Gatifloxacin

A mol. salt combined with the fluoroquinolone antibacterial gatifloxacin (GAT) and the sulfonamides antibacterial sulfamerazine (SMZ) is designed and synthesized successfully, which is the first report of the dual-drug cocrystn. of gatifloxacin.The precise structure of the acquired mol. salt GAT-SMZ has been characterized via single crystal X-ray diffraction and other techniques.Single crystal diffraction anal. displays that due to the transfer of protons from SMZ to GAT, the mol. salt of GAT-SMZ is formed, and the supramol. network is dominated by charge-assisted one-dimensional hydrogen bond chain and two-dimensional accumulation layer in the crystal.Such structural feature endows mol. salt with superior physicochem. properties, including enhanced solubility and permeability.More importantly, the superior pharmaceutical performances of the dual-drug salt resulted in enhanced antibacterial activity against the tested strains.These observations are strongly supported by theor. studies based on Hirshfeld surface and mol. docking analyses.Thus, this contribution not only highlights the validity of combining theory with experiment to drive the problem of physicochem. properties of drugs through co-crystallization methods, but also fills in the previous studies gatifloxacin dual-drug salt synergistic antibacterial research blank.

To improve the physicochem. characteristics of gatifloxacin (GAT) and refine its antibacterial efficacy, a novel crystalline mol. complex combining GAT with salicylic acid (SAL), namely GAT-SAL has been successfully synthesized.Precise salt structure revealed by single crystal X-ray diffraction displayed that the entry of SAL into the GAT lattice destroyed the zwitterionic structure of GAT itself, resulting in the formation of a tetramer structure between GAT and SLA mols., thus laying a foundation for improving the physicochem. properties of GAT.The pharmaceutical research indicated that the mol. salt exhibited concurrent enhancements in both solubility and permeability surpassing the parent drug gatifloxacin.Notably, the refined physicochem. attributes bestow GAT-SAL with heightened in vitro antibacterial potency, showing larger inhibition rings and smaller MIC values.These observations can be supported by theor. studies involving theor. research based on d. functional theory (DFT) , Hirshfeld surfaces and mol. docking.The present contribution emphasizes the effectiveness of combining theory and experiment to solve the GAT problem by means of the cocrystn. approach, thus providing the new idea for the rapid screening of novel antimicrobial agents.