In Silico Study of Mangrove Triterpenoids as SARS-CoV-2 Main Protease Inhibitors
Aim: In the present study, we performed an in silico study on the triterpenoid compounds from the mangrove plant as potential COVID-19 main protease (Mpro) inhibitors, which can be used as a potential medicine target. Methods: In this study we performed molecular docking using AutoDock software. Res...
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MDPI AG
2023-06-01
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| Series: | Medical Sciences Forum |
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| Online Access: | https://www.mdpi.com/2673-9992/21/1/45 |
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| author | Ramamoorthy Purushothaman Ganapathy Vishnuram Thirugnanasambandam Ramanathan |
| author_facet | Ramamoorthy Purushothaman Ganapathy Vishnuram Thirugnanasambandam Ramanathan |
| author_sort | Ramamoorthy Purushothaman |
| collection | DOAJ |
| description | Aim: In the present study, we performed an in silico study on the triterpenoid compounds from the mangrove plant as potential COVID-19 main protease (Mpro) inhibitors, which can be used as a potential medicine target. Methods: In this study we performed molecular docking using AutoDock software. Results: The binding energies obtained through the docking of 6LU7 with beta-amyrin, betulin, germanicol, taraxerol, lupeol, lupane, simiarenol, tirucallol, ursolic acid, oleanolic acid, and alpha-amyrin were -8.37, −8.73, −8.06, −7.71, −8.32, −8.49, −8.16, −8.99, −9.24, −8.87, and −8.89 kcal/mol, respectively. Further, these results were also confirmed with drug-likeness properties by using Swiss ADME software. Conclusion: This study showed that triterpenoid compounds seemed to have the best potential to act as COVID-19 Mpro inhibitors, and that they contain a potential lead compound for the development of drugs, which can be used against SARS-CoV-2. |
| first_indexed | 2024-03-08T20:29:18Z |
| format | Article |
| id | doaj.art-baf151e9ae044343ad17b90360056ba4 |
| institution | Directory Open Access Journal |
| issn | 2673-9992 |
| language | English |
| last_indexed | 2024-03-08T20:29:18Z |
| publishDate | 2023-06-01 |
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| spelling | doaj.art-baf151e9ae044343ad17b90360056ba42023-12-22T14:28:47ZengMDPI AGMedical Sciences Forum2673-99922023-06-012114510.3390/ECB2023-14332In Silico Study of Mangrove Triterpenoids as SARS-CoV-2 Main Protease InhibitorsRamamoorthy Purushothaman0Ganapathy Vishnuram1Thirugnanasambandam Ramanathan2Centre of Advanced Study in Marine Biology, Faculty of Marine Sciences, Annamalai University, Parangipettai 608502, Tamil Nadu, IndiaCentre of Advanced Study in Marine Biology, Faculty of Marine Sciences, Annamalai University, Parangipettai 608502, Tamil Nadu, IndiaCentre of Advanced Study in Marine Biology, Faculty of Marine Sciences, Annamalai University, Parangipettai 608502, Tamil Nadu, IndiaAim: In the present study, we performed an in silico study on the triterpenoid compounds from the mangrove plant as potential COVID-19 main protease (Mpro) inhibitors, which can be used as a potential medicine target. Methods: In this study we performed molecular docking using AutoDock software. Results: The binding energies obtained through the docking of 6LU7 with beta-amyrin, betulin, germanicol, taraxerol, lupeol, lupane, simiarenol, tirucallol, ursolic acid, oleanolic acid, and alpha-amyrin were -8.37, −8.73, −8.06, −7.71, −8.32, −8.49, −8.16, −8.99, −9.24, −8.87, and −8.89 kcal/mol, respectively. Further, these results were also confirmed with drug-likeness properties by using Swiss ADME software. Conclusion: This study showed that triterpenoid compounds seemed to have the best potential to act as COVID-19 Mpro inhibitors, and that they contain a potential lead compound for the development of drugs, which can be used against SARS-CoV-2.https://www.mdpi.com/2673-9992/21/1/45SARS-CoV-2molecular docking6LU7mangrovetriterpenoidsdrug likeness |
| spellingShingle | Ramamoorthy Purushothaman Ganapathy Vishnuram Thirugnanasambandam Ramanathan In Silico Study of Mangrove Triterpenoids as SARS-CoV-2 Main Protease Inhibitors Medical Sciences Forum SARS-CoV-2 molecular docking 6LU7 mangrove triterpenoids drug likeness |
| title | In Silico Study of Mangrove Triterpenoids as SARS-CoV-2 Main Protease Inhibitors |
| title_full | In Silico Study of Mangrove Triterpenoids as SARS-CoV-2 Main Protease Inhibitors |
| title_fullStr | In Silico Study of Mangrove Triterpenoids as SARS-CoV-2 Main Protease Inhibitors |
| title_full_unstemmed | In Silico Study of Mangrove Triterpenoids as SARS-CoV-2 Main Protease Inhibitors |
| title_short | In Silico Study of Mangrove Triterpenoids as SARS-CoV-2 Main Protease Inhibitors |
| title_sort | in silico study of mangrove triterpenoids as sars cov 2 main protease inhibitors |
| topic | SARS-CoV-2 molecular docking 6LU7 mangrove triterpenoids drug likeness |
| url | https://www.mdpi.com/2673-9992/21/1/45 |
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