PDF(Pubmed)
Abstract：
Rhinoviruses (RVs) cause upper respiratory tract infections and pneumonia in children and adults. These non-enveloped viruses contain viral coats of four capsid proteins: VP1, VP2, VP3, and VP4. The canyon on VP1 used cell surface receptor ICAM-1 as the site of attachment and for the internalization of viruses. To date, there has been no drug or vaccine available against RVs. In this study, bioactive natural compounds of rosemary (Salvia rosmarinus L.), which are known for their pharmacological potential, were considered to target the VP1 protein. A total of 30 bioactive natural compounds of rosemary were taken as ligands to target viral proteins. The PkCSM tool was used to detect their adherence to Lipinski\'s rule of five and the ADMET properties of the selected ligands. Further, the CB-Dock tool was used for molecular docking studies between the VP1 protein and ligands. Based on the molecular docking and ADMET profiling results, phenethyl amine (4 methoxy benzyl) was selected as the lead compound. A comparative study was performed between the lead compound and two antiviral drugs, Placonaril and Nitazoxanide, to investigate the higher potential of natural compounds over synthetic drugs. Placonaril also targets VP1 but failed in clinical trials while Nitazoxanide was examined in clinical trials against rhinoviruses. It was discovered from this study that the (4 methoxy benzyl) phenethyl amine exhibited less toxicity in comparison to other tested drugs against RVs. More research is needed to determine its potential and make it a good medication against RVs.
摘要：
鼻病毒（RV）引起儿童和成人的上呼吸道感染和肺炎。这些无包膜病毒含有四种衣壳蛋白的病毒外壳:VP1、VP2、VP3和VP4。VP1上的峡谷使用细胞表面受体ICAM-1作为附着位点并用于病毒的内化。迄今为止,目前还没有针对房车的药物或疫苗。在这项研究中,迷迭香（丹参迷迭香L.）的生物活性天然化合物，以其药理潜力而闻名，被认为是靶向VP1蛋白。共有30种迷迭香的生物活性天然化合物被用作靶向病毒蛋白的配体。PkCSM工具用于检测它们对Lipinski规则5的坚持以及所选配体的ADMET性质。Further,CB-Dock工具用于VP1蛋白和配体之间的分子对接研究。根据分子对接和ADMET分析结果,选择苯乙胺(4一甲氧基苄基)作为先导化合物。在先导化合物和两种抗病毒药物之间进行了比较研究，胎盘和硝唑尼特，研究天然化合物相对于合成药物的更高潜力。胎盘也靶向VP1，但在临床试验中失败，而硝唑尼特在针对鼻病毒的临床试验中进行了检查。从这项研究中发现,与其他测试药物相比,(4-甲氧基苄基)苯乙胺对RV表现出更低的毒性。需要更多的研究来确定其潜力，并使其成为对抗房车的良好药物。
