Cargando…
Molecular docking analysis of phytochemicals with estrogen receptor alpha
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, i...
Autor principal: | |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Biomedical Informatics
2022
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10266367/ https://www.ncbi.nlm.nih.gov/pubmed/37323553 http://dx.doi.org/10.6026/97320630018697 |
_version_ | 1785058731588845568 |
---|---|
author | M Rafeeq, Misbahuddin |
author_facet | M Rafeeq, Misbahuddin |
author_sort | M Rafeeq, Misbahuddin |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-10266367 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | Biomedical Informatics |
record_format | MEDLINE/PubMed |
spelling | pubmed-102663672023-06-15 Molecular docking analysis of phytochemicals with estrogen receptor alpha M Rafeeq, Misbahuddin Bioinformation Research Article 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. Biomedical Informatics 2022-08-31 /pmc/articles/PMC10266367/ /pubmed/37323553 http://dx.doi.org/10.6026/97320630018697 Text en © 2022 Biomedical Informatics https://creativecommons.org/licenses/by/3.0/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. |
spellingShingle | Research Article M Rafeeq, Misbahuddin Molecular docking analysis of phytochemicals with estrogen receptor alpha |
title | Molecular docking analysis of phytochemicals with estrogen receptor alpha |
title_full | Molecular docking analysis of phytochemicals with estrogen receptor alpha |
title_fullStr | Molecular docking analysis of phytochemicals with estrogen receptor alpha |
title_full_unstemmed | Molecular docking analysis of phytochemicals with estrogen receptor alpha |
title_short | Molecular docking analysis of phytochemicals with estrogen receptor alpha |
title_sort | molecular docking analysis of phytochemicals with estrogen receptor alpha |
topic | Research Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10266367/ https://www.ncbi.nlm.nih.gov/pubmed/37323553 http://dx.doi.org/10.6026/97320630018697 |
work_keys_str_mv | AT mrafeeqmisbahuddin moleculardockinganalysisofphytochemicalswithestrogenreceptoralpha |