Visar resultat 1 - 5 av 7 avhandlingar innehållade ordet 3D-QSAR.
Sammanfattning : A number of analogues of (Z)-5-decenyl acetate (1), a pheromone component of the turnip moth, Agrotis segetum, have been synthesised and tested by using single-cell electrophysiology, in order to investigate the relationships between structure and activity, and to elucidate the interactions between 1 and its receptor. Molecular mechanics and ab initio quantum mechanical calculations have been used to provide information on molecular properties, conformational energies and electrostatic potentials, which have been used in the interpretation of the observed activities. LÄS MER
Sammanfattning : CYP2C9 is one of our major drug metabolising enzymes and belongs to the cytochrome P450 (CYP) super family. The aim of this thesis was to gain an understanding of the quantitative structure–activity relationships (QSAR) of CYP2C9 substrates and inhibitors. LÄS MER
3. Improved CoMFA Modeling by Optimization of Settings : Toward the Design of Inhibitors of the HCV NS3 Protease
Sammanfattning : The hepatitis C virus (HCV), with a global prevalence of roughly 2%, is among the most serious diseases today. Among the more promising HCV targets is the NS3 protease, for which several drug candidates have entered clinical trials. LÄS MER
Sammanfattning : Ten years ago, the first protease inhibitor targeting the human immunodeficiency virus (HIV) was approved for clinical use. Highly active antiretroviral therapy (HAART), which combined protease and reverse transcriptase inhibitors, quickly became the standard therapy for treating patients infected with HIV and Acquired Immune Deficiency Syndrome (AIDS). LÄS MER
Sammanfattning : Human Immunodeficiency Virus (HIV) is the causative agent of the pandemic disease Acquired Immune Deficiency Syndrome (AIDS). HIV acts to disrupt the immune system which makes the body susceptible to opportunistic infections. Untreated, AIDS is generally fatal. LÄS MER