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Aromatase inhibitors identified from to treat infertility in women with polycystic ovary syndrome via and studies. | LitMetric

Aromatase inhibitors identified from to treat infertility in women with polycystic ovary syndrome via and studies.

J Biomol Struct Dyn

Department of Genetic Engineering, School of Bioengineering, Faculty of Engineering and Technology, SRM Institute of Science and Technology, Kattankulathur, Chengalpattu, Tamil Nadu, India.

Published: February 2024

AI Article Synopsis

  • * Two flavonoids, procyanidin B2 and luteolin, showed better interaction and stability as aromatase inhibitors compared to the commercial drug letrozole through various modeling and simulation techniques.
  • * Experimentation on zebrafish indicated that these compounds could effectively reduce aromatase levels in ovarian tissues, suggesting their potential use in treating infertility related to PCOS.

Article Abstract

Polycystic ovary syndrome (PCOS) is a widely occurring metabolic disorder causing infertility in 70%-80% of the affected women. , an ancient medicinal herb, has been shown to have therapeutic effects against infertility and hormonal imbalance in women. This study was aimed to identify new aromatase inhibitors from as an alternative to the commercially available ones via and approaches. For this, 10 previously reported flavonoids from were chosen and the pharmacodynamic and pharmacokinetic properties were predicted using tools like Autodock Vina, GROMACS, Gaussian and ADMETLab. Of the 10, procyanidin B2 and luteolin showed better interaction with higher binding energy when docked against aromatase (3S79) as compared to the commercial inhibitor letrozole. These two compounds showed higher stability in molecular dynamic simulations performed for 100 ns. Molecular mechanics Poisson-Boltzmann surface analysis indicated that these compounds have binding free energy similar to the commercial inhibitor, highlighting their great affinity for aromatase. Density functional theory analysis revealed that both compounds have a good energy gap, and ADMET prediction exhibited the drug-likeness of the two compounds. A dose-dependent administration of these two compounds on zebrafish revealed that both the compounds, at a lower concentration of 50 µg/ml, significantly reduced the aromatase concentration in the ovarian tissues as compared to the untreated control. Collectively, the and findings recommend that procyanidin B2 and luteolin could be used as potential aromatase inhibitors for overcoming infertility in PCOS patients with estrogen dominance.Communicated by Ramaswamy H. Sarma.

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Source
http://dx.doi.org/10.1080/07391102.2024.2310793DOI Listing

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