In Silico Guided Synthesis and Biological Evaluation of s-Triazine Derivatives as Potential Antibacterial Agents

The 1, 3, 5 symmetric triazine ring is widely explored in drug design and discovery due to its broad pharmacological activities and structural versatility. The present study focuses on the development of novel triazine derivatives with potential antibacterial properties.

A library of molecules was designed, and the molecules were screened using molecular docking, and the top 8 lead-like candidates were selected for synthesis. Selected molecules were synthesized using a microwave-assisted synthetic procedure and characterized using various analytical techniques, followed by evaluation of antimicrobial activity against E. coli and S. aureus.

Binding energies ranged from -36 to -137 kcal/mol for 2W9G and -61 to -111 kcal/mol for 6CXK. In the antimicrobial evaluation, compound 3d-4 exhibited the best result against S. aureus, whereas molecules 3a-2 and 3a-3 demonstrated the highest activity against E. coli, indicating strong target affinity.

It was found that the synthesized molecules exhibited comparable but lower antibacterial activity compared to the standard chloramphenicol. It was also noticed that the antibacterial activity of the synthesized compounds nearly aligns with the score found in the molecular docking study.

The synthesized triazine derivatives showed notable antimicrobial activity, indicating their potential as a lead compound which can be further redesigned to increase their activity.