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类胡萝卜素的物理化学、抗氧化性质及其与叶绿素色素的光电相互作用研究。

Physicochemical, antioxidant properties of carotenoids and its optoelectronic and interaction studies with chlorophyll pigments.

机构信息

CSIR-Centre for Cellular and Molecular Biology, Hyderabad, India.

出版信息

Sci Rep. 2021 Sep 15;11(1):18365. doi: 10.1038/s41598-021-97747-w.

DOI:10.1038/s41598-021-97747-w
PMID:34526535
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8443628/
Abstract

The physicochemical and antioxidant properties of seven carotenoids: antheraxanthin, β-carotene, neoxanthin, peridinin, violaxanthin, xanthrophyll and zeaxanthin were studied by theoretical means. Then the Optoelectronic properties and interaction of chlorophyll-carotenoid complexes are analysed by TDDFT and IGMPLOT. Global reactivity descriptors for carotenoids and chlorophyll (Chla, Chlb) are calculated via conceptual density functional theory (CDFT). The higher HOMO-LUMO (HL) gap indicated structural stability of carotenoid, chlorophyll and chlorophyll-carotenoid complexes. The chemical hardness for carotenoids and Chlorophyll is found to be lower in the solvent medium than in the gas phase. Results showed that carotenoids can be used as good reactive nucleophile due to lower µ and ω. As proton affinities (PAs) are much lower than the bond dissociation enthalpies (BDEs), it is anticipated that direct antioxidant activity in these carotenoids is mainly due to the sequential proton loss electron transfer (SPLET) mechanism with dominant solvent effects. Also lower PAs of carotenoid suggest that antioxidant activity by the SPLET mechanism should be a result of a balance between proclivities to transfer protons. Reaction rate constant with Transition-State Theory (TST) were estimated for carotenoid-Chlorophyll complexes in gas phase. Time dependent Density Functional Theory (TDDFT) showed that all the chlorophyll (Chla, Chlb)-carotenoid complexes show absorption wavelength in the visible region. The lower S-T adiabatic energy gap indicated ISC transition from S to T state.

摘要

七种类胡萝卜素（叶黄素、β-胡萝卜素、玉米黄质、岩藻黄质、紫黄质、叶黄质和玉米黄质）的物理化学和抗氧化性质通过理论方法进行了研究。然后通过 TDDFT 和 IGMPLOT 分析了叶绿素-类胡萝卜素复合物的光电性质和相互作用。通过概念密度泛函理论（CDFT）计算了类胡萝卜素和叶绿素（Chla、Chlb）的全局反应性描述符。较高的 HOMO-LUMO（HL）间隙表明类胡萝卜素、叶绿素和叶绿素-类胡萝卜素复合物的结构稳定性。在溶剂介质中，类胡萝卜素和叶绿素的化学硬度比气相中低。结果表明，由于较低的µ和ω，类胡萝卜素可以作为良好的反应亲核试剂。由于质子亲和力（PAs）远低于键离解焓（BDEs），预计这些类胡萝卜素中的直接抗氧化活性主要归因于具有主导溶剂效应的顺序质子损失电子转移（SPLET）机制。较低的类胡萝卜素 PAs 表明，SPLET 机制的抗氧化活性应该是转移质子的倾向之间平衡的结果。用过渡态理论（TST）估计了气相中类胡萝卜素-叶绿素复合物的反应速率常数。时变密度泛函理论（TDDFT）表明，所有叶绿素（Chla、Chlb）-类胡萝卜素复合物在可见光区域均显示出吸收波长。较低的 S-T 绝热能隙表明 S 态到 T 态的 ISC 跃迁。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c437/8443628/8aefc4b0554a/41598_2021_97747_Fig4a_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c437/8443628/08bdb3dea51a/41598_2021_97747_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c437/8443628/e5fe0ff0837a/41598_2021_97747_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c437/8443628/e6c716ecfa0f/41598_2021_97747_Fig3a_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c437/8443628/8aefc4b0554a/41598_2021_97747_Fig4a_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c437/8443628/08bdb3dea51a/41598_2021_97747_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c437/8443628/e5fe0ff0837a/41598_2021_97747_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c437/8443628/e6c716ecfa0f/41598_2021_97747_Fig3a_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c437/8443628/8aefc4b0554a/41598_2021_97747_Fig4a_HTML.jpg

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