Journal: Journal of Pharmacy Research

Article Id: JPRS-PC-000075
Title: In silico screening of 3,4 dihydropyrimidones as focal adhesion tyrosine kinase inhibitors
Category: Pharmaceutical Chemistry
Section: Research Article
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    Credible role  in metastasis and over expression in invasive tumors made Focal adhesions tyrosine kinase  [FAK] a target for the development of anticancer drugs. Cancers of the thyroid, prostate, cervix, colon, rectum, oral epithelium and ovary have shown increased in FAK levels. In search for new drugs structure-based design is an important technique applied currently in order to speed  up the lead finding and optimization In this study, Molecular modeling and docking analysis were used to predict and understand interactions between Focal Adhesion Kinase and twenty four compounds of 3,4 dihydropyrimidones. 3BZ3 atomic coordinates of Focal Adhesion Kinase was retrieved from protein data bank (PDB). All ligands were drawn by software chemsketch . Molegro virtual docker program that predicted interactions in terms of Dock score. The approach is applicable in engineering 3D structures of enzymatic models, and studying interactions of active site residues with ligands show that the three compounds: it is concluded that that 5-(1H-benzimidazol-2-yl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydropyrimidine-2(1H)-one, 5-(1H-benzimidazol-2-yl)-4-(4-hydroxyphenyl)-6-methyl-3,4-dihydropyrimidin-2(1H)-one and 5-(1H-benzimidazol-2-yl)-4-(1H-indol-3-yl)-6-methyl-3,4-dihydropyrimidin-2(1H)-thione could be a potent anticancer target molecule against Focal adhesions tyrosine kinase which may be worth for further clinical trials.

    Cite this article as: Gopinathan Narasimhan,Chitra Krishnan,In silico screening of 3,4 dihydropyrimidones as focal adhesion tyrosine kinase inhibitors,Journal of Pharmacy Research 2015,9(1),15-20.

     

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    Author(s) Name:

    Gopinathan Narasimhan* , Chitra Krishnan

    Affiliation(s) Name:

    Department of Pharmaceutical Chemistry, Faculty of Pharmacy Sri Ramachandra University, porur, Chennai-116, Tamilnadu, India.

     

    *Corresponding author.
    N. Gopinathan
    Assistant professor,
    Department of Pharmaceutical Chemistry,
    Faculty of pharmacy,
    Sri Ramachandra University,
    porur, Chennai-116, Tamilnadu, India.

    E-mail: gopipharmacist@rediffmail.com


    Received on:20-11-2014; Revised on: 18-12-2014; Accepted on:12-01-2014

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    Author:

    Gopinathan Narasimhan* , Chitra Krishnan

    Title:In silico screening of 3,4 dihydropyrimidones as focal adhesion tyrosine kinase inhibitors
    Journal:Journal of Pharmacy Research
    Vol(issue):9 (January )
    Year:2015
    Page No: (15-20)
  • Experimental Methods Keywords

    Methodology:Molecular Docking study
    Research Materials:3,4 dihydropyrimidones

Keywords

Anti-cancer Focal adhesions tyrosine kinase  Molecular docking Interactions Molegro virtual docker.

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