Open AccessPOTENTIAL COUMARIN THIOSEMICARBAZONE HYBRIDS AS BRCA-1 MIMETICS FOR ER POSITIVE BREAST CANCER THERAPY: AN IN-SILICO APPROACH
Author(s) -
Jubie Selvaraj
Publication year - 2021
Publication title -
journal of medical pharmaceutical and allied sciences
Language(s) - English
Resource type - Journals
ISSN - 2320-7418
DOI - 10.22270/jmpas.v10i4.1383
Subject(s) - in silico , breast cancer , docking (animal) , cancer research , estrogen receptor , hybrid , chemistry , coumarin , function (biology) , biology , computational biology , biochemistry , cancer , medicine , genetics , gene , botany , nursing , organic chemistry
The goal of this study is to find a novel class of BRCA-1 mimics for Estrogen Receptor α (ERα) breast cancer that works differently from conventional anti-estrogens. Breast Cancer Susceptibility Protein-1 (BRCA-1) is a protein was discovered to bind to ERα and decrease its function by a direct contact between regions inside BRCA1's amino terminus and the carboxy terminus of ERα. A novel class of hybrids with coumate and thiosemicarbazone scaffolds was created with the premise of developing small compounds that imitate the function of BRCA-1 to down regulate the ERα and inhibit the tumor activity of breast cancer cells. Using Schrodinger 2020-2, ADMET and in silico molecular docking tests of the proposed hybrids were performed on the BRCA-1 binding cavity of ERα. TSCO-XIV and TSCO-III are developed hybrids that have high docking scores and good binding interactions with important residues.