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Molecular Docking and 3D-QSAR Based Design of Novel Imidazopyridinone Derivatives as Pseudomonas Aeruginosa Thymidylate Kinase Inhibitors

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1TitleTitle of DocumentMolecular Docking and 3D-QSAR Based Design of Novel Imidazopyridinone Derivatives as Pseudomonas Aeruginosa Thymidylate Kinase Inhibitors
2CreatorAuthor's name, affiliation, country S. VIKRAM KUMAR GOUD, P. SAI KIRAN REDDY, S. SREE KANTH and M. VIJJULATHA
Molecular Modeling and Medicinal Chemistry Group, Department of Chemistry, Nizam College, Osmania University, Basheerbagh, Hyderabad-500 001, India
3SubjectDicipline(s) Chemical Science
3SubjectKeywords Thymidylate kinase, Thymidine triphosphate, Thymidine mimetics, Molecular docking, Comparative molecular field analysis, Comparative similarity indices analysis
4DescriptionAbstract Thymidylate kinase (TMK) is a potential chemotherapeutic target since it is directly involved in the synthesis of deoxythymidine 5’-triphosphate an essential component in DNA replication. Inhibiting the function of TMK blocks DNA synthesis in replicating organisms. We report 3D-QSAR analysis on a series of thymidine mimetics exhibiting potent inhibitory activity against TMK. Molecular docking, Comparative molecular field analysis (CoMFA) and comparative similarity indices analysis (CoMSIA) were carried out to determine the requisite 3D structural features required for potent thymidylate kinase inhibitory activity. The molecules were divided into training set and test set, a PLS analysis was performed and QSAR models were generated. The model showed good statistical reliability which is evident from the q2loo, r2ncv and r2pred. The models were graphically interpreted using CoMFA and CoMSIA contour maps. The results obtained from this study were used for rational design of potent inhibitors against thymidylate kinase.
5PublishersOrganizing agency, location WWW Publications, India
6Contributor Sponsor(s) -
7DateDate (YYYY-MM-DD) -
8TypeStatus & genre Peer-reviewed Article
8TypeType
9FormateFile Formate PDF
10IdentifierUniform Resource Identifier Click Here
10IdentifierDigital Object Identifier
11SourceJournal/conference title; vol., no. (Year)Chemical Science Transactions, Volume  3 , Number  (2), (2014)
12LanuguageEnglish=en en
13RelationSupp.files
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Chemical Science Transactions | Chem Sci Trans | CST | Online Chemistry Journal | Open Access
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