{"title":"针对 COVID-19 主要蛋白酶 (Mpro) (6LU7, 6M03) 的一些新型色烯并[4',3'-b]吡喃并[6,5-d]嘧啶衍生物的合成和 Docking 研究。","authors":"Radineh Motamedi, Safieh Soufian, Zahra Rostami Ghalhar, Mahdiyeh Jalali, Hooman Rahimi","doi":"10.2174/1573409919666230529125038","DOIUrl":null,"url":null,"abstract":"<p><strong>Aims: </strong>In this work, some new chromeno[4',3'-b]pyrano[6,5-d]pyrimidines,3-amino and 3-methyl-5-aryl-4-imino-5(H)-chromeno[4',3'-b]pyrano[6,5-d]pyrimidine-6-ones derivatives were synthesized.</p><p><strong>Background: </strong>Chromenopyrimidines have attracted significant attention recently because of their activities, such as antiviral and cytotoxic activity.</p><p><strong>Objective: </strong>All synthesized compounds were characterized using IR, <sup>1</sup>H-NMR, Mass Spectroscopy, and elemental analysis data.</p><p><strong>Methods: </strong>Molecular docking studies were carried out to determine the inhibitory action of studied ligands against the Main Protease (6LU7, 6m03) of coronavirus (COVID-19). Moreover, the Lipinski Rule parameters were calculated for the synthesized compounds.</p><p><strong>Results: </strong>The result of the docking studies showed a significant inhibitory action against the Main protease (M<sup>pro</sup>) of SARS-CoV-2, and the binding energy (ΔG) values of the ligands against the protein (6LU7, 6M03) are -7.8 to -9.9 Kcal/mole.</p><p><strong>Conclusion: </strong>It may conclude that some ligands were likely to be considered lead-like against the main protease of SARS-CoV-2.</p>","PeriodicalId":10886,"journal":{"name":"Current computer-aided drug design","volume":" ","pages":"551-563"},"PeriodicalIF":1.5000,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Synthesis, Docking Study of Some Novel Chromeno[4',3'-b]Pyrano [6,5-d]Pyrimidine Derivatives Against COVID-19 Main Protease (Mpro) (6LU7, 6M03).\",\"authors\":\"Radineh Motamedi, Safieh Soufian, Zahra Rostami Ghalhar, Mahdiyeh Jalali, Hooman Rahimi\",\"doi\":\"10.2174/1573409919666230529125038\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><strong>Aims: </strong>In this work, some new chromeno[4',3'-b]pyrano[6,5-d]pyrimidines,3-amino and 3-methyl-5-aryl-4-imino-5(H)-chromeno[4',3'-b]pyrano[6,5-d]pyrimidine-6-ones derivatives were synthesized.</p><p><strong>Background: </strong>Chromenopyrimidines have attracted significant attention recently because of their activities, such as antiviral and cytotoxic activity.</p><p><strong>Objective: </strong>All synthesized compounds were characterized using IR, <sup>1</sup>H-NMR, Mass Spectroscopy, and elemental analysis data.</p><p><strong>Methods: </strong>Molecular docking studies were carried out to determine the inhibitory action of studied ligands against the Main Protease (6LU7, 6m03) of coronavirus (COVID-19). Moreover, the Lipinski Rule parameters were calculated for the synthesized compounds.</p><p><strong>Results: </strong>The result of the docking studies showed a significant inhibitory action against the Main protease (M<sup>pro</sup>) of SARS-CoV-2, and the binding energy (ΔG) values of the ligands against the protein (6LU7, 6M03) are -7.8 to -9.9 Kcal/mole.</p><p><strong>Conclusion: </strong>It may conclude that some ligands were likely to be considered lead-like against the main protease of SARS-CoV-2.</p>\",\"PeriodicalId\":10886,\"journal\":{\"name\":\"Current computer-aided drug design\",\"volume\":\" \",\"pages\":\"551-563\"},\"PeriodicalIF\":1.5000,\"publicationDate\":\"2024-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Current computer-aided drug design\",\"FirstCategoryId\":\"3\",\"ListUrlMain\":\"https://doi.org/10.2174/1573409919666230529125038\",\"RegionNum\":4,\"RegionCategory\":\"医学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, MEDICINAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Current computer-aided drug design","FirstCategoryId":"3","ListUrlMain":"https://doi.org/10.2174/1573409919666230529125038","RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, MEDICINAL","Score":null,"Total":0}
Synthesis, Docking Study of Some Novel Chromeno[4',3'-b]Pyrano [6,5-d]Pyrimidine Derivatives Against COVID-19 Main Protease (Mpro) (6LU7, 6M03).
Aims: In this work, some new chromeno[4',3'-b]pyrano[6,5-d]pyrimidines,3-amino and 3-methyl-5-aryl-4-imino-5(H)-chromeno[4',3'-b]pyrano[6,5-d]pyrimidine-6-ones derivatives were synthesized.
Background: Chromenopyrimidines have attracted significant attention recently because of their activities, such as antiviral and cytotoxic activity.
Objective: All synthesized compounds were characterized using IR, 1H-NMR, Mass Spectroscopy, and elemental analysis data.
Methods: Molecular docking studies were carried out to determine the inhibitory action of studied ligands against the Main Protease (6LU7, 6m03) of coronavirus (COVID-19). Moreover, the Lipinski Rule parameters were calculated for the synthesized compounds.
Results: The result of the docking studies showed a significant inhibitory action against the Main protease (Mpro) of SARS-CoV-2, and the binding energy (ΔG) values of the ligands against the protein (6LU7, 6M03) are -7.8 to -9.9 Kcal/mole.
Conclusion: It may conclude that some ligands were likely to be considered lead-like against the main protease of SARS-CoV-2.
期刊介绍：
Aims & Scope
Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design.
Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews, original research articles and letter articles written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, theoretical chemistry; computational chemistry; computer and molecular graphics; molecular modeling; protein engineering; drug design; expert systems; general structure-property relationships; molecular dynamics; chemical database development and usage etc., providing excellent rationales for drug development.
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