Synthesis of novel thiophene fused pyrazoline-thiocyanatoethanone derivative: Spectral, DFT, pharmacological, docking and in vitro antibacterial studies

Novel thiophene fused pyrazoline-thiocyanatoethanone compound was synthesized with good yield. The synthesized compound molecular structure was authenticated by SCXRD. The spectral studies of the compound were recorded through NMR, FTIR and UV to ascertain structural parameters. The synthesized structure geometrical characteristics were optimized by DFT calculations. The computed structural characteristics of a molecule were well agreed with experimental studies. The compound molecular orbits were investigated through HOMO-LUMO analysis. The MEP analysis revealed that negative potential spreads around thiocyanate and carbonyl moieties. However, the positive potential appeared intensely covered around pyrazole moiety. The pharmacological analyses of compound were performed through in silico approach to realize drug properties. The molecular docking studies were executed against antibacterial target of Thymidylate kinase for synthesized compound. The docking results emphasized good binding behavior over the standard drug. The antibacterial behavior of the compound was screened against bacterial strains through MIC studies. The synthesized compound in vitro results exhibited notable antibacterial activity. (C) 2020 Elsevier B.V. All rights reserved.

Automated summary

A novel thiophene fused pyrazoline-thiocyanatoethanone compound was synthesized with good yield, and its molecular structure was validated by SCXRD. The compound's spectral characteristics, geometrical parameters, and pharmacological properties were comprehensively studied through NMR, FTIR, UV, DFT calculations, HOMO-LUMO analysis, and molecular docking. The compound exhibited notable antibacterial activity against various bacterial strains in vitro.