Vital for viruses: intrinsically disordered proteins

HJ Dyson - Journal of molecular biology, 2023 - Elsevier
Viruses infect all kingdoms of life; their genomes vary from DNA to RNA and in size from 2kB
to 1 MB or more. Viruses frequently employ disordered proteins, that is, protein products of …

Heterogeneous and allosteric role of surface hydration for protein–ligand binding

J Shi, JH Cho, W Hwang - Journal of Chemical Theory and …, 2023 - ACS Publications
Atomistic-level understanding of surface hydration mediating protein–protein interactions
and ligand binding has been a challenge due to the dynamic nature of water molecules near …

[HTML][HTML] Exploring Pyrrolo-Fused Heterocycles as Promising Anticancer Agents: An Integrated Synthetic, Biological, and Computational Approach

RM Amărandi, MC Al-Matarneh, L Popovici… - Pharmaceuticals, 2023 - mdpi.com
Five new series of pyrrolo-fused heterocycles were designed through a scaffold
hybridization strategy as analogs of the well-known microtubule inhibitor phenstatin …

[HTML][HTML] Thermoresponsive C22 phage stiffness modulates the phage infectivity

U Sae-Ueng, A Bhunchoth, N Phironrit, A Treetong… - Scientific Reports, 2022 - nature.com
Bacteriophages offer a sustainable alternative for controlling crop disease. However, the
lack of knowledge on phage infection mechanisms makes phage-based biological control …

A review on the effect of prolyl isomerization on immune response aberration and hypersensitivity reactions: A unifying hypothesis

M Vakilian - Clinical Immunology, 2022 - Elsevier
Little is known about the causes and mechanisms of ectopic immune responses, including
different types of hypersensitivity, superantigens, and cytokine storms. Two of the most …

[HTML][HTML] Anti-Neuroinflammatory Effects of a Macrocyclic Peptide-Peptoid Hybrid in Lipopolysaccharide-Stimulated BV2 Microglial Cells

L Sun, S Wilke Saliba, M Apweiler, K Akmermer… - International Journal of …, 2024 - mdpi.com
Inflammation processes of the central nervous system (CNS) play a vital role in the
pathogenesis of several neurological and psychiatric disorders like depression. These …

Initial stages of spontaneous binding of folate-based vectors to folate receptor-α observed by unbiased molecular dynamics

EN Schaber, N Ivanova, S Iliev, J Petrova… - The Journal of …, 2021 - ACS Publications
Active targeting is a prospective strategy for controlled drug delivery to malignant tumor
tissues. One of the approaches relies on recognition of a bioactive ligand by a receptor …

Evolutionary rewiring of the dynamic network underpinning allosteric epistasis in NS1 of influenza A virus

J Gonzales, I Kim, W Hwang, J Cho - bioRxiv, 2024 - biorxiv.org
Viral proteins frequently mutate to evade or antagonize host innate immune responses, yet
the impact of these mutations on the molecular energy landscape remains unclear …

Comparative Study of Origin Binding Protein Relative Binding Free Energies

SE Fross - 2022 - oaktrust.library.tamu.edu
The Epstein-Barr virus (EBV) and Kaposi's Sarcoma-associated herpesvirus (KSHV) are
prevalent worldwide with a 95% infection rate for EBV and as high as 50% for KSHV in …

Computational Analysis of Thermodynamic Factors for Intrinsically Disordered Ligand Recognition

J Shi - 2021 - oaktrust.library.tamu.edu
The nonstructural protein 1 (NS1) of the 1918 Spanish influenza A virus hijacks N-terminal
Src-homology 3 (nSH3) domain of host's cellular CrkII with exceptionally high affinity through …