Because of participation in many aspects of human life, and due to oxidation-sensitive characteristics of dopamine (DA) and arachidonoyl dopamine (AA-DA), the necessity of biocompatible carrier to keep them against oxidation is of importance. In this work, we explored the putative binding sites of DA and AA-DA to -lactoglobulin (BLG) as potent carrier. Docking results identified the binding si...

Human serum albumin (HSA) is the most abundant protein in the blood plasma. Drug binding to HSA is crucial to study the absorption, distribution, metabolism, efficiency and bioavailability of drug molecules. In this study, isothermal titration calorimetry and molecular dynamics simulation of HSA and its complex with indometacin (IM) were performed to investigate thermodynamics parameters and th...

Surfactant molecules are used as interesting tools to study the structure, function and stability of proteins. Protonation states of amino acids may be changed in the presence of surfactants. In this work, using experimental observations and molecular dynamic simulation, the effects of sodium dodecyl sulfate on the acid dissociation constants of tryptophan was examined. The acid–base equilibriu...

Alzheimer's disease is an irreversible and progressive brain disorder that slowly destroys memory and thinking skills and ultimately the ability to do the simplest things and can lead to death. Cholinesterases (ChEs) play an important role in controlling cholinergic transmission, and subsequently, by inhibiting CHEs, acetylcholine levels in the brain are elevated. Coumarins have been shown to e...

modeling and simulation techniques are now widely used alongside with their experimental counterparts in order to complement them, or sometimes to bring first insights into the possible outcome of experiments. “modeling” is a general word that could encompass a wide range of methods that could be applied to a variety of subjects and problems. here, the use of selected molecular modeling methods...

The numerical simulation of a Poiseuille flow in a narrow channel using the molecular dynamics simulation (MDS) is performed. Poiseuille flow of liquid Argon in a nanochannel is simulated by embedding the fluid particles in a uniform force field. Density, velocity and Temperature profiles across the channel are investigated. When particles will be inserted into the flow, it is expected that the...

this paper investigates the mechanism of water transportation through aquaporin-4(aqp4) of ratbrain cells by means of molecular dynamics simulation with charmm software. the aqp4 wasembedded into a bilayer made of dimystroilphosphatylcholine (dmpc). the results illustrate thatwater molecules move through aqp4's channel with change of orientation of oxygen of eachwater molecule.

This paper investigates the mechanism of water transportation through aquaporin-4(AQP4) of ratbrain cells by means of molecular dynamics simulation with CHARMM software. The AQP4 wasembedded into a bilayer made of Dimystroilphosphatylcholine (DMPC). The results illustrate thatwater molecules move through AQP4's channel with change of orientation of oxygen of eachwater molecule.

The purpose of this study is to investigate the interaction of Etofylline as an established drug for asthma remedy, with the major transport protein in human blood circulation, the human serum albumin (HSA). In this respect, the fluorescence and circular dichroism (CD) spectroscopy techniques, along with the molecular docking and molecular dynamics simulation methods were employed. Analysis of ...