Prediction of the mechanism of action of catechin as superoxide anion antioxidants and natural antivirals for COVID-19 infection with in silico study
Coronavirus disease-2019 (COVID-19) is caused by the severe acute respiratory syndrome coronavirus-2 attacking the lungs, which contain the most oxygen. The involvement of oxidative stress in the body and the role of antioxidant compounds, namely catechins, are thought to be able to prevent various...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Wolters Kluwer Medknow Publications
2022-01-01
|
| Series: | Journal of Advanced Pharmaceutical Technology & Research |
| Subjects: | |
| Online Access: | http://www.japtr.org/article.asp?issn=2231-4040;year=2022;volume=13;issue=3;spage=191;epage=196;aulast=Zainuddin |
| _version_ | 1811295897519128576 |
|---|---|
| author | Achmad Zainuddin Ika Wiani Hidayat Dikdik Kurnia Zenika Febian Ramadhanty Rizal Padilah |
| author_facet | Achmad Zainuddin Ika Wiani Hidayat Dikdik Kurnia Zenika Febian Ramadhanty Rizal Padilah |
| author_sort | Achmad Zainuddin |
| collection | DOAJ |
| description | Coronavirus disease-2019 (COVID-19) is caused by the severe acute respiratory syndrome coronavirus-2 attacking the lungs, which contain the most oxygen. The involvement of oxidative stress in the body and the role of antioxidant compounds, namely catechins, are thought to be able to prevent various diseases, including the COVID-19 infection virus. An in silico approach was employed between the catechins and the protein NADPH oxidase (Nox), followed by the coronavirus protease protein, to limit the generation of reactive oxygen species. This research using the in silico method seeks to predict the mechanism of action of catechin as a superoxide radical anion inhibitor and as an antiviral for COVID-19. This study carried out molecular docking simulations of catechin compounds against Nox and coronavirus proteases and then compared them with positive controls GKT136901 and remdesivir. The binding energy of catechin and Nox in a docking simulation is − 8.30 kcal/mol, which is somewhat lower than GKT136901's binding value of − 8.72 kcal/mol. Catechin and coronavirus proteases had binding energy of − 7.89 kcal/mol, which was greater than remdesivir's binding energy of − 7.50 kcal/mol. Based on in silico data, catechin as an antioxidant compound can be antiviral for COVID-19. |
| first_indexed | 2024-04-13T05:40:25Z |
| format | Article |
| id | doaj.art-821bcab0043849c0923be78047883f61 |
| institution | Directory Open Access Journal |
| issn | 2231-4040 0976-2094 |
| language | English |
| last_indexed | 2024-04-13T05:40:25Z |
| publishDate | 2022-01-01 |
| publisher | Wolters Kluwer Medknow Publications |
| record_format | Article |
| series | Journal of Advanced Pharmaceutical Technology & Research |
| spelling | doaj.art-821bcab0043849c0923be78047883f612022-12-22T03:00:08ZengWolters Kluwer Medknow PublicationsJournal of Advanced Pharmaceutical Technology & Research2231-40400976-20942022-01-0113319119610.4103/japtr.japtr_67_22Prediction of the mechanism of action of catechin as superoxide anion antioxidants and natural antivirals for COVID-19 infection with in silico studyAchmad ZainuddinIka Wiani HidayatDikdik KurniaZenika Febian RamadhantyRizal PadilahCoronavirus disease-2019 (COVID-19) is caused by the severe acute respiratory syndrome coronavirus-2 attacking the lungs, which contain the most oxygen. The involvement of oxidative stress in the body and the role of antioxidant compounds, namely catechins, are thought to be able to prevent various diseases, including the COVID-19 infection virus. An in silico approach was employed between the catechins and the protein NADPH oxidase (Nox), followed by the coronavirus protease protein, to limit the generation of reactive oxygen species. This research using the in silico method seeks to predict the mechanism of action of catechin as a superoxide radical anion inhibitor and as an antiviral for COVID-19. This study carried out molecular docking simulations of catechin compounds against Nox and coronavirus proteases and then compared them with positive controls GKT136901 and remdesivir. The binding energy of catechin and Nox in a docking simulation is − 8.30 kcal/mol, which is somewhat lower than GKT136901's binding value of − 8.72 kcal/mol. Catechin and coronavirus proteases had binding energy of − 7.89 kcal/mol, which was greater than remdesivir's binding energy of − 7.50 kcal/mol. Based on in silico data, catechin as an antioxidant compound can be antiviral for COVID-19.http://www.japtr.org/article.asp?issn=2231-4040;year=2022;volume=13;issue=3;spage=191;epage=196;aulast=Zainuddinantioxidantantiviral coronavirus disease-2019catechinin silico |
| spellingShingle | Achmad Zainuddin Ika Wiani Hidayat Dikdik Kurnia Zenika Febian Ramadhanty Rizal Padilah Prediction of the mechanism of action of catechin as superoxide anion antioxidants and natural antivirals for COVID-19 infection with in silico study Journal of Advanced Pharmaceutical Technology & Research antioxidant antiviral coronavirus disease-2019 catechin in silico |
| title | Prediction of the mechanism of action of catechin as superoxide anion antioxidants and natural antivirals for COVID-19 infection with in silico study |
| title_full | Prediction of the mechanism of action of catechin as superoxide anion antioxidants and natural antivirals for COVID-19 infection with in silico study |
| title_fullStr | Prediction of the mechanism of action of catechin as superoxide anion antioxidants and natural antivirals for COVID-19 infection with in silico study |
| title_full_unstemmed | Prediction of the mechanism of action of catechin as superoxide anion antioxidants and natural antivirals for COVID-19 infection with in silico study |
| title_short | Prediction of the mechanism of action of catechin as superoxide anion antioxidants and natural antivirals for COVID-19 infection with in silico study |
| title_sort | prediction of the mechanism of action of catechin as superoxide anion antioxidants and natural antivirals for covid 19 infection with in silico study |
| topic | antioxidant antiviral coronavirus disease-2019 catechin in silico |
| url | http://www.japtr.org/article.asp?issn=2231-4040;year=2022;volume=13;issue=3;spage=191;epage=196;aulast=Zainuddin |
| work_keys_str_mv | AT achmadzainuddin predictionofthemechanismofactionofcatechinassuperoxideanionantioxidantsandnaturalantiviralsforcovid19infectionwithinsilicostudy AT ikawianihidayat predictionofthemechanismofactionofcatechinassuperoxideanionantioxidantsandnaturalantiviralsforcovid19infectionwithinsilicostudy AT dikdikkurnia predictionofthemechanismofactionofcatechinassuperoxideanionantioxidantsandnaturalantiviralsforcovid19infectionwithinsilicostudy AT zenikafebianramadhanty predictionofthemechanismofactionofcatechinassuperoxideanionantioxidantsandnaturalantiviralsforcovid19infectionwithinsilicostudy AT rizalpadilah predictionofthemechanismofactionofcatechinassuperoxideanionantioxidantsandnaturalantiviralsforcovid19infectionwithinsilicostudy |