ABSTRACT

The present study is concerned with the docking of synthesized molecules ((E)-2-(2- chlorobenzylidene) hydrazine-1-carbonyl cyanide [1], (E)-2-(4-bromobenzylidene) hydrazine-1- carbonyl cyanide [2], (E)-2-(2-bromobenzylidene) hydrazine-1-carbonyl cyanide [3], (E)-2-(4- methylbenzylidene) hydrazine-1-carbonyl cyanide [4], (E)-2-(2-methylbenzylidene) hydrazine-1- carbonyl cyanide [5], (E)-2-(4-chlorobenzylidene) hydrazine-1-carbonyl cyanide [6], (E)-2- benzylidene hydrazine-1-carbonyl cyanide [7] and in order to arrive at an effective drug such as a molecule targeting the Crystal Structure of the BRCT Domains of Human BRCA1 primarily responsible for Breast Cancer, this application as an anticancer agent. Protein Data Bank, to retrieve the protein structure; Pubchem compound database, to retrieve the chemical structure of estrogen receptor inhibitors; Discovery Studio 2017 for docking and ADMET research are the methods and applications used. The findings indicate that both compounds have a strong binding affinity with the Human Estrogen Receptor protein's active site and can be used in breast cancer as a possible estrogen receptor inhibitor. Key words: Molecular docking, Breast cancer, ADMET, BRCA1, Schiff base
Publication date: 01/11/2021

https://ijbpas.com/pdf/2021/November/MS_IJBPAS_2021_NOV_SPCL1113.pdf

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https://doi.org/10.31032/IJBPAS/2021/10.11.1113