Kvantitativní vztahy mezi strukturou a antimykobakteriální aktivitou vybraných potenciálních antituberkulotik

• Main Author: Doležal, Rafael
• Other Authors: Waisser, Karel
• Format: Doctoral Thesis
• Language: Czech
• Published: 2008
• Online Access: http://www.nusl.cz/ntk/nusl-294372

DOLEŽAL Rafael: Quantitative relationships between the structure and antimycobacterial activity of selected potential antituberculotics. Hradec Králové: Faculty of Pharmacy in Hradec Králové, Charles University in Prague, 2008, 274 pp. Ph.D. Thesis. The Ph.D. thesis deals with analysis of quantitative relationships between the structure and antimycobacterial activity (QSAR) of four structural classes of potential antituberculotics - derivatives of N-phenylcarbamic acid esters, derivatives of 1-phenyl-1H-tetrazole-5-thiol, derivatives of salicylamides and derivatives of salicylthioamides. In total, 600 computer models of different compounds were created. 204 of them, after conformational analysis in HyperChem 7.52 and geometric optimization with the B3LYP/6-31G* DFT method in Gaussian 03, provided data for calculation of several types of descriptors. Attention was turned especially to local, quantum-chemical descriptors of electronic properties, such as superdelocalizability, index of frontier electron density and Mulliken electric charge. The QSAR analyses are based on searching for statistically significant correlations between the antimycobacterial activities in vitro and a matrix of various descriptors by means of multiple linear regression (MLR) with the use of a selection algorithm, by the...