ArticleJournal of chemical information and modeling2025
Integrated Virtual Screening Approach Identifies New CYP19A1 Inhibitors.
Article in Journal of chemical information and modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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6 citing papers in PubMed.
- Long-term ovarian function risks associated with combined oral contraceptive administration in polycystic ovary syndrome: multisource data integration and protective mechanisms of metformin.Journal of translational medicine · 2026Article
- A tri-target in silico analysis of Testolift: a nutraceutical formulation targeting aromatase, myostatin, and prolyl hydroxylase-2 in testosterone regulation and muscle performance.Scientific reports · 2026Article
- Harnessing machine learning and multi-scale modeling to discover novel ALOX15 inhibitors from marine natural products.Molecular diversity · 2026Article
- Novel bioactive peptides targeting Keap1-Nrf2 interaction for combating UVA-induced skin aging: Computational discovery and experimental validation.Journal of pharmaceutical analysis · 2026Article
- Diosgenin Promotes Bacterial Clearance in Bladder Epithelial Cells by Regulating Rab27b Expression: A Study Based on Virtual Screening and Experimental Validation.Infection and drug resistance · 2026Article
- Fingerprint-Based Machine Learning for SARS-CoV-2 and MERS-CoVJournal of chemical information and modeling · 2025Article
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8 authors.
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Abstract
The human cytochrome P450 19A1 (CYP19A1, aromatase) is a heme-containing protein catalyzing the final steps of the biosynthesis of the steroid hormone 17β-estradiol. It is a key target for the treatment of sex-hormone-related disorders due to its role in mediating the conversion of androgens to estrogens. Here, we report the development of a virtual screening workflow incorporating machine learning and structure-based modeling that has led to the discovery of new CYP19A1 inhibitors. The machine learning models were built on comprehensive CYP19A1 data sets extracted from the ChEMBL and PubChem Bioassay databases and subjected to thorough validation routines. Ten promising hits that resulted from the virtual screening campaign were selected for experimental testing in an enzymatic assay based on heterologous expression of human CYP19A1 in yeast. Among the seven structurally diverse compounds identified as new CYP19A1 inhibitors, compound
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