In-silico modelling of fullerene and fullerene adsorbed by nO2 molecules (n(O2)@Cm with n = 1, 2, 4 and m = 48 and 60) as potential SARS-CoV-2 inhibitors,Bulletin of Materials Science

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In-silico modelling of fullerene and fullerene adsorbed by nO2 molecules (n(O2)@Cm with n = 1, 2, 4 and m = 48 and 60) as potential SARS-CoV-2 inhibitors
Bulletin of Materials Science ( IF 1.9 ) Pub Date : 2021-07-27 , DOI: 10.1007/s12034-021-02505-3
Meziane Brahimi ₁ , Yassamina Arbia ₁ , Khaled Djebbari ₁ , Djamila SELLAM ₂ , Afaf Bouchoucha ₃ , Hadjer Merazka ₃ , Radia Bagtache ₄ , Khaldoun Bachari ₅ , Oualid Talhi ₅

Affiliation

Abstract

COVID-19 pandemic started more than a year ago and has infected more than 115 million of people from ~210 countries and >2.5 million of deaths worldwide being reported without any commercial and effective treatment or vaccine being yet released. However, recent studies on nanomaterials such as fullerenes, carbon nanotubes and graphene showed that they possess anti-inflammatory, antiviral, anti-oxidant and anti-HIV properties. Herein, the interactions which established between the fullerenes C_m (m = 48, 60, 70, 80, 84 and 86) and the spike protein (SP) of SARS-CoV-2 and the human ACE2 receptor have been investigated based on the density functional theory (DFT) method with the CAM-B3LYP functional and the 6-31G* basis. The results of this study show that C48 exhibited as potential inhibitor of SARS-CoV-2. Because of the presence of heteroatoms on the surface of fullerenes which systematically reduce energy gaps, which in turn increase their reactivities. The oxygen adsorbed by fullerenes increases the number of non-covalent contacts and involves a large number of hydrogen bonds, while decreasing the binding energies. Thus, the hACE2-SP-4O₂@C60 complex is strongly recommended for inhibiting SARS-CoV-2 in the final phase of contamination.

Graphic abstract

Stabilizing interactions between fullerenes and the spike protein of SARS-CoV-2.

中文翻译：

作为潜在 SARS-CoV-2 抑制剂的富勒烯和被 nO2 分子（n(O2)@Cm，n = 1、2、4 和 m = 48 和 60）吸附的富勒烯的计算机模拟

摘要

COVID-19 大流行始于一年多前，已经感染了来自约 210 个国家的超过 1.15 亿人，据报道全球有超过 250 万人死亡，但尚未发布任何商业有效的治疗方法或疫苗。然而，最近对富勒烯、碳纳米管和石墨烯等纳米材料的研究表明，它们具有抗炎、抗病毒、抗氧化和抗 HIV 的特性。在此，富勒烯C _m ( m= 48、60、70、80、84 和 86) 以及 SARS-CoV-2 和人 ACE2 受体的刺突蛋白 (SP) 已基于具有 CAM-B3LYP 功能的密度泛函理论 (DFT) 方法进行了研究和 6-31G* 基础。这项研究的结果表明，C48 是 SARS-CoV-2 的潜在抑制剂。由于富勒烯表面存在杂原子，它们系统地减小了能隙，进而增加了它们的反应性。富勒烯吸附的氧增加了非共价接触的数量并涉及大量的氢键，同时降低了结合能。因此，强烈推荐hACE2-SP-4O ₂ @C60 复合物用于在污染的最后阶段抑制 SARS-CoV-2。