Unveiling the dynamic and thermodynamic interactions of hydrocortisone with β-cyclodextrin and its methylated derivatives through insights from molecular dynamics simulations.

Cyclodextrins (CDs) can enhance the stability and bioavailability of pharmaceutical compounds by encapsulating them within their cavities. This study utilized molecular dynamics simulations to investigate the interaction mechanisms between hydrocortisone (HC) and various methylated CD derivatives. The results reveal that the loading of HC into CD cavities follows different mechanisms depending on the degree and position of methylation.

DFT study of charge-controlled mechanism of water molecule dissociation on vacancy defected boron nitride nanosheets.

The effect of creating a vacancy along with the inducing electrical charge on the interaction between water molecule (HO) with boron nitride nanosheet in either pristine (BNNS) or vacancy defected state (VD-BNNS) has been studied using the density functional theory (DFT). It was found that HO is molecularly physisorbed on the vacancy-free surface of VD-BNNS as well as the surface of BNNS. In contrast, within the vacancy, the HO is dissociated upon a mechanism that depends on the amount of induced charge on the nanosheet.

Investigation of benzodiazepines (BZDs) in a DPPC lipid bilayer: Insights from molecular dynamics simulation and DFT calculations.

Toxicity is an essential parameter for drug development process and drug design. In this context, the effects of concentration of two Benzodiazepine drugs (diazepam, clonazepam) on fully hydrated dipalmitoylphosphatidylcholine (DPPC) has been studied at 323 K using molecular dynamics simulations. Various properties of bilayer such as membrane area per lipid, mass density distributions, order parameters, radial distribution functions, lateral diffusion, and electrostatic potential have been examined at three different concentrations of each drug.

Molecular dynamics simulations of Oxprenolol and Propranolol in a DPPC lipid bilayer.

Extensive microscopic molecular dynamics simulations have been performed to study the effects of tow β-blocker drugs (Propranolol, Oxprenolol) on fully hydrated dipalmitoylphosphatidylcholine (DPPC) in the fluid phase at 323K. Simulation of 4 systems containing varying concentrations of drugs was carried out. For the purpose of comparison, a fully hydrated DPPC bilayer without drugs was also studied at the same level of simulation technique which has been done on 4 other systems.

The partition and transport behavior of cytotoxic ionic liquids (ILs) through the DPPC bilayer: Insights from molecular dynamics simulation.

A molecular dynamics (MD) simulation with atomistic details was performed to examine the partitioning and transport behavior of moderately cytotoxic ionic liquids (ILs), namely choline bis(2-ethylhexyl) phosphate (CBEH), choline bis(2,4,4-trimethylpentyl) phosphinate (CTMP) and choline O,O-diethyl dithiophosphate (CDEP) in a fully hydrated dipalmitoylphosphatidylcholine (DPPC) bilayer in the fluid phase at 323 K. The structure of ILs was so selected to understand if the role of dipole and dispersion forces in the ILs distribution in the membrane can be possible. Several analyses including mass density, electrostatic potential, order parameter, diffusion coefficients and hydrogen bond formation, was carried out to determine the precise location of the anionic species inside the membrane.

A DFT study on the interaction between adsorbed silver on C₆₀ and disulfide bond.

Adsorption of a silver atom on the surface of Buckyball (C₆₀) was investigated using density functional theory (DFT). The Ag atom tends to occupy the bridge site over C--C bond in pentagon-hexagon ring junction with the binding energy of -38.33 kcal mol⁻¹.

DFT-based QSAR study of alkanols and alkanthiols using the conductor-like polarizable continuum model (CPCM).

The usefulness of the CPCM method, calculated at the level of the DFT theory using 6-311++G** basis set for QSAR study of anesthetic activity of alkanol(thiol)s was examined. Three classes of molecular descriptors including AIM, chemical and quantum chemical were used to model the relationships between the anesthetics activity and structural characteristics. Multiple linear regressions were performed to model the relationships between molecular descriptors and biological activity of these molecules using stepwise method and as variable selection tool.