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Study of potential inhibition of the estrogen receptor α by cannabinoids using an in silico approach: Agonist vs antagonist mechanism by Cristian Rocha-Roa; Eliceo Cortes; Sebastián A. Cuesta; José R. Mora; José L. Paz; Máryury Flores-Sumoza; Edgar A. Márquez is a Medicine article available to read on EtoBox.
What is Study of potential inhibition of the estrogen receptor α by cannabinoids using an in silico approach: Agonist vs antagonist mechanism about?
Breast cancer is the main cancer type with more than 2.2 million cases in 2020, and is the principal cause of death in women; with 685000 deaths in 2020 worldwide. The estrogen receptor is involved at least in 70% of breast cancer diagnoses, and the agonist and antagonist properties of the drug in this receptor play a pivotal role in the control of this illness. This work evaluated the agonist and antagonist mechanisms of 30 cannabinoids by employing molecular docking and dynamic simulations. Compounds with docking scores < −8 kcal/mol were analyzed by molecular dynamic simulation at 300 ns, and relevant insights are given about the protein's structural changes, centered on the helicity in alpha-helices H3, H8, H11, and H12. Cannabicitran was the cannabinoid that presented the best relative binding-free energy (−34.96 kcal/mol), and based on rational modification, we found a new natural-based compound with relative binding-free energy (−44.83 kcal/mol) better than the controls hydroxytamoxifen and acolbifen. Structure modifications that could increase biological activity are suggested.
Who reads Study of potential inhibition of the estrogen receptor α by cannabinoids using an in silico approach: Agonist vs antagonist mechanism?
It is typically read by researchers, students, and practitioners in Medicine.
- Author
- Cristian Rocha-Roa; Eliceo Cortes; Sebastián A. Cuesta; José R. Mora; José L. Paz; Máryury Flores-Sumoza; Edgar A. Márquez
- Publisher
- Elsevier BV
- Published
- 2023
- Language
- EN
- Field
- Medicine (Physical Sciences)