75.72
-0.30
8h
96.46
8
352.37
405.41
3.52
8
0
0
A molecule likely to be developed as an orally active drug candidate should not show more than one violation of the
following four criteria: miLogP (octanol-water partition coefficient) ≤ 5, molecular weight ≤ 500, number of hydrogen
bond acceptors ≤ 10 and number of hydrogen bond donors ≤ 5 [39]. All the tested compounds except 8a and 8b followed
the criteria for orally active drug and therefore, these compounds may have a good potential for eventual development as
oral agents.
4.
Conclusion
In summary, we have synthesized new triazole based coumarin derivatives via click chemistry and evaluated for
biological activity. The synthesized compounds show promising antioxidant and antifungal activity as compared to the
respective standard drugs. Compound 8a shows potential antioxidant activity (IC50 = 15.20 µg/mL) when compared with
standard BHT. Compound 8d, 8e and 8f displayed significant antifungal activity as compared to the standard antifungal
drug miconazole. In addition to this, molecular docking study of these synthesized triazole derivatives have a high affinity
towards the active site of enzyme P450 cytochrome lanosterol 14α-demethylase which provides a strong platform for new
structure based design efforts. Furthermore, analysis of the ADME parameters for synthesized compounds shown good
drug like properties and can be developed as oral drug candidate. Thus, suggesting that compounds from present series 8a
(antioxidant activity), 8d, 8e and 8f (antifungal activity) can be further optimized and developed as a lead molecule.
Acknowledgments
The authors M.H.S. and D.D.S. are very much grateful to the Council of Scientific and Industrial Research (CSIR), New
Delhi for the award of senior research fellowship. Authors are also thankful to the Head, Department of Chemistry, Dr.
Babasaheb Ambedkar Marathwada University, for providing laboratory facility.
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