Reposition pathways of GTP in orthoflavivirus NS5-methyltransferase revealed by enhanced molecular dynamics simulations

Abstract

Reposition pathways of GTP in orthoflavivirus NS5-methyltransferase (MTase) relevant to the N⁷-MTase reaction have been modelled by two-stage enhanced molecular dynamics simulations.

MacroConf – dataset & workflows to assess cyclic peptide solution structures

Abstract

We introduce the MacroConf dataset, a collection of cyclic peptide solution structures. The dataset was used to benchmark the performance of molecular dynamics and cheminformatics-based conformer generators.

Development, biological evaluation, and molecular modelling of novel isocytosine and guanidine derivatives as BACE1 inhibitors using a fragment growing strategy

Abstract

Drug-like molecules designed by fragment growing strategy on isocytosine and acyl guanidine warheads as BACE1 inhibition. In vivo characterization of top-active benzimidazoles (16a, 16k) showed Aβ/oxidation stress reduction and brain/liver safety.

In silico validation of allosteric inhibitors targeting Zika virus NS2B–NS3 protease

Abstract

The Zika virus (ZIKV), a member of the Flaviviridae family, poses a major threat to human health because of the lack of effective antiviral drugs.

Synthesis and biological evaluation of benzimidazoles/1,3,5-triazine-2,4-diamine hybrid compounds: a new class of multifunctional alzheimer targeting agents

Abstract

Twelve novel benzimidazole/1,3,5-triazine-2,4-diamine hybrids were synthesized and biologically studied as multifunctional Alzheimer-controlling agents.

Chapter 9
Post-translational Modifications and Alzheimer's Disease

Chapter 18
Computational Development of Alzheimer's Therapeutics and Diagnostics