Synthesis, biological evaluation and molecular dynamics studies of 1,2,4-triazole clubbed Mannich bases.

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ID: 109835
2018
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Abstract
The present work highlightsthe synthesis of a newer biologically active Mannich bases contributing 4-((4-fluorobenzylidene)amino)-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol and various heterocyclic amines via N-Mannich reaction by the conventional method as well as microwave heating approach as a part of an environmentally benign synthetic protocol. All the synthesized compounds were characterized by spectral analysis and were screened for in vitro antimicrobial, antitubercular and antiprotozoal activity. The compound 4k was found to be most active respectively against S. aureus (MIC 12.5 μM) and C. albicans (MIC 100 μM). The derivative 4 g displayed potency against L.mexicana and T. cruzi with IC value 1.01 and 3.33 μM better than reference drug Miltefosina and Nifurtimox. The compound 4b displayed excellent potency against M. tuberculosis (MIC 6.25 μM) in the primary screening. The computational studies revealed for that Mannich derivative (4b) showed a high affinity toward the active site of enzyme which provides a strong platform for new structure-based design efforts. The Lipinski's parameters showed good drug-likeness properties and can be developed as an oral drug candidate.
Reference Key
patel2018synthesiscomputational Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Patel, Vatsal M;Patel, Navin B;Chan-Bacab, Manuel J;Rivera, Gildardo;
Journal Computational biology and chemistry
Year 2018
DOI
S1476-9271(18)30430-4
URL
Keywords
Antimicrobial Microwave molecular dynamics antitubercular mannich base antiprotozoal

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