{"title":"一些化学药物和天然植物药物对COVID-19主要蛋白酶的分子对接、ADME和毒性研究","authors":"K. Sarkar, R. Das","doi":"10.1504/IJCBDD.2021.114099","DOIUrl":null,"url":null,"abstract":"In view of the non-availability of any secure vaccine for COVID-19 caused by SARS-CoV-2, scientists around the world have been running to develop potential inhibitors against SARS-CoV-2 The present study helps us to identify and screen best phytochemicals (chemical drugs or plant based compounds) as potent inhibitors against COVID-19 In this study, we have measured the virtual interactions of COVID-19 main protease (PDB: 6LU7) with lung cancer, bronchitis and blood thinner drugs as well as some natural plant based compounds Best docking results have been considered on the basis of disulfiram, tideglusib and shikonin Absorption, distribution, metabolism and excretion (ADME) and toxicity are also predicted for these compounds From this study, we will expect these drugs to undergo validation in human clinical trials to use as promising candidates for antiviral treatment with high potential to fight against COVID-19 © 2021 Inderscience Enterprises Ltd All rights reserved","PeriodicalId":13612,"journal":{"name":"Int. J. Comput. Biol. Drug Des.","volume":"23 1","pages":"43-63"},"PeriodicalIF":0.0000,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"Molecular docking, ADME and toxicity study of some chemical and natural plant based drugs against COVID-19 main protease\",\"authors\":\"K. Sarkar, R. Das\",\"doi\":\"10.1504/IJCBDD.2021.114099\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"In view of the non-availability of any secure vaccine for COVID-19 caused by SARS-CoV-2, scientists around the world have been running to develop potential inhibitors against SARS-CoV-2 The present study helps us to identify and screen best phytochemicals (chemical drugs or plant based compounds) as potent inhibitors against COVID-19 In this study, we have measured the virtual interactions of COVID-19 main protease (PDB: 6LU7) with lung cancer, bronchitis and blood thinner drugs as well as some natural plant based compounds Best docking results have been considered on the basis of disulfiram, tideglusib and shikonin Absorption, distribution, metabolism and excretion (ADME) and toxicity are also predicted for these compounds From this study, we will expect these drugs to undergo validation in human clinical trials to use as promising candidates for antiviral treatment with high potential to fight against COVID-19 © 2021 Inderscience Enterprises Ltd All rights reserved\",\"PeriodicalId\":13612,\"journal\":{\"name\":\"Int. J. Comput. Biol. Drug Des.\",\"volume\":\"23 1\",\"pages\":\"43-63\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2021-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Int. J. Comput. Biol. Drug Des.\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1504/IJCBDD.2021.114099\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Int. J. Comput. Biol. Drug Des.","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1504/IJCBDD.2021.114099","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 1
Molecular docking, ADME and toxicity study of some chemical and natural plant based drugs against COVID-19 main protease
In view of the non-availability of any secure vaccine for COVID-19 caused by SARS-CoV-2, scientists around the world have been running to develop potential inhibitors against SARS-CoV-2 The present study helps us to identify and screen best phytochemicals (chemical drugs or plant based compounds) as potent inhibitors against COVID-19 In this study, we have measured the virtual interactions of COVID-19 main protease (PDB: 6LU7) with lung cancer, bronchitis and blood thinner drugs as well as some natural plant based compounds Best docking results have been considered on the basis of disulfiram, tideglusib and shikonin Absorption, distribution, metabolism and excretion (ADME) and toxicity are also predicted for these compounds From this study, we will expect these drugs to undergo validation in human clinical trials to use as promising candidates for antiviral treatment with high potential to fight against COVID-19 © 2021 Inderscience Enterprises Ltd All rights reserved
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