Design Synthesis and Spectral Characterization of Novel Morpholine ring fused with Substituted Pyrazoline Derivatives as Promising Anticancer, Antimicrobial Activity of in vitro and in silico studies

Abstract

A search for new anticancer agents has prompted the design and synthesis of new novel morpholine ring fused with substituted pyrazoline derivatives MCP 1-4 as potent anticancer agents. MCP compounds were synthesized and the compounds structures were elucidated using elemental analysis and spectroscopic techniques like FT-IR, 1H NMR and 13C NMR. MCP derivatives binding affinities values were predicted by Auto Dock version, which shows the MCP derivatives as good anticancer 1OQA protein and antimicrobial properties, bacterial protein 1UAG and 5KEE with good binding affinity values from -6.2 to -6.5 kcal/mole and -7.6 to -8.9 kcal/ mole respectively. Among the four MCP compounds, the compounds MCP-1,3 and 4 have the similar binding interaction values of 6.5 kcal/mole. The MCP derivatives have good virus inhibition activity and these compounds are docked with SARS COVID 19 CORONA virus protein 6LU7 to have the docking score values -7.4 to 7-7.6 kcal/ mole. In silico ADME predictions were carried for the synthesized MCP 1-4 derivatives by online tool Swissadme. MCP derivatives have the good log p value of <5. MCP derivatives were also evaluated by antimicrobial activity, the compound MCP-3 showed zone of inhibition values on all the sixteen bacterial cell lines. The compound MCP-3 was subjected to anticancer screening on MCF-7 cell line, the compound showed the good IC50 value.