Enantiorecognition in a multi-component environment

被引：0

作者：

Mazurkiewicz, Joanna ^{[1
,2
]}

Stanek, Ewa ^{[2
,3
]}

Maximiano, Pedro ^{[4
]}

Ferreira, Tiago H. ^{[4
]}

Karpiel, Marta ^{[1
,2
]}

Buda, Szymon ^{[1
]}

Kalinowska-Tluscik, Justyna ^{[1
]}

Simoes, Pedro N. ^{[4
]}

Reva, Igor ^{[4
]}

Kaczor, Agnieszka ^{[1
]}

机构：

[1] Jagiellonian Univ, Fac Chem, 2 Gronostajowa Str, PL-30387 Krakow, Poland

[2] Jagiellonian Univ, Doctoral Sch Exact & Nat Sci, 11 Lojasiewicza Str, PL-30348 Krakow, Poland

[3] Jagiellonian Univ, Jagiellonian Ctr Expt Therapeut JCET, 14 Bobrzynskiego Str, PL-30348 Krakow, Poland

[4] Univ Coimbra, Dept Chem Engn, CERES, R Silvio Lima, P-3030790 Coimbra, Portugal

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2025年 / 27卷 / 09期

关键词：

MOLECULAR-ORBITAL METHODS; BASIS-SET; APPROXIMATION; ASTAXANTHIN; ENERGIES; DYNAMICS; BINDING; BOVINE;

D O I：

10.1039/d5cp00022j

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We demonstrate that enantiopreference in the binding of S,S over R,R astaxanthin (AXT) to albumin manifests itself only for racemic (but not enantiopure) carotenoids. The observed enantioselectivity is rationalized using chiroptical spectroscopies supported by molecular docking, molecular dynamics and quantum-chemical calculations. These methods offer a plausible explanation for the observed enantiopreference, as they reveal a unique binding mode of the (3S,3 ' S)-AXT form with the protein in contrast to multiple (random) possibilities for albumin binding with the (3R,3 ' R)-AXT, and also a higher interaction energy of the latter enantiomer with the protein.

引用

页码：4905 / 4914

页数：10

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