Applied Sciences
| Open Access |
DOI: In Silico Evaluation of Phytoestrogens as Targeted Modulators of Hormonal Receptors (ESR1 and PGR) in Amenorrhea: A Comprehensive Bioinformatics and Molecular Docking Approach.
Ananya Tripathi , Department of Chemistry, Amity School of Applied Science, Amity University, Uttar Pradesh, Lucknow Campus, India Sangeeta Bajpai , Department of Chemistry, Amity School of Applied Science, Amity University, Uttar Pradesh, Lucknow Campus, IndiaAbstract
Amenorrhea is a condition where a woman does not get her period. This condition is often related to problems with the pituitary-ovarian axis. The pituitary-ovarian axis is a system that helps control when a woman gets her period. Amenorrhea is also associated with changes in the way that hormonal receptors work. These hormonal receptors, such as Estrogen Receptor alpha and Progesterone Receptor are important for a woman to have a menstrual cycle.
Hormone replacement therapy is one way that doctors treat Amenorrhea. However using hormone replacement therapy for a time can cause problems with a womans metabolism. Because of this doctors need to find ways to treat Amenorrhea.
This study looked at how certain phytoestrogens, such as Quercetin, Genistein, Diosgenin, Apigenin and Vitexin might be used to treat Amenorrhea. The study used computers to analyze the information, which is called a bioinformatics-based approach. The researchers wanted to see if these phytoestrogens, such as Quercetin, Genistein, Diosgenin, Apigenin and Vitexin could be used as an alternative, to hormone replacement therapy. The molecular docking analysis was performed using AutoDock Vina for determining their binding interactions with ESR1 (PDB ID: 1A52) and PGR (PDB ID: 1A28). Docking studies revealed that Quercetin exhibited the highest binding affinity for PGR at -9.74 kcal / mol, and Diosgenin exhibited the strongest binding with ESR1 at -8.88 kcal / mol.
The team did research on how these compounds work in the body and if they are safe. They used tools like SwissADME and pkCSM to see how well the body absorbs these compounds and if they are toxic. The results showed that these compounds are absorbed well in the stomach and are generally safe.
In the end the team thinks that these natural compounds could work like steroids to affect hormone levels and might be options to study for new treatments, for amenorrhea.
Keywords
Amenorrhea, HPO axis, ESR1, PGR, molecular docking, phytochemicals, ADMET, bioinformatics
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