Investigation of the Binding Affinity between Styrylquinoline Inhibitors and HIV Integrase Using Calculated Nuclear Quadrupole Coupling Constant (NQCC) Parameters (A Theoretical ab initio Study)

Abstract

In this work, the calculated nuclear quadrupole coupling constants of 17 O in some styrylquinoline conformers were presented. The calculations were carried out to find the relationships between the charge distribution of styrylquinolines and their pharmaceutical behavior and to explore the differences among the electronic structures of some conformers of these potent HIV IN inhibitors. Furthermore, the HIV IN inhibitory of R1 and R2 rotamers was compared. On the basis of our results: -Charge density on oxygen atoms of carboxyl moiety has a dominant role in the drug activity. -The a conformer in which a divalent hydrogen atom is a link, has more capability in antiviral drug treatment. -The R1 conformer, as a Mg +2 chelating agent, is better than R2 conformer and thus it is more inhibitor of HIV IN.

The Study of Hydrogen Storage in Carbon Nanotubes Using Calculated Nuclear Quadrupole Coupling Constant (NQCC) Parameters (A Theoretical <I>Ab</I> <I>Initio</I> Study)

“…Similar to the many previous studies, 27 here we assumed that the nuclear electric quadrupole moments act as a simple constant or scaling parameter, and we do not parameterize it. Among the wide range of published standard values of Q 2 H , we selected Q 2 H = 2 86 mb reported by Pyykko.…”

Comparison of High Pressure-Induced Phases of Mg(AlH4)2 as Hydrogen Storage Using Ab Initio Calculated NQCC Parameters

“…The HF/3-21G computational model as implemented in the Gaussian software package has been shown to be effective for efficient and accurate calculation of deuterium NQCC tensors. [24][25][26][27] We report here the results of calculations made for the NQCC tensors using this model as implemented in the Gaussian 03. …”

“…[25][26][27] Among the wide range of published standard values of Q( 2 H), we selected Q( 2 H) = 2.86 mb reported by Pyykko. 28 It is evident that since the bond properties depend on electrons, it is possible to replace hydrogen atoms by deuterium, assuming no structural changes will occur.…”

“…[25][26][27] In this work, Al-H bond strength in various modifications of Mg(AlH 4 ) 2 unit cell was studied using calculated NQCCs. The results are shown in Table 2.…”