Publication

An integrative in silico methodology for the identification of modulators of macrophage migration inhibitory factor (MIF) tautomerase activity

Publications associées (40)

Computational Studies for the Design of Metalloenzyme Mimics

At present, there is no general standard automated method for engineering metalloenzymes, industrially-relevant systems able to catalyze environmentally friendly reactions. One of the most studied natural metalloenzymes is the second isoform of human carbo ...

EPFL2023

Construction of Functional Superhydrophobic Biochars as Hydrogen Transfer Catalysts for Dehydrogenation of N-Heterocycles

Zhaowen Dong, Feng Zhou

To endow metal-free materials with the high catalytic activity that is typically featured by a metal-based catalyst is yet a constant pursuit in the field of catalytic chemistry. In this work, novel functional biochars (DCNs) were prepared from wheat straw ...

AMER CHEMICAL SOC2021

Inhibition of Thiol‐Mediated Uptake with Irreversible Covalent Inhibitors

Jérôme Waser, Stefan Matile, Eliott Hugo Joran Le Du, Elija Grinhagena, Abhaya Kumar Mishra

Thiol-mediated uptake is emerging as method of choice to penetrate cells. This study focuses on irreversible covalent inhibitors of thiol-mediated uptake. High-content high-throughput screening of the so far largest collection of hypervalent iodine reagent ...

2021

Algorithms and flowchart for the design of synthetic biochemical networks

Homa Mohammadi Peyhani

New drugs are needed to assure effective therapies for previously untreated diseases, emerging diseases, and personalized medicine, but the process of drug development is complex, costly, and time-consuming. This is especially problematic considering that ...

EPFL2020

A novel cell-based sensor detecting the activity of individual basic proprotein convertases

Daniel Constam, Stefan Kunz

The basic proprotein convertases (PCs) furin, PC1/3, PC2, PC5/6, PACE4, PC4, and PC7 are promising drug targets for human diseases. However, developing selective inhibitors remains challenging due to overlapping substrate recognition motifs and limited str ...

WILEY2019

Discovery of novel competitive dihydropteridine reductase inhibitors via high throughput screening and their effect on metabolic pterin balance of fibroblast.

Yann Mathieu Pierson

The development of tool compounds for the study of the tetrahydrobiopterin (BH4) metabolic network perturbation is of interest especially in the case of oxidative and nitrosative stress genesis. A semisynthetic FRET sensor was engineered in order to study ...

EPFL2018

The evolution of multiple active site configurations in a designed enzyme

Ganna Gryn'ova, Dusan Petrovic

Developments in computational chemistry, bioinformatics, and laboratory evolution have facilitated the de novo design and catalytic optimization of enzymes. Besides creating useful catalysts, the generation and iterative improvement of designed enzymes can ...

NATURE PUBLISHING GROUP2018

A Water-Bridged H-Bonding Network Contributes to the Catalysis of the SAM-Dependent C-Methyltransferase HcgC

Xile Hu, Lichen Bai, Tao Xu

[Fe]-hydrogenase hosts an iron-guanylylpyridinol (FeGP) cofactor. The FeGP cofactor contains a pyridinol ring substituted with GMP, two methyl groups, and an acylmethyl group. HcgC, an enzyme involved in FeGP biosynthesis, catalyzes methyl transfer from S- ...

2017

Establishing the Catalytic Mechanism of Human Pancreatic α-Amylase with QM/MM Methods

Marta Andreia Da Silva Perez

In this work, we studied the catalytic mechanism of human pancreatic α-amylase (HPA). Our goal was to determine the catalytic mechanism of HPA with atomic detail using computational methods. We demonstrated that the HPA catalytic mechanism consists of two ...

2015

Mimicking Enzymatic Active Sites on Surfaces for Energy Conversion Chemistry

Klaus Kern, Magalí Alejandra Lingenfelder, Sebastian Stepanow

Metal organic supramolecular chemistry on surfaces has matured to a point where its underlying growth mechanisms are well understood and structures of defined coordination environments of metal atoms can be synthesized in a controlled and reproducible proc ...

Amer Chemical Soc2015

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