Adsorption of melphalan anticancer drug on the surface of fullerene (C24): a comprehensive DFT study

IF 1.4 Q4 NANOSCIENCE & NANOTECHNOLOGY
Elaheh Sadat Mirkamali, R. Ahmadi, Khadijah Kalateh, G. Zarei
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引用次数: 5

Abstract

Objective (s): The present study aimed to assess the adsorption of fullerene C24 with Melphalan anticancer agent in a solvent phase (water) at the B3LYP/6-31G (d) theoretical level.Materials and Methods: Initially, the structures of Melphalan and fullerene complexes were optimized in four configurations. Afterwards, IR calculations and molecular orbital analysis were performed. In addition, some important parameters were assessed, including the adsorption energy, Gibbs free energy changes (ΔGad), enthalpy (ΔHad) variations, thermodynamic equilibrium constant, specific heat capacity, chemical hardness, energy gap, and electrophilicity. Results: According to the results, Gibbs free energy changes (ΔGad), enthalpy (ΔHad) variations, III-Isomer, and IV-Isomer were negatives at various temperatures, while for I-Isomer and II-Isomer were positives throughout the temperature range of 298.15-310.15 K.Conclusion: Since according to the obtained results for adsorption of Melphalan on the C24 in , III-Isomer, and IV-Isomer were spontaneous at various temperatures, while I-Isomer and II-Isomer were not spontaneous throughout the temperature range of 298.15-310.15 K.Conclusion: Since the adsorption of Melphalan with fullerene C24 is spontaneous. Moreover, the effects of temperature on thermodynamic parameters were investigated, and the calculated specific heat capacity values indicated that C24 could be utilized as a sensing material in the construction of thermal biosensors for Melphalan determination.
抗癌药物melphalan在富勒烯(C24)表面的吸附:一项全面的DFT研究
目的:在B3LYP/6-31G (d)理论水平上考察Melphalan抗癌剂在溶剂相(水)中对富勒烯C24的吸附。材料与方法:首先,优化了美法兰和富勒烯配合物的四种构型。然后进行红外光谱计算和分子轨道分析。此外,还对吸附能、吉布斯自由能变化(ΔGad)、焓(ΔHad)变化、热力学平衡常数、比热容、化学硬度、能隙和亲电性等重要参数进行了评价。结果:在298.15 ~ 310.15 K范围内,吉布斯自由能变化(ΔGad)、焓变化(ΔHad)、iii -异构体和iv -异构体在不同温度下均为负,i -异构体和ii -异构体在298.15 ~ 310.15 K范围内均为正。结论:由于得到的结果表明,Melphalan在C24 in、iii -异构体和iv -异构体上的吸附在不同温度下都是自发的,而i -异构体和ii -异构体在298.15 ~ 310.15 K的温度范围内都不是自发的。结论:富勒烯C24对美法兰的吸附是自发的。此外,研究了温度对热力学参数的影响,计算出的比热容值表明C24可以作为一种传感材料用于构建热生物传感器来测定Melphalan。
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
Nanomedicine Journal
Nanomedicine Journal NANOSCIENCE & NANOTECHNOLOGY-
CiteScore
3.40
自引率
0.00%
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审稿时长
12 weeks
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