DESIGN AND SYNTHESIS OF NOVEL PYRIMIDINE ANALOGS AS ANTI-TUBERCULAR AGENTS TARGETING THYMIDINE KINASE DOMAIN
Keywords:Pyrimidines, Molecular docking, Thymidine kinase, Antitubercular activity
The inhibition of the enzyme TMP kinase (TMPKmt), is hypothesized as a significant therapy for tuberculosis. A series of designed pyrimidines were synthesized to inhibit the enzyme TMPKmt and evaluated for their enzyme-ligand interactions, antitubercular, physiochemical and ADMET properties. The pyrimidines were synthesized from chalcones and guanidine as the cyclizing agent. The molecular interactions were studied by Autodock 4.0 and physicochemical, druglikeness and ADMET properties were analysed by Molinspiration, Chemsketch program and admetSAR prediction tools. The confirmation of the synthesized titled compound’s structures was by spectral analysis. Also, they were screened for their antitubercular activity. In silico studies reports that their physicochemical, ADMET and druglikeness properties were found to be in standard limit, which infers that, these compounds may not have problems with oral bioavailability. Molecular docking studies showed that the pyrimidines have better enzyme inhibitory activity onTMPKmt.
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Copyright (c) 2021 Jainey P. James, Jane B Mathew, Bhat K. Ishwar, Pankaj Kumar, T.C Aiswarya
This work is licensed under a Creative Commons Attribution-NoDerivatives 4.0 International License.
Online Published 2021-10-01