A comprehensive study on the pharmacological potential of dibenzoxepine scaffolds

Abstract:

In the present work, molecular docking evaluation were conducted against a range of biologically significant targets to investigate the multitarget pharmacological potential of dibenzoxepine derivatives using the autodock software. Antibacterial activity was assessed using bacterial enzyme structures, including Staphylococcus aureus Gyrase B (PDB ID: 3G75, 2XCQ, 2P6F), and the DNA gyrase catalytic core (PDB ID: 2XCQ). Antifungal potential was examined through interactions with key fungal proteins such as Saccharomyces cerevisiae N-myristoyltransferase (2P6F). The docking analyses revealed strong binding affinities across all evaluated targets, suggesting that the dibenzoxepine scaffold exhibits a promising multitarget interaction profile that may account for its diverse pharmacological properties. Significant interactions with bacterial and fungal enzymes support its potential antimicrobial efficacy, while notable affinity for neurotransmitter transporters implies possible modulation of central nervous system pathways related to antidepressant effects. Overall, these findings provide meaningful structural insights that could guide the rational design and development of dibenzoxepine-based multifunctional therapeutic agents