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Synthesis, antibacterial studies, and molecular modeling studies of 3,4-dihydropyrimidinone compounds

  • Original Article
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Journal of Chemical Biology

Abstract

The syntheses of dihydropyrimidinones (DHPMs) using solvent-free grindstone chemistry method. All the synthesized compounds exhibited significant activity against pathogenic bacteria. The current effort has been developed to obtain new DHPM derivatives that focus on the bacterial ribosomal A site RNA as a drug target. Molecular docking simulation analysis was applied to confirm the target specificity of DHPMs. The crystal structure of bacterial 16S rRNA and human 40S rRNA was taken as receptors for docking. Finally, the docking score, binding site interaction analysis revealed that DHPMs exhibit more specificity towards 16S rRNA than known antibiotic amikacin. Accordingly, targeting the bacterial ribosomal A site RNA with potential drug leads promises to overcome the bacterial drug resistance. Even though, anti-neoplastic activities of DHPMs were also predicted through prediction of activity spectra for substances (PASS) tool. Further, the results establish that the DHPMs can serve as perfect leads against bacterial drug resistance.

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Acknowledgments

The author SKS thank the Department of Science and Technology (DST) for Fast Track grant (SR/FT/CS-66/2010) and the Department of Biotechnology (DBT), New Delhi, BT/502/NE/TBP/ 2013. One of the authors, SKK, thanks the Conacyt and SEP of Mexican Govt.

Conflict of interest

The authors declare that they have no competing interests.

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Authors and Affiliations

  1. Department of Natural Products Chemistry, School of Chemistry, Madurai Kamaraj University, Madurai, 625021, Tamil Nadu, India

    Vanitha Ramachandran & Penugonda Ramesh

  2. Department of Zoology, Thiagarajar College, Madurai, 625009, Tamil Nadu, India

    Karthiga Arumugasamy

  3. Computer Aided Drug Designing and Molecular Modeling Laboratory, Department of Bioinformatics, Alagappa University, Karaikudi, 630 003, Tamil Nadu, India

    Sanjeev Kumar Singh

  4. School of Chemical Engineering, Yeungnam University, Gyeongsan, 712-749, Republic of Korea

    Naushad Edayadulla

  5. Ingeniería en Energía, Universidad Politécnica de Aguascalientes, Calle Paseo San Gerardo No. 207. Fracc. San Gerardo, Aguascalientes, AGS, Mexico, 20342

    Sathish-Kumar Kamaraj

Authors
  1. Vanitha Ramachandran
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  2. Karthiga Arumugasamy
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  3. Sanjeev Kumar Singh
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  4. Naushad Edayadulla
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  5. Penugonda Ramesh
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  6. Sathish-Kumar Kamaraj
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Corresponding authors

Correspondence to Sanjeev Kumar Singh or Sathish-Kumar Kamaraj.

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Ramachandran, V., Arumugasamy, K., Singh, S.K. et al. Synthesis, antibacterial studies, and molecular modeling studies of 3,4-dihydropyrimidinone compounds. J Chem Biol 9, 31–40 (2016). https://doi.org/10.1007/s12154-015-0142-4

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  • DOI: https://doi.org/10.1007/s12154-015-0142-4

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