Abstract
Infertility is a primary global health concern, with ovulatory dysfunction being a primary cause. Both estrogen receptor alpha (ERα) and Aromatase are recognized as influential factors in the stimulation of the follicle and, thus, are promising candidates for novel infertility treatment strategies. The application of pharmaceutical approaches like clomiphene citrate, Letrozole, and Anastrozole is of great value but not without challenge, which highlights the need for new, safer approaches. The current study is designed to apply an in-silico technique based on the bioactivity of the compounds found in Smilax anceps to assess the alteration of the ERα and Aromatase modulatory activity.
Molecular docking analyses revealed that Rutin (-15.499 kcal/mol) and Naringin (-12.45 kcal/mol) exhibited superior binding affinities to Aromatase compared to standard drugs. Quercetin (-11.032 kcal/mol) demonstrated strong interaction with ERα, surpassing clomiphene citrate (-10.872 kcal/mol). MM-GBSA calculations further validated the binding efficiency of these compounds. Density Functional Theory (DFT) analysis provided insights into molecular stability and reactivity, while ADMET predictions indicated favorable pharmacokinetic properties for select compounds.
These findings suggest that bioactive compounds from Smilax anceps, particularly Rutin and Quercetin, exhibit strong potential as alternative or adjunct therapies for infertility treatment. However, comprehensive in-vitro and in-vivo investigations are essential to confirm their therapeutic efficacy, safety, and clinical applicability.
