Chemical approaches to study O-GlcNAcylation
The enzymatic addition of a single β-DN-acetylglucosamine sugar molecule on serine
and/or threonine residues of protein chains is referred to as O-GlcNAcylation. This novel …
and/or threonine residues of protein chains is referred to as O-GlcNAcylation. This novel …
[HTML][HTML] Metadynamics simulations of ligands binding to protein surfaces: a novel tool for rational drug design
Structure-based drug design protocols may encounter difficulties to investigate poses when
the biomolecular targets do not exhibit typical binding pockets. In this study, by providing two …
the biomolecular targets do not exhibit typical binding pockets. In this study, by providing two …
Structures of human O-GlcNAcase and its complexes reveal a new substrate recognition mode
Abstract Human O-GlcNAcase (hOGA) is the unique enzyme responsible for the hydrolysis
of the O-linked β-N-acetyl glucosamine (O-GlcNAc) modification, an essential protein …
of the O-linked β-N-acetyl glucosamine (O-GlcNAc) modification, an essential protein …
QM/MM reweighting free energy SCF for geometry optimization on extensive free energy surface of enzymatic reaction
T Kosugi, S Hayashi - Journal of Chemical Theory and …, 2012 - ACS Publications
We developed a quantum mechanical/molecular mechanical (QM/MM) free energy
geometry optimization method by which the geometry of a quantum chemically treated (QM) …
geometry optimization method by which the geometry of a quantum chemically treated (QM) …
Insights for design of Trypanosoma cruzi GAPDH inhibitors: A QM/MM MD study of 1,3‐bisphospo‐D‐glyceric acid analogs
JR Araujo Silva, J Lameira… - International Journal of …, 2012 - Wiley Online Library
Abstract Glyceraldehyde‐3‐phosphate dehydrogenase (GAPDH) is a key‐enzyme for
design of new drugs against Chagas disease. Herein, molecular inhibition mechanism of …
design of new drugs against Chagas disease. Herein, molecular inhibition mechanism of …
[HTML][HTML] The AT Interstrand Cross-Link: Structure, Electronic Properties, and Influence on Charge Transfer in dsDNA
BT Karwowski - Molecular Therapy-Nucleic Acids, 2018 - cell.com
The interaction of chemical and physical agents with genetic material can lead to almost 80
different DNA damage formations. The targeted intentional DNA damage by radiotherapy or …
different DNA damage formations. The targeted intentional DNA damage by radiotherapy or …
Enzyme Molecular Mechanism as a Starting Point to Design New Inhibitors: A Theoretical Study of O-GlcNAcase
O-Glycoprotein 2-acetamino-2-deoxy-β-d-glucopyranosidase (O-GlcNAcase) hydrolyzes O-
linked 2-acetamido-2-deoxy-β-d-glucopyranoside (O-GlcNAc) residues from post …
linked 2-acetamido-2-deoxy-β-d-glucopyranoside (O-GlcNAc) residues from post …
Computational analysis of human OGA structure in complex with PUGNAc and NAG-thiazoline derivatives
NAN Alencar, PRM Sousa, JRA Silva… - Journal of chemical …, 2012 - ACS Publications
The substitution of serine and threonine residues in nucleocytoplasmic proteins with 2-
acetamido-2-deoxy-β-d-glucopyranose (O-GlcNAc) residues is an essential post …
acetamido-2-deoxy-β-d-glucopyranose (O-GlcNAc) residues is an essential post …
A theoretical study of the molecular mechanism of the GAPDH Trypanosoma cruzi enzyme involving iodoacetate inhibitor
The glyceraldehyde-3-phosphate dehydrogenase enzyme (GAPDH) is an important
biological target for the development of new chemotherapeutic agents against Chagas …
biological target for the development of new chemotherapeutic agents against Chagas …
Computational study of the mechanism of half-reactions in class 1A dihydroorotate dehydrogenase from Trypanosoma cruzi
Chagas' disease is considered to be a health problem affecting millions of people in Latin
America. This disease is caused by the parasite Trypanosoma cruzi. Recently …
America. This disease is caused by the parasite Trypanosoma cruzi. Recently …