Determination of the Effect of Chalcogen Replacement on the Interaction Site and Transition State of the Substituted Analogues of Formaldehyde with Aldehyde Oxidase: A Density Functional Theory Approach
Journal Title: Earthline Journal of Chemical Sciences - Year 2019, Vol 2, Issue 1
Abstract
Aldehyde oxidase (AO) enzyme is known to oxidize aldehydes. One of the aldehydes, formaldehyde, is known to inhibit xanthine oxidase as it turns over. However, there is no reported data whether it behaves the same when it reacts with aldehyde oxidase. Similarly, the effect of chalcogen replacement on nucleophilic reaction and charge density distribution on the substituted analogs of formaldehyde and their behavior during catalysis has never been studied. Therefore, the research is intended to probe the most tractable substrate that interacts to the reductive half-reaction active site of AO. Therefore, a density functional theory of the B3LYP correlation functional formalism (DFT-B3LYP) methods was used to generate several parameters from the electronic structure calculations. Accordingly, the higher percentage (%) contribution to HOMO and energy barrier (kcal/mol) (0.099, -7.185040E+04) makes formaldehyde as the favored substrate for aldehyde oxidase, compared to thioformaldehyde (-0.245, -2.745113E+05) and selenoformaldehyde (-0.175, -1.529992E+06), respectively. In addition, the transition state structures for the active site bound to formaldehyde (ACT-FA), thioformaldehyde (ACT-THIO FA), and selenoformaldehyde (ACT-SELENO FA), respectively, were confirmed by one imaginary negative frequency (S-1) (-328.44, -430.266, and -624.854).
Authors and Affiliations
Tadege Belay
Keywords
Related Articles
- EP ID EP557777
- DOI 10.34198/ejcs.2119.2542
- Views 248
- Downloads 0
Application of Snail Shell Chitosan as a Bioadsorbent in Removal of Copper (II) Ions from Wastewater
Recently, various adsorbents have been employed in removing different heavy metals from wastewater particularly those that are toxic to man. This study was therefore conducted to examine the potency of chitosan obtained...
Analysis of Heavy Metal in Water used for Irrigation, Soil and Some Vegetables grown around Tin Mine Areas of Heipang District, Barkin-Ladi Local Government of Plateau State
Vegetables growing in mining areas have become a serious food safety concern because of the high levels of heavy metals always associated with mining. In this study, water used for irrigation, soil, cabbage, green pepper...
Some DADNE Embedded Push-Pull Type Structures - A DFT Study
In the present study, some diaminodinitroethylene, (geminal (FOX-7) and cis-DADNE) embedded isomeric structures (C4H2N4O6) are considered. They are consisted of a five or a six-membered ring having DADNE moiety (linked a...
Ethanol Root-extract of Sphenocentrum jollyanum Restored Altered Haematological Markers in Plasmodium berghei-infected Mice
Effect of ethanol root-extract of Sphenocentrum jollyanum on some haematological parameters in Plasmodium berghei-infected mice was carried out using a total of thirty-six albino mice. The mice were randomly assigned int...
Determination of the Effect of Chalcogen Replacement on the Interaction Site and Transition State of the Substituted Analogues of Formaldehyde with Aldehyde Oxidase: A Density Functional Theory Approach
Aldehyde oxidase (AO) enzyme is known to oxidize aldehydes. One of the aldehydes, formaldehyde, is known to inhibit xanthine oxidase as it turns over. However, there is no reported data whether it behaves the same when i...