3D-QSAR,molecular docking and ADMET studies of thioquinazolinone derivatives against breast cancer

Breast cancer is a deadly disease and the second largest cause of mortality on a worldwide platform. Despite the availability of several cancer treatments, life expectancies stay relatively poor. Consequently, the medicinal chemistry community prioritizes the quick discovery of novel anticancer drugs. In recent years, computational approaches have been widely used to accelerate the drug development process. In light of this, in the current work, we performed three-dimensional quantitative structure-activity relationships (3D-QSAR) and molecular docking analyses on thioquinazolinone derivatives with aromatase enzyme (PDB: 3S7S). External validation was used to validate the prediction capabilities of the generated model. The best CoMSIA (comparative molecular similarity indices analysis) model exhibited the significant values of $Q^2$, $R^{2}and$ $R_{pred}^2$. These findings suggested that the electrostatic, hydrophobic and hydrogen bond donor and acceptor fields have a significant effect on inhibition of breast cancer. Thus, a number of innovative potent aromatase inhibitors were designed and their biological activities were predicted based on the best model. Furthermore, molecular docking studies were carried out for the designed compounds against breast cancer. Additionally, ADMET proprieties were used to evaluate drug-likeness of these novel drug candidates. The most active compounds found by these computational studies could be helpful for synthesis and testing as prospective future anti-cancer treatments.     

Volumetric and acoustic studies of aqueous l-arginine·HCl and l-proline in electrolytic and non-electrolytic solutions at various temperatures

Densities and speed of sound of l-arginine hydrochloride and l-proline within the concentration range (0.03–0.2) mol.kg^?1 in water and in aqueous NaCl and Urea are determined between temperatures 288.15 K and 318.15 K and at one atmospheric pressure. Densities and speeds of sound have been used to calculate apparent molar volume of solute ($V_{\phi }$), isentropic compressibility of solution (${\kappa }_S$), apparent molar isentropic compressibility ($K_{S,\phi }$) of solute, limiting apparent molar volume ($V_{\phi }^0$), limiting apparent molar volume of transfer (${\Delta }_{tr}{V}_{\phi }^0$), limiting apparent molar expansibility ($E_{\phi }^0$), limiting apparent molar isentropic compressibility ($K_{S,\phi }^0$) and limiting apparent molar isentropic compressibility of transfer (${\Delta }_{tr}{K}_{S,\phi }^0$). These results are then interpreted in terms of intermolecular interactions. The concentration dependencies of the calculated quantities, their limiting values and temperature characteristics are discussed in terms of solute - solvent and solute - solute interactions at experimental conditions.     

Hall effects and entropy generation applications for peristaltic flow of modified hybrid nanofluid with electroosmosis phenomenon

The electroosmotic peristaltic flow of modified hybrid nanofluid in presence of entropy generation has been presented in this thermal model. The Hall impact and thermal radiation with help of nonlinear relations has also been used to modify the analysis. The assumed flow is considered due to a non-uniform trapped channel. The properties of modified hybrid nanofluid model are focused with interaction of three distinct types of nanoparticles namely copper ($Cu)$, silver ($Ag$) and aluminum oxide ($A{l}_2{O}_3).$ The mathematical modeling and significances of entropy generation and Bejan number are identified. With certain flow assumptions, the governing equations are attained for optimized peristaltic electroosmotic problem. Widely used assumptions of long wave length and low Reynolds number reduced the governing equations in ordinary differential equations. The ND solver is flowed for the solution process. The physical significant of results is observed by assigning the numerical values to parameters.