Bioactive compounds from as potential inhibitors of RNA-binding protein La in ovarian cancer: a molecular modeling and quantum mechanics approach.

La protein is significantly expressed in various malignant tumors, including ovarian cancer (OC), which is related to the poor response to platinum-based chemotherapy. Thus, inhibiting La protein could control the expression of the potential downstream genes involved in promoting proliferation and chemotherapy resistance to OC, which could serve as a therapeutic intervention. Through a molecular docking approach, 12 compounds from were screened against the crystal structure of La protein and four hit compounds were identified, including beta-carotene, -hydroxybenzoic acid, gamma-tocopherol, and alpha-tocopherol, with a binding affinity of - 10.

Correlation consistent basis sets designed for density functional theory: Third-row atoms (Ga-Br).

The correlation consistent basis sets (cc-pVnZ with n = D, T, Q, 5) for the Ga-Br elements have been redesigned, tuning the sets for use for density functional approximations. Steps to redesign these basis sets for an improved correlation energy recovery and efficiency include truncation of higher angular momentum functions, recontraction of basis set coefficients, and reoptimization of basis set exponents. These redesigned basis sets are compared with conventional cc-pVnZ basis sets and other basis sets, which are, in principle, designed to achieve systematic improvement with respect to increasing basis set size.

Comparative Study of Nonhybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry.

The utility of several nonhybrid density functional approximations (DFAs) is considered for the prediction of gas phase enthalpies of formation for a large set of 3d transition metal-containing molecules. Nonhybrid DFAs can model thermochemical values for 3d transition metal-containing molecules with accuracy comparable to that of hybrid functionals. The GAM-generalized gradient approximation (GGA); the TPSS, M06-L, and MN15-L meta-GGAs; and the Rung 3.

Tunable fictitious substituent effects on the π-π interactions of substituted sandwich benzene dimers.

Substituent effects on the π-π interactions of aromatic rings are a topic of much recent debate. Real substituents give a complicated combination of inductive, resonant, dispersion, and other effects. To help partition these effects, we present calculations on fictitious "pure" σ donor/acceptor substituents, hydrogen atoms with nuclear charges other than 1.

Toward accurate theoretical thermochemistry of first row transition metal complexes.

The recently developed correlation consistent Composite Approach for transition metals (ccCA-TM) was utilized to compute the thermochemical properties for a collection of 225 inorganic molecules containing first row (3d) transition metals, ranging from the monohydrides to larger organometallics such as Sc(C(5)H(5))(3) and clusters such as (CrO(3))(3). Ostentatiously large deviations of ccCA-TM predictions stem mainly from aging and unreliable experimental data. For a subset of 70 molecules with reported experimental uncertainties less than or equal to 2.

Modeling the photophysics of Zn and Cd monomers, metallophilic dimers, and covalent excimers.

Density functional (Xα, BLYP, BPW91, B3LYP, and B3PW91), MP2, and coupled cluster with singles, doubles, and quasiperturbative triple excitations (CCSD(T)) methods in combination with LANL2DZ, cc-pVxZ, cc-pVxZ-PP, or cc-pVxZ-DK (where x = D (double), T (triple) Q (quadruple), and 5 (quintuple)) basis sets have been employed in computations of excited states of zinc and cadmium dimers and monomers. The spectroscopic constants r(e), D(e), T(e), ω(e), ω(e)x(e), and B(e) are compared among group 12 dimers in their ground and low-lying phosphorescent excited states. The weak metallophilic bonding in the ground state requires MP2 or CCSD(T) description, whereas the excimeric bonding is well described by CCSD(T), BLYP, B3LYP, BPW91, and B3PW91.