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Full-Text Articles in Biochemistry, Biophysics, and Structural Biology
Structural Characterization And Selective Drug Targeting Of Higher-Order Dna G-Quadruplex Systems., Robert Chandos Monsen
Structural Characterization And Selective Drug Targeting Of Higher-Order Dna G-Quadruplex Systems., Robert Chandos Monsen
Electronic Theses and Dissertations
There is now substantial evidence that guanine-rich regions of DNA form non-B DNA structures known as G-quadruplexes in cells. G-quadruplexes (G4s) are tetraplex DNA structures that form amid four runs of guanines which are stabilized via Hoogsteen hydrogen bonding to form stacked tetrads. DNA G4s have roles in key genomic functions such as regulating gene expression, replication, and telomere homeostasis. Because of their apparent role in disease, G4s are now viewed as important molecular targets for anticancer therapeutics. To date, the structures of many important G4 systems have been solved by NMR or X-ray crystallographic techniques. Small molecules developed to …
Structure And Thermodynamics Of Polyglutamine Peptides And Amyloid Fibrils Via Metadynamics And Molecular Dynamics Simulations, Riley Workman
Structure And Thermodynamics Of Polyglutamine Peptides And Amyloid Fibrils Via Metadynamics And Molecular Dynamics Simulations, Riley Workman
Electronic Theses and Dissertations
Aggregation of polyglutamine (polyQ)-rich polypeptides in neurons is a marker for nine neurodegenerative diseases. The molecular process responsible for the formation of polyQ fibrils is not well understood and represents a growing area of study. To enable development of treatments that could interfere with aggregation of polyQ peptides, it is crucial to understand the molecular mechanisms by which polyQ peptides aggregate into fibrils. Many experimental techniques have been employed to probe polyQ aggregation, however, observations from these studies have not lead to a unified understanding of the properties of these systems, instead yielding competing, fragmented theories of polyQ aggregation. This …
Modeling The Binding Of Neurotransmitter Transporter Inhibitors With Molecular Dynamics And Free Energy Calculations, Bernandie Jean
Modeling The Binding Of Neurotransmitter Transporter Inhibitors With Molecular Dynamics And Free Energy Calculations, Bernandie Jean
Electronic Theses and Dissertations
The monoamine transporter (MAT) proteins responsible for the reuptake of the neurotransmitter substrates, dopamine, serotonin, and norepinephrine, are drug targets for the treatment of psychiatric disorders including depression, anxiety, and attention deficit hyperactivity disorder. Small molecules that inhibit these proteins can serve as useful therapeutic agents. However, some dopamine transporter (DAT) inhibitors, such as cocaine and methamphetamine, are highly addictive and abusable. Efforts have been made to develop small molecules that will inhibit the transporters and elucidate specific binding site interactions. This work provides knowledge of molecular interactions associated with MAT inhibitors by offering an atomistic perspective that can guide …
Molecular Details Of The Catalytic Activity Of Carboxylesterases, Xiaozhen Yu
Molecular Details Of The Catalytic Activity Of Carboxylesterases, Xiaozhen Yu
Electronic Theses and Dissertations
Carboxylesterases (CEs; EC 3.1.1.1) are ubiquitous enzymes responsible for the detoxification of xenobiotics. CEs hydrolyze carboxyl esters into their corresponding alcohol and carboxylic acid. Because of their biological functions, especially their roles in converting inactive prodrugs, such as the anti-cancer drug CPT-11, to their active metabolites, a good understanding of the mechanism of the hydrolysis reaction will give us a better direction for drug design. In this study, we used a multidisciplinary approach (computational simulation, molecular biology techniques and enzyme kinetic methods) to study the dynamic motions of CEs and the potential role of these motions in the catalytic mechanism …