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Regulation of matrix metalloproteinase activity in health and disease
Knowledge about regulation of MMP activity is essential for understanding various physiological processes and pathogenesis of diseases, as well as for the development of new MMP targeting drugs. Expand
Molecular recognition of docosahexaenoic acid by peroxisome proliferator-activated receptors and retinoid-X receptor alpha.
Computational docking, molecular dynamics simulation, and several scoring programs indicated that DHA binds to PPARs and the retinoid-X receptor alpha with high affinity, and that different PP ARs exhibited different structural effects on the first four carbons atoms of DHA. Expand
Molecular Mechanism of Citalopram and Cocaine Interactions with Neurotransmitter Transporters
3-dimensional molecular models of SERT, DAT and NET were used to simulate the molecular interaction mechanisms of the SSRI, S-citalopram, its less potent enantiomer, R-cITALopram and of cocaine with the transporters. Expand
The Thermolysin Family (M4) of Enzymes: Therapeutic and Biotechnological Potential
Evaluated enzymes of the thermolysin family have an innovative potential for biotechnological applications and are implicated as virulence factors of the microorganisms that produce them and are therefore potential drug targets. Expand
Homology Modeling of Human γ-Butyric Acid Transporters and the Binding of Pro-Drugs 5-Aminolevulinic Acid and Methyl Aminolevulinic Acid Used in Photodynamic Therapy
Photodynamic therapy (PDT) is a safe and effective method currently used in the treatment of skin cancer. In ALA-based PDT, 5-aminolevulinic acid (ALA), or ALA esters, are used as pro-drugs to induceExpand
Substrate binding and translocation of the serotonin transporter studied by docking and molecular dynamics simulations
It is suggested that the formation and breakage of ionic interactions with amino acids in transmembrane helices 6 and 8 and intracellular loop 1 may be of importance for substrate translocation. Expand
Molecular dynamics of serotonin and ritanserin interacting with the 5-HT2 receptor.
A three-dimensional model of the serotonin (5-hydroxytrytamine;5-HT) 5-HT2 receptor was constructed from the amino acid sequence by molecular graphics techniques, molecular mechanics energy calculations and molecular dynamics simulations, suggesting that positively charged ligands are attracted to the receptor by electrostatic forces. Expand
Structures and Models of Transporter Proteins
High-resolution three-dimensional structures have now been reported from X-ray crystallographic studies of six different transporters, including two ATP-binding cassette (ABC) transporter, which demonstrate the large flexibility of transporter proteins and that substantial movements take place during the substrate translocation process, which to a certain extent may distinguish active carriers from channel proteins. Expand
Discovery of potent thermolysin inhibitors using structure based virtual screening and binding assays.
Kinetic studies showed that, except for NSC285166 (oxyquinoline), the compounds are competitive thermolysin inhibitors. Expand
Comparative molecular dynamics of mesophilic and psychrophilic protein homologues studied by 1.2 ns simulations.
The apparent higher flexibility and deformability of the active site of anionic salmon trypsin may lower the activation energy for ligand binding and for catalysis, and might be a reason for the increased binding affinity and catalytic efficiency compared to cationic bovinetrypsin. Expand