Sökning: "pharmacophore model"

Visar resultat 1 - 5 av 9 avhandlingar innehållade orden pharmacophore model.

1. 1. Pharmacophore Refinement and Lead Optimization - A study of the benzodiazepine site of the GABAA receptors

   Författare :Erik Lager; Centrum för analys och syntes; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Organisk kemi; Organic chemistry; Naturvetenskap; Natural science; Quinolone; Flavone; Pharmacophore; GABA; Benzodiazepine;

   Sammanfattning : Structure activity relationship studies of synthetic flavone derivatives have been utilized to refine and evaluate a pharmacophore model of the benzodiazepine binding site of the GABAA receptors, originally developed by Zhang et al. (Drug Des. Discovery 1995, 12, 193-248). LÄS MER

3. 2. Natural Products as Leads for Pharmaceutically Active Compounds

   Författare :Pia Kahnberg; Centrum för analys och syntes; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; scaffold hopping; Catalyst; anxiety; benzodiazepine site; GABAA receptor; pharmacophore model; flavones; SAR; antifungal activity; Complex I; pterulone; Organic chemistry; Organisk kemi; Biochemical technology; Biokemisk teknik;

   Sammanfattning : In the search for new pharmaceutically active compounds, it is recognized that Nature produces structurally different compounds in a great variety. By having the compounds or extracts tested in defined systems, new drugs or more often leads (a compound that has an interesting but moderate activity) can be found. LÄS MER

4. 3. Selectivity of dopamine D1 and D2 receptor agonists – A combined computational approach

   Författare :Marcus Malo; Göteborgs universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; dopamine; agonists; GPCRs; pharmacophore modeling; protein structure modeling; agonist selectivity;

   Sammanfattning : Dopamine (DA) is an endogenous neurotransmitter acting in the central nervous system. DA plays a key role in many vital brain functions such as behavior, cognition, motor activity, learning, and reward. Dopamine receptors belong to the rhodopsin like family of G-protein coupled receptors (GPCRs). LÄS MER

5. 4. Computational Modeling of the AT2 Receptor and AT2 Receptor Ligands : Investigating Ligand Binding, Structure–Activity Relationships, and Receptor-Bound Models

   Författare :Christian Sköld; Anders Karlén; Anders Hallberg; Torbjörn Lundstedt; Tommy Liljefors; Uppsala universitet; []
   Nyckelord :Pharmaceutical chemistry; Angiotensin II; AT1; AT2; SAR; bioactive conformation; turn mimetic; peptidomimetic; DISCO; homology model; 3D-QSAR; CoMFA; Farmaceutisk kemi;

   Sammanfattning : Rational conversion of biologically active peptides to nonpeptide compounds with retained activity is an appealing approach in drug development. One important objective of the work presented in this thesis was to use computational modeling to aid in such a conversion of the peptide angiotensin II (Ang II, Asp-Arg-Val-Tyr-Ile-His-Pro-Phe). LÄS MER

7. 5. Computational Modelling of Structures and Ligands of CYP2C9

   Författare :Lovisa Afzelius; Collen Masimirembwa; Ismael Zamora; Anders Karlén; Marcel de Groot; Uppsala universitet; []
   Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Pharmaceutical chemistry; CYP2C9; 3D QSAR; GRID; CYP450; pharmacophore modelling; homology modelling; metabolism; competitive inhibitors; CPCA; molecular dynamics simulations; Farmaceutisk kemi; Pharmaceutical chemistry; Farmaceutisk kemi; Medicinal Chemistry; läkemedelskemi;

   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