Molecular docking simulations of hemoglobin with acrylamide and its interference compounds in coffee sample: A preliminary study of biosensor application

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Abstract

Acrylamide (AA) is a carcinogenic compound found in food ingredients. The hemoglobin (Hb)-based AA biosensor was then developed because of biocompatibility and the capacity of Hb to join with other molecules. Hb was developed because it is an active bioreceptor protein that can bind to AA to form Hb-AA adduct. In this study, a computational study was carried out to perform molecular docking simulations for AA and other compounds to the N-terminal valine site of Hb, while both molecular interactions between the complexes and the obtained, ΔGbinding value were analyzed in this study. The results obtained in this study showed the ΔGbinding value of all interferent compounds were lower than that of AA with sodium acetate as the exception. The ΔGbinding at the residual Hb branch of valine-a, which interacted to ascorbic acid was -5.9269 kcal/mol, while to caffeine was -5.66429 kcal/mol, to glucose was -6.0497 kcal/mol, to sodium acetate was -3.6654 kcal/mol mole, and to melamine was -4.8279 kcal/mol. In the valine-β residues, ΔGbinding of ascorbic acid was -5.6727 kcal/mol, caffeine was -5.9915 kcal/mol, glucose was -6.022 kcal/mol, sodium acetate was -3.7198 kcal/mol, and melamine was -4,8021 kcal/mol. Therefore, it can be concluded that all these compounds compete with AA to bind to Hb, while AA is easier to use with Hb in the valine-a residue.

Original languageEnglish
Title of host publication3rd International Conference on Chemistry, Chemical Process and Engineering, IC3PE 2020
EditorsIs Fatimah, Won-Chun Oh, Imam Sahroni
PublisherAmerican Institute of Physics Inc.
ISBN (Electronic)9780735441262
DOIs
Publication statusPublished - 1 Sep 2021
Event3rd International Conference on Chemistry, Chemical Process and Engineering, IC3PE 2020 - Yogyakarta, Indonesia
Duration: 30 Sep 2020 → …

Publication series

NameAIP Conference Proceedings
Volume2370
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

Conference3rd International Conference on Chemistry, Chemical Process and Engineering, IC3PE 2020
Country/TerritoryIndonesia
CityYogyakarta
Period30/09/20 → …

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