Multi-targeted molecular docking,drug-likeness and ADMET studies of derivatives of few quinoline- and acridine-based FDA-approved drugs for anti-breast cancer activity

Structural Chemistry - Quinoline- and acridine-based drugs are widely used as anti-breast cancer agents. These drugs act through various mechanisms of action; for example, neratinib acts on...     

Distribution patterns of gamma radiation dose rate in the high background radiation area of Odisha,India

Journal of Radioanalytical and Nuclear Chemistry - Absorbed dose rates in air for 20 residential areas in Odisha were measured using a vehicle-mounted NaI(Tl) scintillation spectrometer. The...     

Plasma motion in a filtered cathodic vacuum arc

A model is proposed for the flow of a plasma originating from a cathodic vacuum arc into a curvilinear magnetic field. The model gives good agreement with measurements obtained from a filtered cathodic-arc thin film deposition system. The important parameters involved in the motion of a vacuum arc plasma beam through a magnetic filter are examined. The analysis is based on the use of the guiding center approximation to describe the motion of the charged particles produced in the plasma where the thermal energy is negligible compared to the mass flow energy. Electron-ion collision effects are included within the framework of the drift model. It is shown that under the limiting condition of a collision frequency which is much higher than the cyclotron frequency of the electron, the motion of the plasma ions around the bend becomes independent of the magnetic field, with the number of ions traversing the filter significantly reduced. However, in the collisionless plasma case (cyclotron frequency higher than the collision frequency), the model predicts a square-law relationship between ion-saturation current and magnetic field , I_p ∞B²     

Two-Nucleon Scattering Without Partial Waves Using a Momentum Space Argonne V18 Interaction

We test the operator form of the Fourier transform of the Argonne V18 potential by computing selected scattering observables and all Wolfenstein parameters for a variety of energies. These are compared to the GW-DAC database and to partial wave calculations. We represent the interaction and transition operators as expansions in a spin-momentum basis. In this representation the Lippmann–Schwinger equation becomes a six channel integral equation in two variables. Our calculations use different numbers of spin-momentum basis elements to represent the on- and off-shell transition operators. This is because different numbers of independent spin-momentum basis elements are required to expand the on- and off-shell transition operators. The choice of on and off-shell spin-momentum basis elements is made so that the coefficients of the on-shell spin-momentum basis vectors are simply related to the corresponding off-shell coefficients.     

Prediction of anti-HIV activity and cytotoxicity of pyrimidinyl and triazinyl amines: A QSAR study

A QSAR study on a series of pyrimidinyl and triazinyl amines was performed to explore the physico-chemical parameters responsible for their anti-HIV activity and cytotoxicity. Physico-chemical parameters were calculated using WIN CAChe 6.1. Stepwise multiple linear regression analysis was carried out to derive QSAR models which were further evaluated for statistical significance and predictive power by internal and external validation. The selected best QSAR models showed correlation coefficient R of 0.914 and 0.901, and cross-validated squared correlation coefficient Q ² of 0.685 and 0.691 for anti-HIV activity and cytotoxicity, respectively. The developed significant QSAR model indicates that hydrophobicity of the whole molecule plays an important role in the anti-HIV activity and cytotoxicity of pyrimidinyl and triazinyl amine derivatives. When hydrophobicity is increased, anti-HIV activity of the present series of compounds is decreased leading to high cytotoxicity.     

Expedient enantioselective synthesis of cermizine D

An efficient enantioselective synthesis of cermizine D has been developed that exploits the use of a common intermediate to access over 85% of the carbon backbone. Key steps include an organocatalyzed heteroatom Michael addition, a diastereoselective alkylation with α-iodomethyl phenyl sulfide, a conjugate addition to a vinyl sulfone species, and a sulfone coupling/desulfurization sequence to join the two major subunits.