Unveiling the therapeutic potential of BAP from crystallographic analysis to protein docking and anticancer assessment in MCF-7 human breast cancer cells

Abstract

The 4-aminoantipyrine derivatives comprising both N- and O-donor modes generate novel coordination assemblies which tend to exhibit anti-tumor activities. Crystallographic study of 1,5-Dimethyl-4- [(2-oxo-1,2-diphenyl ethylidene) amino]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one (BAP) is reported. Hirshfeld surface analysis is employed to analyze molecular electrostatic potential, inter-molecular interaction energies, and H-bonded framework. To investigate the adaptability and specificity of BAP with different protein interactions, we ran molecular docking simulations using a single ligand and many different protein targets. In this docking study, BAP crystal was selected due to its importance in cancer research, and with the different protein targets 1TNF, 2TUN, 1TNR, 5TSW, 6GK0, 6IUL, 6 K04 and 6 K05 are included. TNF-alpha, a cytokine essential for the immune system and inflammatory reactions, is generated by activated immune cells and is crucial for preventing infections and controlling cell proliferation. TNF inhibitors have improved the treatment of various ailments. TNF-alpha dysregulation is a major area of study in immunology and immunotherapy. Dihydroorotate dehydrogenase, mitochondrial enzyme, and Natterin-like proteins are also important in epigenetics and drug development. BET family proteins, including BRD2, are crucial in disease connections, cell cycle control, and gene regulation. The Swiss ADME method, which assesses medication similarity, strongly implies that the BAP may be a potential option for the treatment of breast cancer. After screening chemical libraries, BAP was shown to be an antagonist of this protein–protein interaction. In this study, the yellow tetrazolium salt (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) evaluation on MCF-7 human breast cancer cells to investigate the feasible anticancer characteristics and cytotoxicity of the BAP complex.