Open AccessVIRTUAL SCREENING AND IDENTIFICATION OF PLAUSIBLE NOVEL THERAPEUTIC EGFR INHIBITORS AGAINST BREAST CANCER
Author(s) -
Megana Ksnm,
Y. Suneetha
Publication year - 2021
Publication title -
journal of experimental biology and agricultural sciences
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.108
H-Index - 2
ISSN - 2320-8694
DOI - 10.18006/2021.9(4).481.491
Subject(s) - virtual screening , egfr inhibitors , drug , protein data bank (rcsb pdb) , docking (animal) , toxicogenomics , drug discovery , breast cancer , computational biology , pharmacology , cancer , cancer research , chemistry , epidermal growth factor receptor , bioinformatics , medicine , biology , biochemistry , gene , gene expression , nursing
Present days increasing concern about the identification of potential non-toxic drug candidates against several cancers is very important. The current study was carried out to discover the novel phytochemicals as effective anticancer agents against the selected protein (i.e., EGFR), which is a promising target for moderating triple-negative breast cancer (TNBC). Various studies showed that the natural constituents have a strong anti-tumor capacity and inhibiting tumor growth. Here structure-based virtual screening and molecular docking studies have been recognized as rational tactics for the recognition of novel drug candidates against the binding domain of EGFR (PDB code: 3GKW & 5FEE). Furthermore, the drug-likeness, adverse effects, and toxicogenomics effects were assessed with the help of various computational tools. Virtual screening was reported that 4 drug candidates i.e., CID: 65064; CID: 5280443; CID: 440735, and CID: 5280343 showed reliable consequences with fewer side effects and more efficient for the selected proteins. The overall effects indicated that renowned hits could be developed as reference skeletons for novel inhibitors envisaging EGFR to ameliorate TNBC.