Tamil Selvan Silambarasan, Ganta Gurupavan Kumar
Center for Global Health Research, Saveetha Medical College and Hospitals, Saveetha Institute of Medical and Technical Sciences (SIMATS) Saveetha University, Chennai, IND.
Biochemistry, Saveetha Medical College and Hospitals, Saveetha Institute of Medical and Technical Sciences (SIMATS) Saveetha University, Chennai, IND.
Cureus. 2024 Aug 29;16(8):e68098. doi: 10.7759/cureus.68098. eCollection 2024 Aug.
Globally, the viral pandemic has spread rapidly, resulting in widespread infections. The coronavirus family (CoVs) is one of the various viral families capable of infecting mammals, causing diseases related to the gastrointestinal, neurological, and respiratory systems. Flavonoid compounds have been identified as potentially effective antiviral agents, specifically targeting the virus's nonstructural protein (NSP) 16/10. Flavonoids have also been shown to inhibit virus replication and viral attachment to host cells, making them a promising candidate for antiviral treatment. Further research is needed to understand the full potential of flavonoids as antiviral agents.
This study investigated natural compounds derived from medicinal plants using in silico screening. In addition to assessing drug-likeness, pharmacokinetics, docking, molecular dynamics simulation, bioavailability assessment, and exploration of molecular targets, the screening process entailed analyses of molecular targets and bioavailability. The molecular properties and potential antiviral efficacy of these phytochemical candidates were determined by analyzing them as drug candidates. The results of the study showed that these compounds had potential antiviral activity and could be developed as therapeutic agents. Furthermore, the study showed that the compounds had good bioavailability, suggesting that they are suitable for use as therapeutic agents.
An in silico method was used to identify flavonoid compounds for potent antiviral drug molecules against the coronavirus protein complex NSP16/10 protein. The NSP16/10 complex protein binding energy values were -6.14 for isoquercetin, -6.902 for narirutin, -6.052 for myricetin, -7.10 for hesperidin, -4.392 for silibinin, -3.997 for baicalein, -3.712 for taxifolin, and -3.321 for petunidin. Molecular dynamics simulations showed that isoquercetin, hesperidin, and narirutin flavonoids interacted with the COVID-19 virus protein complex NSP16/10 protease up to 100 nanoseconds.
在全球范围内，病毒大流行迅速蔓延，导致广泛感染。冠状病毒科（CoVs）是能够感染哺乳动物的众多病毒科之一，可引发与胃肠道、神经系统和呼吸系统相关的疾病。类黄酮化合物已被确定为潜在有效的抗病毒剂，特别是针对病毒的非结构蛋白（NSP）16/10。类黄酮还被证明可抑制病毒复制以及病毒与宿主细胞的附着，使其成为抗病毒治疗的有希望的候选药物。需要进一步研究以了解类黄酮作为抗病毒剂的全部潜力。
本研究使用计算机模拟筛选法研究了从药用植物中提取的天然化合物。除了评估类药性质、药代动力学、对接、分子动力学模拟、生物利用度评估以及分子靶点探索外，筛选过程还涉及分子靶点和生物利用度分析。通过将这些植物化学候选物作为药物候选物进行分析，确定了它们的分子性质和潜在抗病毒功效。研究结果表明，这些化合物具有潜在的抗病毒活性，可开发为治疗剂。此外，研究表明这些化合物具有良好的生物利用度，表明它们适合用作治疗剂。
使用计算机模拟方法鉴定了针对冠状病毒蛋白复合物NSP16/10蛋白的强效抗病毒药物分子的类黄酮化合物。异槲皮素与NSP16/10复合蛋白的结合能值为-6.14，柚皮苷为-6.902，杨梅素为-6.052，橙皮苷为-7.10，水飞蓟宾为-4.392，黄芩苷为-3.997，紫杉叶素为-3.712，矮牵牛素为-3.321。分子动力学模拟表明，异槲皮素、橙皮苷和柚皮苷类黄酮与COVID-19病毒蛋白复合物NSP16/10蛋白酶相互作用长达100纳秒。
