Department of Chemistry, School of Science, ITM SLS Baroda University, Vadodara, India.
J Basic Clin Physiol Pharmacol. 2021 Feb 17;32(3):197-214. doi: 10.1515/jbcpp-2020-0262.
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).
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).
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.
Hence, It is proposed that these four oxindole derivatives have good potential as a new drug against coronavirus as possible therapeutic agents.
目前，COVID-19 大流行使全球形势恶化，引起了全球关注。美国是感染这种疾病患者数量最多的国家，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，但仍未发现治愈 COVID-19 的有效疫苗或药物。因此，许多类型的研究都指定基于计算机的研究，如蛋白质-配体相互作用、结构动力学和化学生物建模，是最佳选择，因为它具有成本低和节省时间的特点。在这里，选择了吲哚酮衍生物进行对接，因为它们具有广泛的药理学应用，如抗病毒、抗糖尿病、抗炎等。对 COVID-19 Mpro 蛋白结晶结构进行了 30 种吲哚酮衍生物的对接。
使用 Molegro Virtual Docker v.7.0.0 (MVD) 执行对接、相互作用和配体与蛋白质结构的结合过程，并使用 Molegro Molecular Viewer v.7.0.0 (MMV) 进行可视化。
在 30 种衍生物中，OD-22 配体、OD-16 配体、OD-4 配体和 OD-9 配体（吲哚酮衍生物）与 COVID-19 的结果显示出更好的空间相互作用和氢键。除此之外，与正在临床试验中的现有药物相比，这四种化合物的比较研究显示出在 MolDock 得分、氢键和空间相互作用方面的结果较好。
因此，建议这四种吲哚酮衍生物作为针对冠状病毒的新药具有良好的潜力，可作为潜在的治疗剂。
