DFT and molecular dynamics studies of astaxanthin-metal ions (Cu2+ and Zn2+) complex to prevent glycated human serum albumin from possible unfolding

Syahputra Wibowo; Sri Widyarti; Akhmad Sabarudin; Djoko Wahono Soeatmadji; Sutiman Bambang Sumitro

doi:10.1016/j.heliyon.2021.e06548

DFT and molecular dynamics studies of astaxanthin-metal ions (Cu²⁺ and Zn²⁺) complex to prevent glycated human serum albumin from possible unfolding

Syahputra Wibowo
, Sri Widyarti
, Akhmad Sabarudin
, Djoko Wahono Soeatmadji
, Sutiman Bambang Sumitro^*

^*Corresponding author for this work

Faculty of Mathematics and Natural Sciences

Research output: Contribution to journal › Article › peer-review

27 Citations (Scopus)

Abstract

Astaxanthin, Density Functional Theory, Gaussian 09W, Molecular Dynamics Simulation, Transition Metal Ions.

Original language	English
Article number	e06548
Journal	Heliyon
Volume	7
Issue number	3
DOIs	https://doi.org/10.1016/j.heliyon.2021.e06548
Publication status	Published - Mar 2021

Keywords

Astaxanthin
Density functional theory
Gaussian 09W
Molecular dynamics simulation
Transition metal ions

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10.1016/j.heliyon.2021.e06548

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title = "DFT and molecular dynamics studies of astaxanthin-metal ions (Cu2+ and Zn2+) complex to prevent glycated human serum albumin from possible unfolding",

abstract = "Astaxanthin, Density Functional Theory, Gaussian 09W, Molecular Dynamics Simulation, Transition Metal Ions.",

keywords = "Astaxanthin, Density functional theory, Gaussian 09W, Molecular dynamics simulation, Transition metal ions",

author = "Syahputra Wibowo and Sri Widyarti and Akhmad Sabarudin and Soeatmadji, \{Djoko Wahono\} and Sumitro, \{Sutiman Bambang\}",

note = "Publisher Copyright: {\textcopyright} 2021 The Author(s)",

year = "2021",

month = mar,

doi = "10.1016/j.heliyon.2021.e06548",

language = "English",

volume = "7",

journal = "Heliyon",

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TY - JOUR

T1 - DFT and molecular dynamics studies of astaxanthin-metal ions (Cu2+ and Zn2+) complex to prevent glycated human serum albumin from possible unfolding

AU - Wibowo, Syahputra

AU - Widyarti, Sri

AU - Sabarudin, Akhmad

AU - Soeatmadji, Djoko Wahono

AU - Sumitro, Sutiman Bambang

PY - 2021/3

Y1 - 2021/3

N2 - Astaxanthin, Density Functional Theory, Gaussian 09W, Molecular Dynamics Simulation, Transition Metal Ions.

AB - Astaxanthin, Density Functional Theory, Gaussian 09W, Molecular Dynamics Simulation, Transition Metal Ions.

KW - Astaxanthin

KW - Density functional theory

KW - Gaussian 09W

KW - Molecular dynamics simulation

KW - Transition metal ions

UR - https://www.scopus.com/pages/publications/85102861015

U2 - 10.1016/j.heliyon.2021.e06548

DO - 10.1016/j.heliyon.2021.e06548

M3 - Article

AN - SCOPUS:85102861015

SN - 2405-8440

VL - 7

JO - Heliyon

JF - Heliyon

IS - 3

M1 - e06548

ER -

DFT and molecular dynamics studies of astaxanthin-metal ions (Cu²⁺ and Zn²⁺) complex to prevent glycated human serum albumin from possible unfolding

Abstract

Keywords

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