POTENTIAL COUMARIN THIOSEMICARBAZONE HYBRIDS AS BRCA-1 MIMETICS FOR ER POSITIVE BREAST CANCER THERAPY: AN IN-SILICO APPROACH
| Autor: | Podila Naresh, Ashish Wadhwani, S. Jubie, Shyam Sundar P, Jawahar Natarajan |
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| Rok vydání: | 2021 |
| Předmět: |
Pharmacology
In silico Pharmaceutical Science Estrogen receptor medicine.disease Coumarin chemistry.chemical_compound Breast cancer chemistry Docking (molecular) Drug Discovery Cancer research medicine skin and connective tissue diseases Pharmacology Toxicology and Pharmaceutics (miscellaneous) Semicarbazone Estrogen receptor alpha Function (biology) |
| Zdroj: | Journal of Medical pharmaceutical and allied sciences. 10:3484-3493 |
| ISSN: | 2320-7418 |
| DOI: | 10.22270/jmpas.v10i4.1383 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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