Virtual Screening on Molecules Targeting the Interaction Between Estrogen Receptor Beta and Murine Double Minute 2
نویسندگان
چکیده
Estrogen receptor beta (ERβ) is an isoform of estrogen that plays a role in breast cancer. An E3 ubiquitin ligase, murine double minute 2 (MDM2), can bind to ERβ and degrade it. Virtual screening protein-protein docking studies are one the approaches be performed discover FDA-approved drugs targeting interaction ERβ-MDM2 complex. This study aimed conduct virtual 1615 compounds between as initial potential cancer drugs. Biovia Discovery Studio 2021, ClusPro 2.0, PyRx 8.0, PyMOL software were utilized this study. (PDB ID: 3OLS) MDM2 1T4E) receptors docked obtain protein The ligands used downloaded from ZINC database. PIC PLIP web tools also analyze amino acid residues involved interaction. results showed ergotamine was drug with lowest energy score (-12.0 kcal/mol) among 1057 able establish strongest ERβ-MDM2. In conclusion, based on computational study, strengthens thus could candidate for drug. Thorough validation vitro, biochemical, vivo needed confirm finding.Keywords: beta, cancer, interaction, MDM2.
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ژورنال
عنوان ژورنال: ISCC (Indonesian Journal of Cancer Chemoprevention)
سال: 2023
ISSN: ['2088-0197', '2355-8989']
DOI: https://doi.org/10.14499/indonesianjcanchemoprev13iss3pp184-194