目标:目前,COVID-19的流行使全球局势恶化,并受到全球关注。美利坚合众国感染这种疾病的患者人数最多,其次是巴西,俄罗斯,印度和许多其他国家。此外,正在进行大量研究以寻找有效的疫苗或药物,但仍然,没有发现有效的疫苗或药物可以治愈COVID-19。因此,许多类型的研究都指定为基于计算机的研究,如蛋白质-配体相互作用,结构动力学,和chembio建模是最好的选择,由于其低成本和节省时间的特点。这里,羟吲哚衍生物被选择用于对接,因为它们巨大的药理应用,如抗病毒,抗糖尿病药,抗炎,等等。30种羟吲哚衍生物在蛋白质(COVID-19Mpro)结晶结构上的分子对接。
方法:对接的过程,互动,使用MolegroVirtualDockerv.7.0.0(MVD)执行了配体与蛋白质的结构结合,并通过MolegroMolecularViewerv.7.0.0(MMV)可视化了用法。
结果:在30个衍生物中,结果表明,OD-22配体之间的空间相互作用和氢键更好,OD-16配体,OD-4配体,和OD-9配体(羟吲哚衍生物)与COVID-19。除此之外,这四种化合物与正在进行临床试验的现有药物的比较研究显示,就其MolDock评分而言,结果相对较好,H-键和空间相互作用。
结论:因此,提出了这四种羟吲哚衍生物作为抗冠状病毒的新药作为可能的治疗剂具有良好的潜力。
OBJECTIVE: Presently, the pandemic of COVID-19 has worsened the situation worldwide and received global attention. The United States of America have the highest numbers of a patient infected by this disease followed by Brazil, Russia, India and many other countries. Moreover, lots of research is going on to find out effective vaccines or medicine, but still, no potent vaccine or drug is discovered to cure COVID-19. As a consequence, many types of research have designated that computer-based studies, such as protein-ligand interactions, structural dynamics, and chembio modeling are the finest choice due to its low cost and time-saving features. Here, oxindole derivatives have been chosen for docking because of their immense pharmacological applications like antiviral, antidiabetic, anti-inflammatory, and so on. Molecular docking of 30 oxindole derivatives done on the crystallized structure of the protein (COVID-19 Mpro).
METHODS: The process of docking, interaction, and binding the structure of ligand with protein has executed using Molegro Virtual Docker v.7.0.0 (MVD) and visualized the usage by Molegro Molecular Viewer v.7.0.0 (MMV).
RESULTS: Among the 30 derivatives, the outcomes depicted better steric interaction and hydrogen bonding amongst OD-22 ligand, OD-16 ligand, OD-4 ligand, and OD-9 ligand (oxindole derivatives) with COVID-19. In addition to this, the comparative
study of these four compounds with existing drugs that are under clinical trials shows comparatively good results in terms of its MolDock scores, H-bonding and steric interactions.
CONCLUSIONS: Hence, It is proposed that these four oxindole derivatives have good potential as a new drug against coronavirus as possible therapeutic agents.