Structure-based pharmacophore modeling for precision inhibition of mutant ESR2 in breast cancer: A systematic computational approach.
Sirajul IslamMd Al AminKannan R R RengasamyA K M MohiuddinShahin MahmudPublished in: Cancer medicine (2024)
Based on MD simulations and MM-GBSA analysis, our study identified ZINC05925939 as a promising ESR2 inhibitor among the top four hits. However, it is essential to conduct further wet lab evaluation to assess its efficacy.