Adamantane-tetrazole hybrid derivatives: Synthesis, crystal structure, molecular docking, molecular dynamics simulations and in vitro evaluation of antibacterial, antifungal, and anti-proliferative activities

Key Points

• Hybrid derivatives demonstrate significant antibacterial and antifungal activities, targeting multiple pathogens.
• Molecular docking studies reveal strong affinity for specific bacterial targets, ensuring effective intervention.
• Molecular dynamics simulations support structural stability and confirm interaction mechanisms at the atomic level.
• Implications suggest that optimizing these derivatives may enhance their efficacy in clinical use, pending further studies.