In Silico (3D-QSAR) Design, Study, Synthesis and Anti-tubercular Evaluation of Pyrazolo-Pyrimidine Derivatives

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Author(s): Pratiksha Chhatbar, Kaushik Pambhar, Vijay Khedkar, Anamik Shah, Ranjan Khunt*.

Journal Name: Anti-Infective Agents

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Abstract:

Background: The presence of pyridine-like nitrogen-containing loan pair of an electron in pyrazole and pyrimidine enhanced the binding effect with receptors and act as anti-tubercular agents.

Objective: The main goal of this research paper to design a hybrid molecule which may increase their anti-tubercular properties.

Methods: The key scaffold pyrazole aldehyde was prepared by Vilsmeier-Haack formylation reaction of hydrazones which was followed by cyclo condensation with various substituted aryl ketone furnished chalcone derivatives. 2-amino or hydroxyl pyrimidine derivatives were synthesized by condensation of chalcone with guanidine hydrochloride and urea respectively. All the newly synthesized compounds were screened for their antitubercular activity against Mycobacterium abscessus, Mycobacterium avium and Mycobacterium tuberculosis H37Rv.

Results: The presence of polar group such as –OH or fluorine atom at 4th position of aromatic ring is increase the potency against M-tuberculosis.

Conclusion: The presence of alkoxy group is decreasing the intracellular activity as compare to simple phenyl ring substitution at pyrimidine nucleolus. Introduction of pyrimidine ring system increase the potency of compound as compared to α-β unsaturated keto compounds.

Keywords: 3D QSAR, Hybrid molecules, Pyrazolo-pyrimidine, Anti-tubercular agent

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(E-pub Ahead of Print)
DOI: 10.2174/2211352517666190225143923

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