Computational Identification of Promising CRYGD Inhibitors for Cataract Treatment

• DOI: 10.20944/preprints202408.1282.v1
• Publication Date: 2024-08-20T01:25:23Z
• Authors: Maedeh Dahaghin; Ali Rahmani
• Keywords: Identification

This study employs a comprehensive computational approach to identify and evaluate potential inhibitors of gamma D crystallin (CRYGD), key protein implicated in cataract formation. A library compounds, including natural products FDA-approved drugs, was screened using molecular docking simulations binding energy calculations. The top-scoring compounds were further assessed for drug-likeness properties toxicity. Molecular dynamics conducted on the most promising candidates investigate their interactions with CRYGD at atomic level. identified CNP0185903, CID 3741, CNP0151361 as demonstrating favorable combination affinity, structural stabilization, conformational modulation CRYGD. These findings provide foundation development novel pharmacological interventions treatment, potentially offering alternatives or complements current surgical approaches.