Search results for "Biocatalysis"

The catalytic mechanism of glyceraldehyde 3-phosphate dehydrogenase from Trypanosoma cruzi elucidated via the QM/MM approach

2013

Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) has been identified as a key enzyme involved in glycolysis processes for energy production in the Trypanosoma cruzi parasite. This enzyme catalyses the oxidative phosphorylation of glyceraldehyde 3-phosphate (G3P) in the presence of inorganic phosphate (Pi) and nicotinamide adenosine dinucleotide (NAD+). The catalytic mechanism used by GAPDH has been intensively investigated. However, the individual roles of Pi and the C3 phosphate of G3P (Ps) sites, as well as some residues such as His194 in the catalytic mechanism, remain unclear. In this study, we have employed Molecular Dynamics (MD) simulations within hybrid quantum mechanical/molecular …

Algae in Biotechnological Processes

2018

As photoautotrophic organisms, algae possess all of the valuable features that determine their role as the primary producers in the biosphere. A wide range of tolerance based on their extremely efficient adaptation to biochemical processes, as well as the specific cellular structure of these organisms, when correlated with the ecological plasticity of microalgae in particular, predispose these biota to growing and developing under either laboratory or industrial conditions. Hence, the natural features of algae have opened wide the door for the multidirectional biotechnological use of these organisms, with a dynamically growing number of such applications fully supporting this thesis. Among …

Challenges and Opportunities for the Encapsulation of Enzymes over Porous Solids for Biodiesel Production and Cellulose Valorization into Glucose

2021

The Catalytic Mechanism of Carboxylesterases: A Computational Study

2014

The catalytic mechanism of carboxylesterases (CEs, EC 3.1.1.1) is explored by computational means. CEs hydrolyze ester, amide, and carbamate bonds found in xenobiotics and endobiotics. They can also perform transesterification, a reaction important, for instance, in cholesterol homeostasis. The catalytic mechanisms with three different substrates (ester, thioester, and amide) have been established at the M06-2X/6-311++G**//B3LYP/6-31G* level of theory. It was found that the reactions proceed through a mechanism involving four steps instead of two as is generally proposed: (i) nucleophilic attack of serine to the substrate, forming the first tetrahedral intermediate, (ii) formation of the ac…

Translocation of enzymes into a mesoporous MOF for enhanced catalytic activity under extreme conditions

2019

Translocation of protease into mesoporous MIL-101-NH2 results in enhanced catalytic activity, excellent recyclability and tolerance to competing enzymes.

Solids Go Bio: Inorganic Nanoparticles as Enzyme Mimics

2016

A longstanding goal of biomimetic chemistry is the design and synthesis of functional enzyme mimics. The past three decades have seen a wide variety of materials, including metal complexes, polymers and other biomolecules, that mimic the structures and functions of naturally occurring enzymes. Among these, inorganic nanoparticles offer huge potential, because they are more stable than their natural counterparts, while having large surface areas and sizes comparable to those of natural enzymes. Therefore, a considerable number of “artificial enzymes” derived from inorganic nanomaterials have been reported. This microreview highlights the recent progress in the field of enzymatically active i…

Candida antarctica Lipase A-Based Enantiorecognition of a Highly Strained 4-Dibenzocyclooctynol (DIBO) Used for PET Imaging

2020

The enantiomers of aromatic 4-dibenzocyclooctynol (DIBO), used for radiolabeling and subsequent conjugation of biomolecules to form radioligands for positron emission tomography (PET), were separated by kinetic resolution using lipase A from Candida antarctica (CAL-A). In optimized conditions, (R)-DIBO [(R)-1, ee 95%] and its acetylated (S)-ester [(S)-2, ee 96%] were isolated. In silico docking results explained the ability of CAL-A to differentiate the enantiomers of DIBO and to accommodate various acyl donors. Anhydrous MgCl2 was used for binding water from the reaction medium and, thus, for obtaining higher conversion by preventing hydrolysis of the product (S)-2 into the starting materi…