Size-dependent interactions between graphene quantum dots and multidrug resistance protein (MDR-1)

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-10-03 DOI:10.1016/j.comptc.2025.115527

Mishael Gill , Isaac Macwan

引用次数: 0

Abstract

MDR-1, a cellular efflux protein responsible for the transport of drugs and other pharmaceutical therapies, is known to increase resistance to chemotherapeutics in tumor cells. This hyperactivity reduces the efficacy of cancer treatment displaying a need to discover avenues of inhibition or downregulation of MDR-1. A more broadly effective potential substrate is the graphene quantum dot (GQD), which has been identified as a single inhibitor affecting multiple transporters associated with drug resistance. This study analyzed the interactions of three different-sized GQDs with MDR-1 using molecular dynamics to understand the effect of GQD size on the adsorption of MDR-1. Several stability and energy analyses indicated an optimal GQD size of 5 × 6 nm based on the information from the number of salt bridges, Van der Waals energy and the ratio of polar to hydrophobic amino acids pointing out that this GQD size is the optimal modulatory substrate for MDR-1.

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石墨烯量子点与多药耐药蛋白（MDR-1）的大小依赖相互作用

耐多药-1是一种负责药物运输和其他药物治疗的细胞外排蛋白，已知会增加肿瘤细胞对化疗药物的耐药性。这种过度活跃降低了癌症治疗的效果，表明需要发现抑制或下调耐多药-1的途径。更广泛有效的潜在底物是石墨烯量子点（GQD），它已被确定为影响与耐药性相关的多种转运蛋白的单一抑制剂。本研究利用分子动力学分析了三种不同大小的GQD与MDR-1的相互作用，以了解GQD大小对MDR-1吸附的影响。基于盐桥数、范德华能和极性与疏水氨基酸的比值，对GQD的稳定性和能量分析表明，该GQD的最佳尺寸为5 × 6 nm，是MDR-1的最佳调节底物。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.