{"title":"抗SARS冠状病毒2型木瓜蛋白酶天然有效抑制剂的鉴定及其应用","authors":"Ankita Kandalkar, Anushka Dinesh, Sagar Nagare","doi":"10.14429/dlsj.8.17831","DOIUrl":null,"url":null,"abstract":"One of the most complicated tasks the healthcare system has faced in recent years has been the development of a curative treatment to stop the progression of the SARS CoV-2 virus. No consensus has been reached on a medical cure to slow the virus spread. From this point of view, investigating existing drugs such as SARS-CoV-2 inhibitors is an appropriate technique. With critical involvement in viral replication and host-immune suppression, Papain-like protease (PL-pro) is recognized as a key enzyme target for drug development among other SARS-CoV-2 druggable targets. Phytolignans have a wide range of physiological effects, making them an appealing drug for antiviral study. We used an insilico method to target SARS CoV-2 PL-pro with phytolignans in our investigation. The chemical structures of phytolignans were obtained from PubChem, whereas the protease structure 6WX4was obtained from the Protein Data Bank website. The PyRx software was used for molecular docking.Of all the phytolignans examined, Sesamolin has the greatest binding affinity of -8.4 kcal/mol towards PL-pro.The docking results revealed that phytolignans are potent inhibitors of the SARS-CoV-2 papain-like protease and that they may be verified further in vitro and in vivo. Our findings suggest that Sesamolin might be used as a medication to block the action of SARS CoV-2 PL-pro.","PeriodicalId":36557,"journal":{"name":"Defence Life Science Journal","volume":"1 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2023-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Identification of Potent Natural Inhibitor Against Papain Like Protease of SARS CoV 2 an in Silico Approach\",\"authors\":\"Ankita Kandalkar, Anushka Dinesh, Sagar Nagare\",\"doi\":\"10.14429/dlsj.8.17831\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"One of the most complicated tasks the healthcare system has faced in recent years has been the development of a curative treatment to stop the progression of the SARS CoV-2 virus. No consensus has been reached on a medical cure to slow the virus spread. From this point of view, investigating existing drugs such as SARS-CoV-2 inhibitors is an appropriate technique. With critical involvement in viral replication and host-immune suppression, Papain-like protease (PL-pro) is recognized as a key enzyme target for drug development among other SARS-CoV-2 druggable targets. Phytolignans have a wide range of physiological effects, making them an appealing drug for antiviral study. We used an insilico method to target SARS CoV-2 PL-pro with phytolignans in our investigation. The chemical structures of phytolignans were obtained from PubChem, whereas the protease structure 6WX4was obtained from the Protein Data Bank website. The PyRx software was used for molecular docking.Of all the phytolignans examined, Sesamolin has the greatest binding affinity of -8.4 kcal/mol towards PL-pro.The docking results revealed that phytolignans are potent inhibitors of the SARS-CoV-2 papain-like protease and that they may be verified further in vitro and in vivo. Our findings suggest that Sesamolin might be used as a medication to block the action of SARS CoV-2 PL-pro.\",\"PeriodicalId\":36557,\"journal\":{\"name\":\"Defence Life Science Journal\",\"volume\":\"1 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2023-03-10\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Defence Life Science Journal\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.14429/dlsj.8.17831\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"Pharmacology, Toxicology and Pharmaceutics\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Defence Life Science Journal","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.14429/dlsj.8.17831","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Pharmacology, Toxicology and Pharmaceutics","Score":null,"Total":0}
引用次数: 0
摘要
近年来,卫生保健系统面临的最复杂的任务之一是开发一种治愈性治疗方法,以阻止SARS CoV-2病毒的发展。目前还没有就减缓病毒传播的医学治疗方法达成共识。从这个角度来看,研究SARS-CoV-2抑制剂等现有药物是一种合适的技术。木瓜蛋白酶(PL-pro)在病毒复制和宿主免疫抑制中发挥着重要作用,被认为是其他SARS-CoV-2药物靶标中药物开发的关键酶靶标。植物木酚素具有广泛的生理作用,使其成为抗病毒研究的热门药物。在我们的研究中,我们使用了一种用植物脂素靶向SARS CoV-2 PL-pro的方法。植物脂素的化学结构来源于PubChem,蛋白酶结构6wx4来源于Protein Data Bank网站。采用PyRx软件进行分子对接。在所有植物脂素中,芝麻素对PL-pro的结合亲和力最高,为-8.4 kcal/mol。对接结果表明,植物脂素是SARS-CoV-2木瓜蛋白酶样蛋白酶的有效抑制剂,可能在体内和体外得到进一步验证。我们的研究结果表明,芝麻素可能被用作阻断SARS CoV-2 PL-pro作用的药物。
Identification of Potent Natural Inhibitor Against Papain Like Protease of SARS CoV 2 an in Silico Approach
One of the most complicated tasks the healthcare system has faced in recent years has been the development of a curative treatment to stop the progression of the SARS CoV-2 virus. No consensus has been reached on a medical cure to slow the virus spread. From this point of view, investigating existing drugs such as SARS-CoV-2 inhibitors is an appropriate technique. With critical involvement in viral replication and host-immune suppression, Papain-like protease (PL-pro) is recognized as a key enzyme target for drug development among other SARS-CoV-2 druggable targets. Phytolignans have a wide range of physiological effects, making them an appealing drug for antiviral study. We used an insilico method to target SARS CoV-2 PL-pro with phytolignans in our investigation. The chemical structures of phytolignans were obtained from PubChem, whereas the protease structure 6WX4was obtained from the Protein Data Bank website. The PyRx software was used for molecular docking.Of all the phytolignans examined, Sesamolin has the greatest binding affinity of -8.4 kcal/mol towards PL-pro.The docking results revealed that phytolignans are potent inhibitors of the SARS-CoV-2 papain-like protease and that they may be verified further in vitro and in vivo. Our findings suggest that Sesamolin might be used as a medication to block the action of SARS CoV-2 PL-pro.