Volume 8 ; Issue 2 ; in Month : July-Dec (2025) Article No : 171
Priyadarsini R, Pavithra T, Yazhini S, et al.

Abstract

This research manuscript presents a comprehensive study on the design and evaluation of novel ligands for the Retinoid X Receptor Alpha (RXRA), a promising therapeutic target in the treatment of Polycystic Ovary Syndrome (PCOS). Leveraging insights from the existing literature, a scaffold library was constructed consisting of 100 newly designed ligands featuring pharmacophoric characteristics such as hydrogen bond acceptors, hydrophobic cores, and aromatic rings. Molecular docking studies were conducted using SwissDock 2.0 to assess the binding affinities and interactions of these ligands with RXRA (PDB ID: 4N8R). The results identified several highly active hits, including RXRA57, RXRA52, and RXRA93, which demonstrated favourable docking scores. Subsequently, these ligands underwent optimization for drug-likeness based on Lipinski’s rule of five and ADMET properties, confirming their potential as effective modulators for PCOS treatment. The findings underscore the therapeutic relevance of RXRA modulation and highlight the efficacy of the newly designed ligands in addressing PCOS symptoms, paving the way for future in vitro and in vivo evaluations.

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