Maxakato Wendy, Ogbogu Miracle N, Adeleye Adebayo P, Amodu Ismail O, Benjamin Innocent, Edet Henry O
Department of Chemical Sciences, University of Johannesburg Johannesburg South Africa.
Department of Genetics and Biotechnology, University of Calabar Calabar Nigeria.
RSC Adv. 2024 Aug 28;14(37):27424-27437. doi: 10.1039/d4ra03526g. eCollection 2024 Aug 22.
Despite its effectiveness in managing the motor symptoms of Parkinson's disease, levodopa therapy is often accompanied by adverse effects that can significantly reduce patients' quality of life. Hence, the need to detect levodopa has escalated among researchers and health experts. Herein, the intricacies of levodopa adsorption were studied using newly tailored fullerene-based adsorbents. All theoretical calculations were performed using the DFT/PBE1PBE/GENECP level of theory. Having modified the surface by Pt-encapsulation followed by functionalization with a functional group (COOH, HCO, NH, NO, and OH), new materials were engineered towards levodopa adsorption. Various theoretical and computational analyses were thoroughly explored to gain insight into the electronic properties, nature of inter- and intra-molecular interactions, strength and phenomenal of adsorption, and the mechanisms of sensing. Adsorption was found to have taken place from the region of the functional groups, where adsorption strength is influenced by the varying electron-withdrawing abilities of the groups. In all cases, the adsorption phenomenon is best described as physisorption. Changes in the dimensions are attributed to the stretching vibration of the bonds on the surface. Also, the small energy gaps within a close range of 0.295 to 0.675 eV exhibited by the materials upon adsorption are an indication of semiconductors. Hence, the functionalized systems hold promise as adsorbents for levodopa molecules, offering valuable insights for future research endeavors.
尽管左旋多巴疗法在治疗帕金森病的运动症状方面有效，但它常常伴随着一些副作用，这些副作用会显著降低患者的生活质量。因此，研究人员和健康专家对检测左旋多巴的需求不断增加。在此，使用新定制的基于富勒烯的吸附剂研究了左旋多巴吸附的复杂性。所有理论计算均使用DFT/PBE1PBE/GENECP理论水平进行。通过铂包封对表面进行修饰，然后用官能团（COOH、HCO、NH、NO和OH）进行功能化，设计出了用于左旋多巴吸附的新材料。深入探索了各种理论和计算分析，以深入了解电子性质、分子间和分子内相互作用的性质、吸附强度和现象以及传感机制。发现吸附发生在官能团区域，吸附强度受官能团不同吸电子能力的影响。在所有情况下，吸附现象最好描述为物理吸附。尺寸变化归因于表面键的拉伸振动。此外，材料吸附后在0.295至0.675 eV的近距离范围内呈现的小能隙表明其为半导体。因此，功能化系统有望成为左旋多巴分子的吸附剂，为未来的研究工作提供有价值的见解。
