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Computational Insights into Thiazole Derivatives as Dual Antifungal and Antibacterial Agents: Docking Studies on Key Cellular Targets

  • Unique Paper ID: 166145
  • Volume: 11
  • Issue: 2
  • PageNo: 501-509
  • Abstract:
  • The study explores the molecular docking of thiazole derivatives to assess their potential as antifungal and antibacterial agents. Using computational methods, the researchers modeled the interaction of various thiazole derivatives with key bacterial and fungal enzymes. The results showed strong binding affinities with target microbial proteins, suggesting their efficacy as antimicrobial agents. These findings could help develop novel treatments for resistant bacterial and fungal infections by synthesizing and in vitro testing thiazole-based compounds. The ongoing threat of fungal and bacterial infections necessitates the development of novel antimicrobial agents. The methodology employed computational techniques, specifically molecular docking simulations using AutoDock Vina software. The thiazole derivative was chosen based on its structural features and preliminary antimicrobial activity data. The compound's three-dimensional structure was optimized and prepared for docking studies, using multiple crystal structures of key enzymes crucial for fungal and bacterial viability as receptor models. In silico docking experiments were conducted to evaluate the binding affinity and mode of interaction between the thiazole derivative and its respective enzyme target. The computational analysis provided insights into the structural features of the thiazole derivative that contribute to its antimicrobial efficacy, with specific functional groups and molecular motifs identified as critical for enhancing binding affinity and specificity to the target enzymes. The thiazole derivative exhibited comparable or superior binding affinities to existing antifungal and antibacterial drugs, highlighting its potential as a lead candidate for further development.
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Cite This Article

  • ISSN: 2349-6002
  • Volume: 11
  • Issue: 2
  • PageNo: 501-509

Computational Insights into Thiazole Derivatives as Dual Antifungal and Antibacterial Agents: Docking Studies on Key Cellular Targets

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