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In this work, analog 3b (5-(4-(dimethylamino) phenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide) of pyrazoline derivative was produced based on the active site (CYP51) analysis. To elucidate its molecular structure, various techniques including FT-IR, UV–visible, NMR, mass spectrometry and X-ray crystallography were utilised. The bond lengths and bond angles occur in monoclinic with P21/n space group for 3b, and z = 8 corresponds to compound 3b, and the lattice parameters show, a = 14.5480(14) Å, b = 17.0119(17) Å, c = 14.6257(14) Å, α = 90˚, β = 98.646(3)˚, γ = 90˚ per unit cell. Analog 3b also showed significant antifungal activity against candida strains, C. albicans, C. glabrata, and C. tropicalis and molecular docking performed at the active site of 14-alpha demethylase, and an estimated ADME assay was calculated. In addition, simulation of the CYP51 protein-ligand complexes at …