Vankomisin ve komplekslerinin in siliko konformasyonel analizi

Vancomycin is a glycopeptide antibiotic used in treatment of infections caused by Gram-positive bacteria. Vancomycin and other related glycopeptide antibiotics are clinically very important because they are the last line of defence against bacteria that have developed resistance to antibiotics. Early use of vancomycin was associated with a number of adverse effects, including infusion-related toxicities, nephrotoxicity, and possible ototoxicity. Due to these adverse effects new ways of introducing vancomycin to body has been an interest of researchers. In this study, it is aimed to perform the conformational analysis of vancomycin drug in different conditions. Effect of temperature, surrounding media, ionic state and number of molecule are studied in terms of radius of gyration. The statistical significance of these differences between compared states are investigated with t-test. Formation of hydrogen bonds with water molecules and arrangement of water molecules around amino and carboxy terminus of vancomycin are observed with pairwise radial distribution function analysis. As a novel method introducing vancomycin to body within levan biopolymer as a drug carrier is studied with molecular dynamics simulations. Vacuum conditions are used to simulate the encapsulation process. To observe the release mechanism encapsulated structures are simulated in aqueous media and MD is shown to be an appropriate method for these kinds of investigations.