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HO● ‐ initiated oxidation of isoleucine amino acid in the aqueous phase

Vietnam journal of chemistry, 2023-07, Vol.61, p.37-44 [Peer Reviewed Journal]

2023 Vietnam Academy of Science and Technology, Hanoi & Wiley‐VCH GmbH ;ISSN: 0866-7144 ;EISSN: 2572-8288 ;DOI: 10.1002/vjch.202200210

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  • Title:
    HO● ‐ initiated oxidation of isoleucine amino acid in the aqueous phase
  • Author: Lan, Nguyen Thi Huong ; Hieu, Truong Dinh ; Chinh, Ngo Thi ; Le Anh, Nguyen Thi ; Nhi, Pham Thi Yen ; Quang, Dao Duy
  • Subjects: Amino acid ; DFT ; free radical ; hydrogen transfer ; kinetics ; oxidation ; SET
  • Is Part Of: Vietnam journal of chemistry, 2023-07, Vol.61, p.37-44
  • Description: Protein damage by the direct oxidative attack on amino acid side chains is considered the main cause of human aging and diseases. Therefore, a better understanding of the oxidation process is necessary for screening and designing new drugs. In this work, the oxidation of L‐isoleucine (Ile) by HO● radical was mechanistically and kinetically studied using M05‐2X/6‐311++G(3df,3pd)//M05‐2X/6‐311++G(d,p) level of theory. All possible hydrogen transfer (HT) and single electron transfer (SET) reactions are considered in the aqueous phase. The results showed that the overall diffusion‐controlled rate constant is equal to 4.82×109 M‐1s‐1 at 298.15K. The zwitterionic form is the main existing form that plays an essential role in the HO● ‐ initiated oxidation of Ile (99.98%). The most preponderant reactions are found at C6‐H (36.19%) and C8‐H (37.77%) positions. Finally, the influence of temperature on the overall rate is also evaluated.
  • Publisher: Weinheim: WILEY‐VCH Verlag GmbH & Co. KGaA
  • Language: English
  • Identifier: ISSN: 0866-7144
    EISSN: 2572-8288
    DOI: 10.1002/vjch.202200210
  • Source: Alma/SFX Local Collection
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