Thermal shift assays (TSAs) have been extensively used to study thermodynamics of proteins and provide an efficient means assess protein-ligand binding or protein-protein interaction. However, existing TSAs limitations such as time consuming, labor intensive, low sensitivity. Here we introduce a novel acousto thermal assay (ATSA), the first ultrasound enabled TSA, for real-time analysis protein...

Halogens are present in a significant number of drugs, contributing favorably to ligand-protein binding. Currently, the contribution of halogens, most notably chlorine and bromine, is largely attributed to halogen bonds involving favorable interactions with hydrogen bond acceptors. However, we show that halogens acting as hydrogen bond acceptors potentially make a more favorable contribution to...

It is widely acknowledged, and usually self-evident, that solvent water plays a crucial role in the overall thermodynamics of protein stabilization and biomolecular interactions. Yet we lack experimental techniques that can probe unambiguously the nature of protein-water or ligand-water interactions and how they might change during protein folding or ligand binding. PPC (pressure perturbation c...

Development of novel protein-based drugs such as antibodies or immunocytokines and initial validation target binding typically occurs in 2D settings with e.g., surface plasmon resonance reflection interferometry using antigen-coated planar sensors. However, a versatile tool to assess characteristics tumour-targeting therapeutics where specific biochemical interactions can be monitored real-time...

The use of QM/MM based methods to optimize and rescore GOLD derived cross-docked protein-ligand poses has been investigated using a range of fragment-like kinase inhibitors where experimental data have been reported. Particular emphasis has been placed on rationalizing the potential benefits of the method in the increasingly popular fragment based drug discovery area. The results of this cross-...

background:the zinc-finger x linked (zfx) gene encodes a transcription factor that acts as a regulator of self-renewal of stem cells. due to the role of zfx in cell growth, understanding zfx protein-protein interactions helps to clarify its proper biological functions in signaling pathways. the aim of this study is to define zfx protein-protein interactions and the role of zfx in cell growth. m...

Biological processes are the result of noncovalent, protein-ligand interactions, where the ligands range from small organic and inorganic molecules to lipids, nucleic acids, peptides, and proteins. Amide groups within proteins constantly exchange protons with water. When immersed in heavy water (D2O), mass spectrometry (MS) can measure the change of mass associated with the hydrogen to deuteriu...

Known to be involved in many functionally important activities such as signal transduction, ion transport, and cell-cell communications, membrane proteins are an important class of proteins. In recent years the numbers of entries are gradually increasing in the structural databases. The sequence and structural analysis on the interactions between the membrane proteins and ligands would help to ...

Prallethrin is a pyrethroid-based insecticide, commonly used as liquid vaporizer in household, schools, and offices to repel mosquitoes. Due worldwide application, human beings are exposed this compound via inhalation. Inhalation of prallethrin can expose lung surfactant proteins (SPs) compound. SPs such SP-A SP-D have anti-microbial activities, whereas SP-B SP-C prevent alveolar collapse durin...

In-cell NMR is a unique approach to observe the structural and dynamic properties of biological macromolecules at atomic resolution directly in living cells. Protein folding, chemical modifications, conformational changes induced by ligand binding can be observed. Therefore, this method has great potential context drug development. However, short lifetime human cells confined spectrometer limit...