Journal of Chemical and Pharmaceutical Research (ISSN : 0975-7384)

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Original Articles: 2011 Vol: 3 Issue: 2

Pyrimidinedione: Pharmacophore Optimization of Selective Thymidine Monophosphate Kinase inhibitors using Group QSAR Studies as Potential Antitubercular agents

Abstract

Tuberculosis (TB) is the second major cause of death from a single infectious agent among adults in developing countries, followed by HIV. The emergence of multi-drug resistant strains of Mycobacterium tuberculosis and revival of TB in the industrialized world due to HIV infections has rendered the quest for new drugs against TB a priority. In this work an effort is made to optimize the pharmacophore required for potent and selective inhibition of one essential enzyme of nucleotide metabolism, viz., thymidine monophosphate kinase (TMPKmt), by selecting reported series of TMPKmt inhibitors. A new Group-Based QSAR (G-QSAR) method which uses descriptors evaluated for the fragments of the molecules, generated using specific fragmentation rules for the selected dataset was carried out . G-QSAR was specifically done for knowing the structure activity relationship for carrying out variations in substitution at specific substitution sites. Also mathematical model for the prediction of activities of the new molecules was developed. G-QSAR studies were carried out using VLife Molecular Design Suite (V Life MDS) software.