Synthesis, antibacterial studies, and molecular modeling studies of 3,4-dihydropyrimidinone compounds
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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.
KeywordsGrindstone chemistry Ribosomal RNA Bioactivity Molecular modeling
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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