Pyrazoline compounds containing different groups: Design, synthesis and comprehensive molecular docking studies

Abstract

In the presented study, a series of methoxylated pyrazoline compounds containing amine (Py1-NH2 and Py2-NH2), tosyl (Py1-Ts and Py2-Ts), and nitrile (Py1-CN and Py2-CN) group were synthesized The structures of these compounds were clarified (by MS, FT-IR, and NMR analysis) through the use of mass spectral (spectrometer), FT-IR (spectrophotometer), and NMR (spectrometer) data. In order to examine the chemical properties of methoxylated pyrazoline derivatives theoretically, calculations were performed on the B3LYP, HF, and M06-2x methods using the 6-31++g(d,p) basis set. In addition, molecular docking calculations were performed to examine the interactions of methoxylated pyrazoline derivatives against cancer proteins. Afterwards, ADME/T was performed to examine the effects of methoxylated pyrazoline derivatives as drugs on human metabolism. According to the Gaussian calculations, the Py1-NH2 molecule is typically more active than other molecules. However, after the molecular docking calculations, the compounds' effects on cancer proteins were examined, and it was discovered that the Py1-NH2 molecule had more activity overall than the others. Following a comprehensive examination of the compounds' interactions with cancer proteins, the ADME properties of the molecules were examined. According to this analysis, it would not be detrimental to use the chemicals as drugs for human metabolism.

Keywords

• ADME/T
• cancer
• molecular docking
• phthalonitrile
• pyrazoline

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