The molecular docking study of hydroxyferrocifens in human estrogen receptors for a breast cancer drug design

Name: Supitchaya Pinrattananon

Organization : Thammasat University. Sirindhorn International Institute of Technology

Name: Purin Sathirasilapin

Organization : Thammasat University. Sirindhorn International Institute of Technology

Name: Sarun Sintub

Organization : Thammasat University. Sirindhorn International Institute of Technology

Name: Luckhana Lawtrakul

Organization : Thammasat University. Sirindhorn International Institute of Technology

Email : Luckhana@siit.tu.ac.th

keyword: Hydroxytamoxifen

ThaSH: Estrogen -- Receptors

ThaSH: Estrogen -- Therapeutic use

ThaSH: Cancer cells -- Growth -- Regulation

Abstract: Tamoxifen is a selective estrogen receptor modulator that inhibits cancer cell proliferation through its active metabolite hydroxytamoxifen by competitively binding to the estrogen receptor (ER). Tamoxifen frequently gives rise to resistance after prolonged use. Recently, it was discovered a new and promising class of "Hydroxyferrocifens" breast-cancer drug candidates which present the advantage of exhibiting on breast cancer cells. However, the relative binding affinity values for these compounds with respect to ER are not reported. We used molecular docking approach to determine the binding affinities and the interactions of ER ligand-binding domain in complex with hydroxyferrocifens. Crystal structure of ER was taken from the Protein Data Bank (3ERT). Hydroxyferrocifens were construct and fully optimized at B3LYP/6-31G using Gaussian09 program. Molecular docking was carried out using the AutoDock 4.2.6 program. The best-fit conformations with the lowest binding energy were selected for predicting the preferred orientation of the inhibitor to ER when bound to each other. Our study provides insight into the important interactions of ER with hydroxyferrocifens, which shows that hydroxyferrocifens are competitively binding to the ER and could be developed to be a breast-cancer drug

King Mongkut's University of Technology North Bangkok. Central Library

Address: BANGKOK

Email: library@kmutnb.ac.th

Created: 2020

Modified: 2024-10-22

Issued: 2024-10-22

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BibliograpyCitation : In the Chemical Society of Thailand under the Patronage of Professor Dr. HRH Princess Chulabhorn in association, Thammasat University Faculty of Science and Technology. The Pure and Applied Chemistry International Conference 2020 (PACCON 2020) (PT17-21). Bangkok : Thammasat University

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