Synthesis characterization crystal structure molecular docking and antibacterial evaluation of novel pyrazoline fused thiocyanatoethanone derivatives

Abstract

The main objective of this study is to synthesis, characterization, pharmacological behaviors and docking investigation of pyrazoline-thiocyanatoethanone derivatives. Three compounds have been studied, which comprise of pyrazoline, phenyl, carbonyl and thiocyanate groups. This research work is divided into seven chapters. Chapter 1 describes the significance of pyrazole, thiophene, phenyl and thiocyanate moieties in pharmacological field and it outlines the synthesis procedure of three compounds of 1-(3-Phenyl-5-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)-2-thiocyanatoethanone (TKSCN), 1-(5-(4-Fluorophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)-2-thiocyanatoethanone (FSCN), 1-(5-(4-Chlorophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)-2-thiocyanato ethanone (ClSCN) are illustrated. Chapter 2 shows the spectroscopic study of synthesized compounds to categorize the chemical functional groups. The spectral studies are carried out via experimental techniques like FT-IR, NMR, and UV. The numerical spectrums of TKSCN, FSCN, ClSCN are computed through DFT/B3LYP with a basis set of 6-311++G (d,p). In particular, the compound TKSCN yields 99 modes; FSCN, ClSCN compounds exhibit 108 modes which comprise of 37 stretching, 36 bending and 35 torsional vibrations in DFT studies. The computed IR spectrum values are scaled down as 0.958 and 0.983 for above and below 1700 cm-1 respectively to minimize the errors. The vibrational assignments of different modes (FT-IR) for synthesized compounds are identified along with the computed PED values and various chemical group peaks are classified and the spectrum values are picturized. newline