article · Journal of Biomolecular Structure and Dynamics
A new series of Schiff base and thiazolidin-4-one derivatives was synthesised using sonication and microwave-assisted methods, starting from sulfathiazole and benzaldehyde derivatives. These chemical compounds were structurally characterised and evaluated through laboratory and computational methods. When tested, the molecules demonstrated improved antimicrobial and antioxidant activities alongside lower toxicity when compared to standard reference drugs. In vivo tests showed low hemolytic effects, indicating safety levels comparable to standard drugs. Computational analyses aligned with biological results, identifying potential antibacterial, antiviral, and antitumor pharmacophore sites. Furthermore, molecular docking and dynamic simulations showed strong binding affinities and stable conformations with the target bacterial enzyme Erwinia chrysanthemi.
Bacterial resistance and drug toxicity remain persistent challenges in modern healthcare. Discovering novel compounds that balance high antimicrobial and antioxidant potency with low toxicity and minimal red blood cell damage is essential for the future development of safer, more effective therapeutics. These findings highlight promising molecular structures that could inspire future drug design programmes targeting difficult bacterial pathogens.
The findings could inform early-stage therapeutic development by pharmaceutical researchers seeking novel antibiotic or antioxidant drug leads. The compounds demonstrate low toxicity and strong target binding, yet this work remains at an early laboratory stage involving synthesis, computational modelling, and basic biological assays. Substantial further preclinical testing, formulation development, and clinical evaluation will be required before these derivatives could transition into real-world medicinal applications.
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In this work, Schiff bases and Thiazolidin-4-ones, were synthesized using Sonication and Microwave techniques, respectively. The Schiff base derivatives (3a–b) were synthesized via the reaction of Sulfathiazole (1) with benzaldehyde derivatives (2a–b), followed by the synthesis of 4-thiazoledinone (4a–b) derivatives by cyclizing the synthesized Schiff bases through thioglycholic acid. All the synthesized compounds were characterized by spectroscopic techniques such as FT IR, NMR and HRMS. The synthesized compounds were tested for their in vitro antimicrobial and antioxidant and in vivo cytotoxicity and hemolysis ability. The synthesized compounds displayed better antimicrobial and antioxidant activity and low toxicity in comparison to reference drugs and negative controls, respectively. The hemolysis test revealed the compounds exhibit lower hemolytic effects and hemolytic values are comparatively low and the safety of compounds is in comparison with standard drugs. Theoretical calculations were carried out by using the molecular operating environment (MOE) and Gaussian computing software and observations were in good agreement with the in vitro and in vivo biological activities. Petra/Osiris/Molinspiration (POM) results indicate the presence of three combined antibacterial, antiviral and antitumor pharmacophore sites. The molecular docking revealed the significant binding affinities and non-bonding interactions between the compounds and Erwinia Chrysanthemi (PDB ID: 1SHK). The molecular dynamics simulation under in silico physiological conditions revealed a stable conformation and binding pattern in a stimulating environment. HighlightsNew series of Thaiazolidin-4-one derivatives have been synthesized.Sonication and microwave techniques are used.Antimicrobial, Antioxidant, cytotoxicity, and hemolysis activities were observed for all synthesized compounds.Molecular Docking and DFT/POM analyses have been predicted.Communicated by Ramaswamy H. Sarma
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DOI: 10.1080/07391102.2023.2226713
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