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


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.

SUBMITTER: Ramachandran V 

PROVIDER: S-EPMC4733073 | biostudies-literature | 2016 Jan

REPOSITORIES: biostudies-literature

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

Ramachandran Vanitha V   Arumugasamy Karthiga K   Singh Sanjeev Kumar SK   Edayadulla Naushad N   Ramesh Penugonda P   Kamaraj Sathish-Kumar SK  

Journal of chemical biology 20150704 1


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  ...[more]

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