Synthesis, anti-tubercular evaluation and molecular docking studies of Nitrogen-rich piperazine-pyrimidine-pyrazole Hybrid Motifs

Vavaiya, B.; Patel, S.; Pansuriya, V.; Marvaniya, V.; Patel, P.

Growing Science » Current Chemistry Letters » Synthesis, anti-tubercular evaluation and molecular docking studies of Nitrogen-rich piperazine-pyrimidine-pyrazole Hybrid Motifs

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Current Chemistry Letters

ISSN 1927-730x (Online) - ISSN 1927-7296 (Print) Quarterly Publication Volume 11 Issue 1 pp. 95-104 , 2022

Synthesis, anti-tubercular evaluation and molecular docking studies of Nitrogen-rich piperazine-pyrimidine-pyrazole Hybrid Motifs Pages 95-104 Download PDF

Authors: Bhavinkumar Vavaiya, Shivani Patel, Vrajlal Pansuriya, Vanita Marvaniya, Popatbhai Patel

DOI: 10.5267/j.ccl.2021.9.001

Keywords: Pyrimidine, Pyrazole, Piperazine, Molecular Docking, Antitubercular Activity

Abstract: A convenient and efficient synthesis of a series of ethyl-1-(6-(4-substitutedacetylatedpiperazin-1-yl)pyrimidin-4-yl)-5-amino-1H-pyrazole-4-carboxylate (8a-8j) has been developed by five steps which include activation of a methylene group, hydrazinolysis, cyclisation and chloro-amine coupling reactions. Moreover, our proposed mechanism was confirmed in this study demonstrating that ethyl 5-amino-1-(6-chloropyrimidin-4-yl)-1H-pyrazole-4-carboxylate is the key intermediate to fulfill the desired outcomes. In silico and in vitro studies were carried out to identify the active agents among the developed adducts against mycobacterium tuberculosis (PDB ID:4TRO). Compound 8a (Docking Score: -26.81 and MIC: 1.6 ug/mL) was found to be the most potent among the synthesized molecules. All the synthesized compounds showed acceptable drug-like properties which make them suitable for further lead modification using in silico design approaches.

How to cite this paper

 Vavaiya, B., Patel, S., Pansuriya, V., Marvaniya, V & Patel, P. (2022). Synthesis, anti-tubercular evaluation and molecular docking studies of Nitrogen-rich piperazine-pyrimidine-pyrazole Hybrid Motifs.Current Chemistry Letters, 11(1), 95-104.

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