How do Photoswitchable Lipids Influence the Intercalation of Anticancer Drug in Lipid Membrane? Investigation using Molecular Dynamics Simulation.

IF 3.5 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Chemistry - An Asian Journal Pub Date : 2024-07-01 DOI:10.1002/asia.202400416

Abhay Kumar, Archita Maiti, Sahil Verma, Snehasis Daschakraborty

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Abstract

Photoswitchable lipids, particularly azobenzene-derivatized phosphatidylcholine (azoPC) lipids, offer a unique mechanism for reversible modification of membrane properties upon exposure to ultraviolet (UV) radiation. Through all-atom molecular dynamics simulations, we explore how UV irradiation-induced trans-to-cis photoisomerization (TCPI) of AzoPC lipid influences the structure and dynamics of a lipid membrane, composed of dipalmitoylphosphatidylcholine (DPPC) and cholesterol with similar composition to that of the DOXIL®. Structural and dynamical analyses of two states of the membrane, 'dark' state (containing cis-azoPC lipid) and 'bright' state (containing 85 % cis-azoPC and 15 % trans-azoPC lipids) reveal that the TCPI reduces membrane packing density and increases diffusivity of lipids. We have demonstrated an enhanced intercalation of doxorubicin (DOX), an anticancer drug, in the 'bright' state of the membrane compared to that in the 'dark' state. This study - elucidating the complex interplay between lipid composition, photoswitching, and lipid-drug interactions - contributes to the design of lipid-based systems for targeted drug delivery and biomedical applications.

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光开关脂质如何影响抗癌药物在脂膜中的相互结合？分子动力学模拟研究。

光开关脂质，尤其是偶氮苯衍生磷脂酰胆碱（AzoPC）脂质，提供了一种独特的机制，可在紫外线（UV）辐射下可逆地改变膜特性。通过全原子分子动力学模拟，我们探索了紫外线照射诱导的偶氮磷脂反式-顺式光异构化（TCPI）如何影响由二棕榈酰基磷脂酰胆碱（DPPC）和胆固醇组成的脂膜的结构和动力学。对膜的两种状态，即 "暗 "态（含有顺式偶氮苯基氯化石蜡脂质）和 "亮 "态（含有 85% 顺式偶氮苯基氯化石蜡和 15% 反式偶氮苯基氯化石蜡脂质）进行的结构和动力学分析表明，TCPI 降低了膜的堆积密度，增加了脂质的扩散性。我们已经证明，与 "暗 "膜相比，"亮 "膜状态下抗癌药物多柔比星（DOX）的闰化作用更强。这项研究阐明了脂质成分、光开关和脂质-药物相互作用之间复杂的相互作用，有助于设计用于靶向药物输送和生物医学应用的脂质系统。

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来源期刊

Chemistry - An Asian Journal 化学-化学综合

CiteScore

7.00

自引率

2.40%

发文量

535

审稿时长

1.3 months

期刊介绍： Chemistry—An Asian Journal is an international high-impact journal for chemistry in its broadest sense. The journal covers all aspects of chemistry from biochemistry through organic and inorganic chemistry to physical chemistry, including interdisciplinary topics. Chemistry—An Asian Journal publishes Full Papers, Communications, and Focus Reviews. A professional editorial team headed by Dr. Theresa Kueckmann and an Editorial Board (headed by Professor Susumu Kitagawa) ensure the highest quality of the peer-review process, the contents and the production of the journal. Chemistry—An Asian Journal is published on behalf of the Asian Chemical Editorial Society (ACES), an association of numerous Asian chemical societies, and supported by the Gesellschaft Deutscher Chemiker (GDCh, German Chemical Society), ChemPubSoc Europe, and the Federation of Asian Chemical Societies (FACS).

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