Synthesis, single crystal, TD-DFT, molecular dynamics simulation and DNA binding studies of carbothioamide analog
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 …
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 …