IDENTIFICATION OF NOVEL INHIBITORS AGAINST POTENTIAL TARGETS OF CAMPYLOBACTER JEJUNI
Journal Title: International Journal of Pharmacy and Pharmaceutical Sciences - Year 2016, Vol 8, Issue 2
Abstract
Objective: The aim of the present study is the structure identification of UDP-N-acetyl muramate dehydrogenase and 4-hydroxy-3-methylbut-2-enyl diphosphate reductase for Campylobacter jejuni and designing their inhibitors using docking and simulation studies.Methods: Uniprot, BLAST P, Discovery Studio, Verify 3D and Maestro Schrödinger suit have been used for structure identification, validation and docking studies.Results: The structures of UDP-N-acetylmuramic dehydrogenase and 4-hydroxy-3-methylbut-2-enyl diphosphate reductase were predicted and validated generating 87.80% and 85.82% score respectively. For 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, HTVS resulted in 5801 compounds while SP and XP resulted in 5781 ligands. For UDP-N-acetylmuramate dehydrogenase, HTVS resulted in 5474 compounds whereas SP and XP resulted in 5359 ligands.Conclusion: The structures of UDP-N-acetylmuramate dehydrogenase and 4-hydroxy-3-methylbut-2-enyl diphosphate reductase were detected and verified. The list of top 10 inhibitors was acquired that can be considered as putative and potential drug targets.Keywords: Campylobacter jejuni, Structure prediction, Active site, Docking, Inhibitor.Â
Authors and Affiliations
Anukriti Verma, Bhawna Rathi, Shivani Sharda
Keywords
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