N-arylnaphthylamines as inhibitors of human immunodeficiency virus integrase - lens epithelium-derived growth factor interactions: theoretical studies.

Presented work reports a comprehensive theoretical study on the inhibitory nature of N-arylnaphthylamines in Human Immunodeficiency Virus Integrase (HIV IN) - Lens Epithelium-Derived Growth Factor (LEDGF/p75) complexes. Factors influencing the inhibition efficiency in AlphaScreen% assay are evaluated and explained through the structure- and ligand-based studies; including molecular docking, molecular dynamics calculations, and quantitative structure-activity relationship (QSAR) approach. It has been shown that N-arylnaphthylamines possess a wide variety of binding poses.

The performance of the new 6-31G(##) basis set: molecular structures and vibrational frequencies of transition metal carbonyls.

The performance of the newly proposed 6-31G(##) basis set for calculating the equilibrium structure and vibrational frequencies of transition metal carbonyl complexes has been studied at the HF and DFT levels of theory. The 6-31G(##) basis set has been constructed by augmentation of the 6-31G basis set by diffuse and polarization functions, which are generated from the corresponding 6-31G basis AOs response functions obtained in the frame of propagator approach. The predicted values of bond distances and vibrational frequencies for the title compounds are in good agreement with the experimental data.