title: Synthesis, molecular docking and antibacterial evaluation of new 1,4-naphthoquinone derivatives contains carbazole-6,11-dione moiety.
abstract: A new series of new 1,4-naphthoquinone derivatives containing carbazole-6,11-dione moiety, which has not been reported yet, has been synthesized from 1,4-naphthoquinone and 4-aminophenylsulfone involving a Michael addition, benzoylation, and Pd-catalyzed coupling. This set of compounds has been evaluated for in vitro antibacterial studies against different Gram-positive and Gram-negative bacteria, and most of the synthesized compounds exhibited good antibacterial activity and the minimum inhibitory concentrations (MICs) are compared with the standard drugs used. Compound 7 exhibited good antibacterial activity among all the molecules studied with the best MIC of 2.1 μg/mL against Bacillus subtilis. To understand the molecular interactions with targeted proteins, the molecular docking of all the synthesized compounds were carried out; between 14 molecules docked, compound 7 was the one with the best glide and E model score of -7.73 and -95.37, respectively. In all docked molecules, compound 5 exhibited least glide and E model score of -4.55 and -101.56, respectively. Figureᅟ
authors: Department of Chemistry, School of Science & Humanities, Karunya University, Coimbatore, 641114 India.
authors: P
authors: P
authors: Ravichandiran
authors: Department of Bioinformatics, School of Bio-technology & Health Sciences, Karunya University, Coimbatore, 641114 India.
authors: D
authors: D
authors: Premnath
authors: Department of Chemistry, School of Science & Humanities, Karunya University, Coimbatore, 641114 India.
authors: S
authors: S
authors: Vasanthkumar
keywords: 1,4-Naphthoquinone; Bacillus subtilis; Carbazole; Molecular docking; Water as solvent