SYNTHESIS, IN-SILICO STUDIES, OF NEW SUBSTITUTED PYRAZOLONE BASED HYDRAZONE DERIVATIVES AND THEIR BIOLOGICAL ACTIVITIES
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M Abrar Alam, M M Alam, M S Zaman, Shah Alam Khan, Mymoona Akhter
Volume : 2
Issue : 2
Online ISSN : 2394-2797
Print ISSN : 2394-2789
Article First Page : 65
Article End Page : 73
In silico studies have been helpful in identifying the potential lead molecules with reduced cost.
The title compounds were synthesized successfully by the reported method and the structures were confirmed on the basis of results of different spectral data. The in silico studies were carried out to find the possibility of the proposed activity using different software’s. Molinspiration, Osiris property explorer and PASS cheminformatics software’s were used to calculate bioactivity score, molecular and pharmacokinetic properties of compounds. Biological activity (anti-inflammatory and analgesic) was carried out by reported methods. Antimicrobial activity was determined by serial dilution method. The title compounds were tested for anti-inflammatory, analgesic, ulcerogenic and lipid peroxidation actions. A good correlation was found between the in silico activity predication and observed activity. Compound 3b and 3g were found to have all the favorable properties to be a potential lead. This was also supported by in vivo studies where in compound 3b (% inhibition 69.56) was found to be more potent than the standard drug indomethacin (% inhibition 66.24) in exhibiting anti-inflammatory activity and equipotent in analgesic activity with good gastrointestinal tolerance. In antimicrobial activity, compound 3b was also found to be the most active with minimum inhibitory concentration (MIC) of 6.25 μg/mL against S. aureus, E. coli and 12.5 μg/mL against P. aeruginosa.
Keywords: In silico studies, Anti-inflammatory, Analgesic, Pyrazolones, and Antibacterial