ABSTRACT

Breast cancer is one of the dangerous types of cancer that affect women. BRCA1 and BRCA2 genes are responsible for the tumor progression in breast cancer patients. In the current work, we are focusing on in silico molecular docking analysis of hydroxynaphthoquinone (Lawsone) derivatives. The docking results were compared with the standard drug, Olaparib which is currently used in BRCA1 mutated breast cancers. From the docking studies, using Discovery studio 2018 software, it was found that the derivatives had good binding affinity with the target protein. Various interactions were observed in all the, ligands namely DPDHN (1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino) naphthalene-1,4-dione, PAN, TAN [2-(thiolanilino) - 1, 4- naphthoquinone], HAN 2-[(O-hydroxyphenyl)amino]-1,4- naphthaquinone) except BP (5H-Benzo[a]phenoxazin-5-one) and the parent compound Lawsone. According to the docking scores and various types of interactions, we suggest that the derivatives, HAN and TAN pose to be potent lead molecules against BRCA1 mutant breast cancer. Keywords: Hydroxynaphthoquinones, Lawsone, BRCA1, Docking, Discovery studio
Publication date: 01/10/2021

https://ijbpas.com/pdf/2021/October/MS_IJBPAS_2021_5525.pdf

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https://doi.org/10.31032/IJBPAS/2021/10.10.5525