title: 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.
authors: Department of Natural Products Chemistry, School of Chemistry, Madurai Kamaraj University, Madurai, 625021 Tamil Nadu India.
authors: Vanitha
authors: V
authors: Ramachandran
authors: Department of Zoology, Thiagarajar College, Madurai, 625009 Tamil Nadu India.
authors: Karthiga
authors: K
authors: Arumugasamy
authors: Computer Aided Drug Designing and Molecular Modeling Laboratory, Department of Bioinformatics, Alagappa University, Karaikudi, 630 003 Tamil Nadu India.
authors: Sanjeev Kumar
authors: SK
authors: Singh
authors: School of Chemical Engineering, Yeungnam University, Gyeongsan, 712-749 Republic of Korea.
authors: Naushad
authors: N
authors: Edayadulla
authors: Department of Natural Products Chemistry, School of Chemistry, Madurai Kamaraj University, Madurai, 625021 Tamil Nadu India.
authors: Penugonda
authors: P
authors: Ramesh
authors: Ingeniería en Energía, Universidad Politécnica de Aguascalientes, Calle Paseo San Gerardo No. 207. Fracc. San Gerardo, Aguascalientes, AGS Mexico 20342.
authors: Sathish-Kumar
authors: SK
authors: Kamaraj
keywords: Bioactivity; Grindstone chemistry; Molecular modeling; Ribosomal RNA