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Synthesis, Anti-inflammatory, Antimicrobial Potential and Molecular Docking Studies of 4,5-Disubstituted-1,2,4-Triazole Thioacetate Derivatives

[ Vol. 16 , Issue. 7 ]

Author(s):

Muhammad Nouman Arif, Humaira Nadeem*, Rehan Zafar Paracha, Arif-ullah Khan, Muhammad Imran and Fawad Ali   Pages 734 - 745 ( 12 )

Abstract:


Background: In the present study synthesis and biological assessment of nine new ethyl [(4,5-disubstituted- 4H-1,2,4-triazol-3-yl)sulfanyl]acetate derivatives 2(a-i) is performed.

Methods: The title compounds were characterized by their analytical and spectral data. All the synthesized compounds were screened for their in vivo anti-inflammatory activity using carrageenaninduced rat paw oedema method and in vitro antimicrobial activity. All the compounds exhibited good anti-inflammatory activity; especially compound 2h produced the maximum effect i.e., 62.5 % comparable to that of standard, diclofenac. The antimicrobial screening results indicated that some of the newly synthesized compounds showed good antibacterial activity, especially against Escherichia coli.

Results: All the synthesized thioacetate derivatives of triazoles were also studied for their interactions with the enzymes COX-I and COX-II, two important targets of inflammation pathway, through docking analysis. All the compounds showed good binding affinities with both the enzymes with a maximum value of -8.1 for 2e kcal/mol against COX-I.

Conclusion: Docking analysis predicted that our compounds reduce inflammation nonselectively by inhibiting both COX-I and COX-II of inflammatory pathway just like other nonselactive NSAIDS.

Keywords:

1, 2, 4-triazole thioacetate derivatives, biological evaluation, molecular docking, COX inhibitor, in vivo, in vitro, nonslactive NSAIDS

Affiliation:

Department of Pharmaceutical Chemistry, Riphah Institute of Pharmaceutical Sciences, Riphah International University, Islamabad, Department of Pharmaceutical Chemistry, Riphah Institute of Pharmaceutical Sciences, Riphah International University, Islamabad, Research Center for Modeling and Simulation, National University of Science and Technology, Islamabad, Department of Pharmacology, Riphah Institute of Pharmaceutical Sciences, Riphah International University, Islamabad, Department of Pharmaceutical Chemistry, Riphah Institute of Pharmaceutical Sciences, Riphah International University, Islamabad, Department of Pharmacology, Riphah Institute of Pharmaceutical Sciences, Riphah International University, Islamabad



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