Track topics on Twitter Track topics that are important to you
Cyclodextrin complexes were used as simple model systems to explore the enthalpy-entropy compensation phenomenon which is often observed in biomolecular processes, e.g. in protein-ligand binding. The complexation thermodynamics for the binding of a series of adamantane derivatives to several cyclodextrin hosts were determined by isothermal titration calorimetry in the temperature range 10-55 °C. As for other cyclodextrin complexes, the thermodynamic parameters depended systematically on the structural modifications of the cyclodextrins. Hydroxypropyl chains at the rims of the cyclodextrin hosts changed the thermodynamic fingerprint of binding to all guests by inducing significant increases in the complexation enthalpies and entropies. Similarly, the heat capacity changes upon complexation also showed a linear dependence on the number of hydroxypropyl chains. The altered complexation thermodynamics was ascribed to the increased dehydration of polar groups on the guest by the hydroxypropyl chains on the host. This unfavorable interaction destabilized the complexes as the enthalpic penalty was only partially compensated by the gain in entropy. The degree of enthalpy-entropy compensation depended on the guest molecule and seems to be related to the hydrophilicity/hydrophobicity of the desolvated molecular surface.
This article was published in the following journal.
Name: The journal of physical chemistry. B
The end-point methods like MM/PBSA or MM/GBSA estimate the free energy of a biomolecule by combining its molecular mechanics energy with solvation free energy and entropy terms. Their performance larg...
Hsp90s are key proteins in cellular homeostasis since they interact with many client proteins. Several studies indicated that Hsp90s are potential targets for treating diseases, such as cancer or mala...
Adsorption of organic molecules from aqueous solution to the surface of carbon nanotubes or graphene is an important process in many applications of these materials. Here we use molecular dynamics sim...
The potential utility of entropy (En) for atrial fibrillation (AF) mapping has been demonstrated in previous studies by multiple groups, where an association between high bipolar electrogram (EGM) ent...
The solubility of butamben has been measured gravimetrically in pure methanol, 1-propanol, 2-propanol, 1-butanol and toluene over the temperature range 268-298 K. Polymorph transition and melting temp...
The purpose of this study is to learn more about an Entropy monitor that your anesthesiologist will be using.
The daily energy expenditure of patients treated with peritoneal dialysis could be increased compared to the general population and promote the development of a state of undernutrition. Co...
For verifying the phase lag entropy as the tool for measurement of level of consciousness, the investigators compared phase lag entropy to bispectral index. Using Target-Controlled Infusio...
The main objective of the study is to determine whether depth of anesthesia (DOA) monitoring such as Bispectral Index (BIS) and entropy are accurate in patients with neuro-psychological co...
To compare Bispectral index and entropy during maintenance of anesthesia
The measure of that part of the heat or energy of a system which is not available to perform work. Entropy increases in all natural (spontaneous and irreversible) processes. (From Dorland, 28th ed)
Derivative of beta-cyclodextrin that is used as an excipient for steroid drugs and as a lipid chelator.
Studies designed to examine associations, commonly, hypothesized causal relations. They are usually concerned with identifying or measuring the effects of risk factors or exposures. The common types of analytic study are CASE-CONTROL STUDIES; COHORT STUDIES; and CROSS-SECTIONAL STUDIES.
Works about research studies that evaluate interventions or exposures on biomedical or health-related outcomes. The two main types of clinical studies are interventional studies (clinical trials) and observational studies.
Payment, or other means of making amends, for a wrong or injury.
Within medicine, nutrition (the study of food and the effect of its components on the body) has many different roles. Appropriate nutrition can help prevent certain diseases, or treat others. In critically ill patients, artificial feeding by tubes need t...