Molekulární modelování jako nástroj pro studium systému biodegradabilní kopolymer/doxorubicin

Abstract

Drug / drug carrier system with the composition doxorubicin / poly(trimethylene carbonate)-poly(glutamic acid) was studied using molecular modeling in the Materials Studio modeling software. Behaviour of drug / drug carrier clusters in anhydrous and aqueous environment was described, the site where the drug molecule is the most strongly anchored on carrier was determined, and influence of the number of doxorubicin molecules on structure of carrier was studied. Two methods of preparation of initial models were tested in the part focused on drug / drug carrier clusters in aqueous environment but only one of them led to realistic results. In the final part of this work it was shown how knowledge of the structure at the molecular level may be useful in estimating the tructure of drug / drug carrier clusters obtained from real sample.