Stability and binding effects of silver(I) complexes at lipoxygenase-1

Abstract

An anti-inflammatory complex of Ag(I), namely [Ag(tpp) Nevertheless, the STD spectra showed that only the complex of salicylic acid is bound to the enzyme. Molecular docking and dynamics were used to complement our study. The complexes were stabilized inside a large LOX-1 cavity by establishing a network of hydrogen bonds and steric interactions. The complex formation with salicylic acid was more favorable. The in silico results provide a plausible explanation of the experimental results, which showed that only the complex with salicylic acid enters the binding cavity.

A Comprehensive Computational Study of the Interaction between Human Serum Albumin and Fullerenes

“…The favorable van der Waals and nonpolar contributions to fullerene−HSA binding are part of a common pattern that has been also observed by our group in various protein systems, including HIV-1 PR, 88−90 renin, 91 κ-opioid receptor, 78 and LOX-1. 79 It is noted that the Coulomb electrostatics term (ΔE elec ) is relatively high in all complexes; this is in accordance with previous crystal studies of HSA−myristate in complex with the enantiomers of warfarin in IIA, where it was shown that strong electrostatic interactions were developed between the drug and polar amino acids of HSA. 85,92 Despite the indications of effective C 60 binding to HSA (conformational stability as shown in Section III.1), the fullerene core appears to disfavor complex formation (Table 2), thus implying that appropriate groups must be attached to the core to achieve strong binding.…”

“…Ligand binding in all complexes is driven mostly by van der Waals interactions, followed by the nonpolar contribution to solvation, while the total electrostatics (Δ E elec +Δ G PB ) usually has a negative effect on HSA binding (Table S3). The favorable van der Waals and nonpolar contributions to fullerene–HSA binding are part of a common pattern that has been also observed by our group in various protein systems, including HIV-1 PR, − renin, κ-opioid receptor, and LOX-1 . It is noted that the Coulomb electrostatics term (Δ E elec ) is relatively high in all complexes; this is in accordance with previous crystal studies of HSA–myristate in complex with the enantiomers of warfarin in IIA, where it was shown that strong electrostatic interactions were developed between the drug and polar amino acids of HSA. , …”

“…The electron density distribution function was computed with GAUSSIAN 09 at the MP2/6-31G* level of theory, while all bond critical points, Laplacians, and the kinetic energy were computed with AIM2000 . Details of the method are provided in refs and .…”