Comparison and analysis on the serum‐binding characteristics of aspirin–zinc complex and aspirin

Abstract

This study was designed to compare the protein-binding characteristics of aspirin-zinc complex (AZN) with those of aspirin itself. AZN was synthesized and interacted with a model transport protein, human serum albumin (HSA). Three-dimensional fluorescence, ultraviolet-visible and circular dichroism (CD) spectra were used to characterize the interaction of AZN with HSA under physiological conditions. The interaction mechanism was explored using a fluorescence quenching method and thermodynamic calculation. The binding site and binding locality of AZN on HSA were demonstrated using a fluorescence probe technique and Förster non-radiation energy transfer theory. Synchronous fluorescence and CD spectra were employed to reveal the effect of AZN on the native conformation of the protein. The HSA-binding results for AZN were compared with those for aspirin under consistent experimental conditions, and indicated that aspirin acts as a guide in AZN when binding to Sudlow's site I, in subdomain IIA of the HSA molecule. Moreover, compared with aspirin, AZN showed greater observed binding constants with, but smaller changes in the α-helicity of, HSA, which proved that AZN might be easier to transport and have less toxicity in vivo.

Computational and Pharmacokinetic Investigation of Some Heterocyclic Amide Derivatives as Cyclooxygenase Inhibitors: An In-Silico Approach

“…As a standard, the molecular orbital study of attached aromatic ring systems, the UV-visible spectra analysis utilizing time-dependent density functional theory (TD-DFT) method ensures the balance between precision and computational cost. Table S2 In this research, it is found that all amide derivatives (3-6) have more reaction sites than that of the standard drugs aspirin (1) and ibuprofen (2), which is confirmed by their lower excitation energies corresponding to their HOMO-LUMO energy space, hence enhanced the reactivity and minimized the kinetic stability of molecules. 57…”

“…The Lipinski principles (rule of five) state that drug-like molecules must have five characteristics, such as a drug molecule should have -(i) less than 5 hydrogen bond donors (HBD), (ii) less than 10 hydrogen bond acceptors (HBA), (iii) more than three number of rotatable bonds (NBR), (iv) molecular mass (MW) less than 500 Daltons, and (v) octanol-water partition coefficient (log Po/w) is not greater than 5. 64 Table 3 summarizes the violations of the Lipinski rule, HBD, HBA, NBR, MW, log Po/w, log S, and heterocyclic amide derivatives (3-6) with aspirin (1) and ibuprofen (2). In this study, it is found that all tested amide analogues 3-6 follow Lipinski rule.…”

“…It should be mentioned that reduce the energy gap Δԑ, increases the chemical reactivity. 58,59 In this study, in Table 2 shows that all heterocyclic amide analogue 3-6 are comparativelay more reactive than that of the standard drugs aspirin (1) and ibuprofen (2). Figure 3 displays a DOS plot with HOMO-LUMO gaps (Δԑ) of 4 and 6.…”

“…The biological action of aspirin has been investigated previously. [1][2][3] Additionally, Ibuprofen is also one of the widely utilized and most frequently prescribed NSAID. 4,5 Both aspirin and ibuprofen are inclusive inhibitor of cyclooxygenase-1 (COX-1) and also Cyclooxygenase-2 (COX-2).…”

Spectroscopic and computational exploration of hypoxanthine riboside interacting with plasma albumin

“…Based on the meaning of physical quantities in equations – and our practical experimental conditions, the values 2/3, 1.336 and 0.118 could be adopted for the K 2 , N , and ф , respectively . Finally, characteristic parameters in equations were calculated to be: J = 5.866 × 10 −18 L mol −1 cm 3 , R 0 = 0.71 nm, E = 0.01 and r = 1.53 nm.…”