摘要To investigate the feasibility and safety of alginate fibers loaded with chlorhexidine gluconate ( CHG) for biomedical applications, vitro cytotoxic test and drug release pattern were studied. Discovery Studio ( DS) , a computer aided software, was utilized to briefly investigate the energy state and solvation at the molecular level. Alginate fiber loaded with CHG presented different drug release patterns in PBS and A solution. Cytotoxicity results indicated that CHG-loaded alginate fibers can promote the growth of L-929 mouse fibroblast cells with better biocompatibility. Through the simulation, the lowest energy conformation of three representative molecular bond regions was optimized with stronger stability. As the torsional energy increased, the bond energy of the target regions decreased. Besides, the transition energy of the target regions was greatly reduced by solvation. In a word, alginate fibers loaded with CHG expressed better biocompatibility and drug sustained-release ability, which indicates that CHG-loaded alginate fibers has a broad application prospect in medical dressing.