Molecular docking and antimicrobial analyses of synthesized imidazole derivatives in solvent less condition, adjacent to human pathogenic bacterial strains

In this study, a new synthetic 1,2,3-triazole-containing disulfone compound was derived from dapsone. Its chemical structure was confirmed using microchemical and analytical data, and it was tested for its in vitro antibacterial potential. Six different pathogenic bacteria were selected. MICs values and ATP levels were determined. Further, toxicity performance was measured using MicroTox Analyzer. In addition, a molecular docking study was performed against two vital enzymes: DNA gyrase and Dihydropteroate synthase. The results of antibacterial abilities showed that the studied synthetic compound had a strong bactericidal effect against all tested bacterial strains, as Gram-negative species were more susceptible to the compound than Gram-positive species. Toxicity results showed that the compound is biocompatible and safe without toxic impact. The molecular docking of the compound showed interactions within the pocket of two enzymes, which are able to stabilize the compound and reveal its antimicrobial activity. Hence, from these results, this study recommends that the established compound could be an outstanding candidate for fighting a broad spectrum of pathogenic bacterial strains, and it might therefore be used for biomedical and pharmaceutical applications.

Download Full-text

Synthesis, Molecular Docking and Antimicrobial Activities of 5-(4-substituted-benzyl)-2-(furan/thiophen-2-ylmethylene hydrazono)thiazolidin-4-ones

Biointerface Research in Applied Chemistry ◽

10.33263/briac114.1243412446 ◽

2021 ◽

Vol 11 (4) ◽

pp. 12434-12446

Keyword(s):

Escherichia Coli ◽

Molecular Docking ◽

1H Nmr Spectroscopy ◽

Antimicrobial Properties ◽

Antimicrobial Activities ◽

Docking Studies ◽

Binding Affinities ◽

Bacterial Strains ◽

Effective Synthesis

In our present work, we reported an effective synthesis, molecular docking, and antimicrobial properties of novel 5-(4-substituted-benzyl)-2-(furan/thiophen-2-ylmethylene hydrazono) thiazolidin-4-ones (6a-g) and (7a-i). The structures of the synthesized compounds (6a-g) and (7a-i) were elucidated by 1H-NMR spectroscopy. The molecular docking studies were performed for all the synthesized compounds against GlcN-6P using AutoDock-tools-1.5.6 and recorded the extent of H-bonding and binding affinities. The preselected compounds via molecular docking were further tested for in vitro antimicrobial activity against five bacterial strains (Escherichia coli, Klebsiella pneumoniae, Acinetobacter baumannii, Pseudomonas aeruginosa, Staphylococcus aureus) and two fungal strains (Candida albicans and Cryptococcus neoformans). The antimicrobial findings exhibited that the compounds possessed significant antimicrobial potential.

Download Full-text

New Urea Derivatives as Potential Antimicrobial Agents: Synthesis, Biological Evaluation, and Molecular Docking Studies

Antibiotics ◽

10.3390/antibiotics8040178 ◽

2019 ◽

Vol 8 (4) ◽

pp. 178 ◽

Cited By ~ 7

Author(s):

Mahadev Patil ◽

Anurag Noonikara-Poyil ◽

Shrinivas D. Joshi ◽

Shivaputra A. Patil ◽

Siddappa A. Patil ◽

...

Keyword(s):

Molecular Docking ◽

Growth Inhibition ◽

Acinetobacter Baumannii ◽

Antimicrobial Agents ◽

Docking Studies ◽

Biological Evaluation ◽

Bacterial Strains ◽

Binding Interaction ◽

Urea Derivatives ◽

Molecular Docking Studies

A series of new urea derivatives, containing aryl moieties as potential antimicrobial agents, were designed, synthesized, and characterized by 1H NMR, 13C NMR, FT-IR, and LCMS spectral techniques. All newly synthesized compounds were screened in vitro against five bacterial strains (Escherichia coli, Klebsiella pneumoniae, Acinetobacter baumannii, Pseudomonas aeruginosa, and Staphylococcus aureus) and two fungal strains (Candida albicans and Cryptococcus neoformans). Variable levels of interaction were observed for these urea derivatives. However, and of major importance, many of these molecules exhibited promising growth inhibition against Acinetobacter baumannii. In particular, to our delight, the adamantyl urea adduct 3l demonstrated outstanding growth inhibition (94.5%) towards Acinetobacter baumannii. In light of this discovery, molecular docking studies were performed in order to elucidate the binding interaction mechanisms of the most active compounds, as reported herein.

Download Full-text