Catalytic reaction mechanism of glyoxalase II: A quantum mechanics/molecular mechanics study

J Shirazi, S Jafari, U Ryde, M Irani - The Journal of Physical …, 2023 - ACS Publications
Methylglyoxal (MG) is a reactive and toxic compound produced in carbohydrate, lipid, and
amino acid metabolism. The glyoxalase system is the main detoxifying route for MG and …

QM/MM study of the catalytic reaction of myrosinase; importance of assigning proper protonation states of active-site residues

S Jafari, U Ryde, M Irani - Journal of Chemical Theory and …, 2021 - ACS Publications
Myrosinase from Sinapis alba hydrolyzes glycosidic bonds of β-dS-glucosides. The enzyme
shows an enhanced activity in the presence of l-ascorbic acid. In this work, we employed …

QM/MM study of the catalytic reaction of aphid myrosinase

S Jafari, U Ryde, M Irani - International Journal of Biological …, 2024 - Elsevier
Brevicoryne brassicae, an aphid species, exclusively consumes plants from the
Brassicaceae family and employs a sophisticated defense mechanism involving a …

Quantum mechanics/molecular mechanics study of the reaction mechanism of glyoxalase I

S Jafari, U Ryde, AEA Fouda, FS Alavi… - Inorganic …, 2020 - ACS Publications
Glyoxalase I (GlxI) is a member of the glyoxalase system, which is important in cell
detoxification and converts hemithioacetals of methylglyoxal (a cytotoxic byproduct of sugar …

Two-substrate glyoxalase I mechanism: a quantum mechanics/molecular mechanics study

S Jafari, U Ryde, M Irani - Inorganic Chemistry, 2020 - ACS Publications
Glyoxalase I (GlxI) is an important enzyme that catalyzes the detoxification of methylglyoxal
(MG) with the help of glutathione (H-SG). It is currently unclear whether MG and H-SG are …

Can a quantum mechanical cluster model explain the special stereospecificity of glyoxalase I?

S Parvaneh, H Parsa, M Irani - Computational and Theoretical Chemistry, 2020 - Elsevier
Quantum mechanical (QM) cluster approach is a useful and convenient tool to study
mechanisms of enzymatic reactions. Our investigation is to propose a proper QM-cluster that …