from the ZINC database (a total of 87133 compounds) against ER-α protein was completed. We show that ZINC69481841 and ZINC95486083bind strongly to ER- with binding energies of 10.47 and 11.88 Kcal/mol, respectively, which were significantly greater than the control compound (−8.32Kcal/mol).ZINC69481841 and ZINC95486083 were found to bind with the key residues (Leu387, Arg394, Glu353, and Thr347) of ER-α protein. Data shows that the lead compounds (ZINC69481841 and ZINC95486083) have an acceptable range of ADMET and drug-likeness properties for further consideration in drug discovery.



Breast cancer, estrogen receptor, tamoxifen, phytochemicals



Rafeeq, Bioinformation 18(8): 697-702 (2022)


Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.