Molecular-scale insights into confined clindamycin in nanoscale pores of mesoporous silica

Clindamycin is an antibiotic used to treat a variety of bacterial infections. The sustained release of clindamycin from the drug carrier is an important strategy to prolong the effective antibacterial duration. In this work, the microstructure and dynamics of clindamycin confined into the nanopores of mesopore silica with different pore sizes were studied using molecular dynamics simulation. It is found that there is a layering behavior for clindamycin distribution as a function of distance from the pore surface to the pore center with preferred location near the surface of the nanopore. The radial distribution function between carbonyl oxygen and the silanol groups shows the highest intensity of the first peak with the preferred orientation of carbonyl oxygen pointing toward the pore surface, which suggests the strong interaction between the carbonyl oxygen and the silanol groups on the pore surface. The higher local diffusion coefficients for the clindamycin molecules near the pore surface can be found. In addition, the presence of water can lead to the shift of clindamycin distribution away from the surface and promote the local diffusion of clindamycin near the pore surface. The information in this work will provide the microscopic understanding for the design of the drug carriers for the controlled release of clindamycin.