Developing a simple box–behnken experimental design on the removal of doxorubicin anticancer drug using Fe3O4/graphene nanoribbons adsorbent,Environmental Research

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Developing a simple box–behnken experimental design on the removal of doxorubicin anticancer drug using Fe3O4/graphene nanoribbons adsorbent
Environmental Research ( IF 7.7 ) Pub Date : 2021-06-12 , DOI: 10.1016/j.envres.2021.111522
Abdolhossein Sadrnia ₁ , Yasin Orooji ₂ , Ali Behmaneshfar ₃ , Rozhin Darabi ₄ , Donya Maghsoudlou Kamali ₅ , Hassan Karimi-Maleh ₆ , Francis Opoku ₇ , Penny Poomani Govender ₇

Affiliation

Department of Industrial Engineering, Quchan University of Technology, Quchan, Iran.
College of Materials Science and Engineering, Nanjing Forestry University, 159 Longpan Road, Nanjing, 210037, China; Co-Innovation Center of Efficient Processing and Utilization of Forest Resources, Nanjing Forestry University, Nanjing, 210037, China.
Department of Industrial Engineering, Najafabad Branch, Islamic Azad University, Najafabad, Iran.
Department of Analytical Chemistry, Faculty of Chemistry, University of Kashan, Kashan, Iran.
Department of Food Science and Technology, Ayatollah Amoli Branch, Islamic Azad University, Amol, Iran.
School of Resources and Environment, University of Electronic Science and Technology of China, P.O. Box 611731, Xiyuan Ave, Chengdu, China; Department of Chemical Engineering and Energy, Laboratory of Nanotechnology, Quchan University of Technology, Quchan, Iran; Department of Chemical Sciences (formerly Department of Applied Chemistry), University of Johannesburg, P.O. Box 17011, Doornfontein Campus, Johannesburg, 2028, South Africa.
Department of Chemical Sciences (formerly Department of Applied Chemistry), University of Johannesburg, P.O. Box 17011, Doornfontein Campus, Johannesburg, 2028, South Africa.

This paper aims to develop a Box–Behnken experimental design system to optimize the removal process of doxorubicin anticancer drugs. For this goal, FeO/graphene nanoribbons was selected as adsorbent and removal of doxorubicin anticancer drug optimized using Box–Behnken experimental design with a selection of four effective factors. A three-level, four-factor Box–Behnken experimental design was used to assess the relationship between removal percentage as a dependent variable with adsorption weight (0.0015–0.01 mg), pH (3–9), temperature (15–45 °C) and time (1–15 min) as independent variables. Optimized condition by Behnken experimental design (pH = 7.36; time = 15 min; adsorbent weight = 0.01 mg and temperature = 29.26 °C) improved removal of doxorubicin anticancer drug about 99.2% in aqueous solution. The dynamic behavior, adsorption properties and mechanism of doxorubicin molecule on FeO/graphene nanoribbon were investigated based on molecular dynamics (AIMD) simulations and density functional theory calculations with dispersion corrections. A closer inspection of the adsorption configurations and binding energies revealed that π-π interactions were the driving force when the doxorubicin molecule adsorbed on FeO/graphene nanoribbon. The observed negative adsorption energy signifies a favourable and exothermic adsorption process of the various adsorbate-substrate systems. Besides, AIMD and phonon dispersion calculations confirm the dynamic stability of FeO/graphene nanoribbon.

中文翻译：

使用 Fe3O4/石墨烯纳米带吸附剂开发去除阿霉素抗癌药物的简单箱式实验设计

本文旨在开发 Box-Behnken 实验设计系统来优化阿霉素抗癌药物的去除过程。为此，选择 Fe3O/石墨烯纳米带作为吸附剂，并使用 Box-Behnken 实验设计优化了阿霉素抗癌药物的去除，并选择了四个有效因素。采用三水平、四因素 Box–Behnken 实验设计来评估作为因变量的去除百分比与吸附重量 (0.0015–0.01 mg)、pH (3–9)、温度 (15–45 °C) 之间的关系）和时间（1-15 分钟）作为自变量。 Behnken 实验设计优化的条件（pH = 7.36；时间 = 15 分钟；吸附剂重量 = 0.01 mg，温度 = 29.26 °C）改善了水溶液中阿霉素抗癌药物的去除率约 99.2%。基于分子动力学（AIMD）模拟和色散校正的密度泛函理论计算，研究了阿霉素分子在 Fe3O/石墨烯纳米带上的动态行为、吸附性质和机制。对吸附构型和结合能的仔细检查表明，当阿霉素分子吸附在 Fe3O/石墨烯纳米带上时，π-π 相互作用是驱动力。观察到的负吸附能表明各种吸附物-底物系统的有利且放热的吸附过程。此外，AIMD和声子色散计算证实了Fe3O/石墨烯纳米带的动态稳定性。

更新日期：2021-06-12

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