Synthesis, in-silicoantiviral screening and in-vitroantibacterial screening of a novel chalcone derivatives

Autor: Uniyal, Akshat, Thakur, Bandana Kumari, Singh, Seema, Gairolla, Jitender, Anthwal, Amit
Zdroj: Journal of the Indian Chemical Society; July 2023, Vol. 100 Issue: 7
Abstrakt: A new series of novel chalcones was synthesized and subjected to screening of theoretical molecular and biological properties. For evaluating the theoretical molecular properties of these molecules Molinspiration and Osiris software were used. It was concluded from data that the majority of molecules exhibited theoretical molecular and biological properties similar to that of standard drugs. Role of Hemagglutinin is vital during the attack of virus on cells so Hemagglutinin inhibitors may act as potent antiviral agents. Considering this fact in-silicostudies were performed using the SwissDock screening engine on Hemagglutinin target PDB code 1HGH. Hemagglutinin inhibition potential in terms of binding affinity was expressed as ΔG values ranging from −8.71 kcal/mol to −7.39 kcal/mol. Compound IIImshowed maximum binding affinity with ΔG value −8.71 kcal/mol followed by compound IIIjΔG value −8.31 kcal/mol. It's prudent from ΔG values that compounds may act as potent antiviral agents. Compounds were also screened for in-vitroantibacterial activity against five pathogenic strains. Most of the compounds exhibited low to moderate activity against strains under study. Compound IIIndemonstrated good activity against four pathogenic strains with highest zone of inhibition of 16 mm against K. pneumoniaeand S. typhi.
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