Akor Faith O, Edo Godwin D, Nelson Favour A, Johnson Abasifreke U, Iyam Solomon O, Abubakar Muhammad N, Gulack Alpha O, Ubah Chioma B, Ekpong Bassey O, Benjamin Innocent
Department of Science Laboratory Technology, University of Calabar, Calabar, Nigeria.
Department of Chemistry, University of Calabar, Calabar, Nigeria.
BMC Chem. 2024 Aug 27;18(1):156. doi: 10.1186/s13065-024-01259-3.
HIV is one of the most threatening health conditions with a highly increasing rate, affecting millions of people globally, and from its time of discovery until now, its potential cure cannot be explicitly defined. This challenge of having no/low effective drugs for the subjected virus has called for serious attention in the scientific world of virus disease therapeutics. Most of these drugs yields low effectiveness due to poor delivery; hence, there is a need for novel engineering methods for efficient delivery. In this study, two nanomaterilas (graphene; GP, and fullerene; C60) were modelled and investigated with sulfur (S), selenium (Se), and oxygen (O) atoms, to facilitate the delivery of zidovudine (ZVD). This investigation was computationally investigated using the density functional theory (DFT), calculated at B3LYP functional and Gd3bj/Def2svp level of theory. Results from the frontier molecular orbital (FMO), revealed that the GP/C60_S_ZVD complex calculated the least energy gap of 0.668 eV, thus suggesting a favourable interactions. The study of adsorption energy revealed chemisorption among all the interacting complexes wherein GP/C60_S_ZVD complex (-1.59949 eV) was highlighted as the most interacting system, thereby proving its potential for the delivery of ZVD. The outcome of this research urges that a combination of GP and C60 modified with chalcogen particularly, O, S, and Se can aid in facilitating the delivery of zidovudine.
人类免疫缺陷病毒（HIV）是最具威胁性的健康问题之一，其感染率正在急剧上升，全球数百万人受其影响。从发现至今，仍无法明确找到其潜在的治愈方法。对于这种病毒缺乏有效药物或药物效果不佳的问题，在病毒疾病治疗的科学界引起了高度关注。由于药物递送效果不佳，这些药物大多疗效较低，因此需要新的工程方法来实现高效递送。在本研究中，对两种纳米材料（石墨烯；GP，和富勒烯；C60）与硫（S）、硒（Se）和氧（O）原子进行建模和研究，以促进齐多夫定（ZVD）的递送。本研究采用密度泛函理论（DFT）进行计算研究，计算在B3LYP泛函和Gd3bj/Def2svp理论水平下进行。前线分子轨道（FMO）的结果表明，GP/C60_S_ZVD复合物计算出的最小能隙为0.668 eV，表明存在有利的相互作用。吸附能的研究揭示了所有相互作用复合物之间的化学吸附，其中GP/C60_S_ZVD复合物（-1.59949 eV）被突出显示为相互作用最强的体系，从而证明了其在递送ZVD方面的潜力。本研究结果表明，特别是用硫族元素（O、S和Se）修饰的GP和C60的组合有助于促进齐多夫定的递送。
