In silico exploration of binding potentials of anti SARS-CoV-1 phytochemicals against main protease of SARS-CoV-2
The phytochemicals can play complementary medicine compared to synthetic drugs considering their natural origin, safety, and low cost. Phytochemicals hold a key position for the expansion of drug development against corona viruses and need better consideration to the agents that have already been sh...
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| Format: | Article |
| Language: | English |
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Springer
2022-05-01
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| Series: | Journal of Saudi Chemical Society |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S1319610322000357 |
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| author | Abdullah G. Al-Sehemi Mehboobali Pannipara Rishikesh S. Parulekar Jaydeo T. Kilbile Prafulla B. Choudhari Mubarak H. Shaikh |
| author_facet | Abdullah G. Al-Sehemi Mehboobali Pannipara Rishikesh S. Parulekar Jaydeo T. Kilbile Prafulla B. Choudhari Mubarak H. Shaikh |
| author_sort | Abdullah G. Al-Sehemi |
| collection | DOAJ |
| description | The phytochemicals can play complementary medicine compared to synthetic drugs considering their natural origin, safety, and low cost. Phytochemicals hold a key position for the expansion of drug development against corona viruses and need better consideration to the agents that have already been shown to display effective activity against various strains of corona viruses. In this study, we performed molecular docking studies on potential forty seven phytochemicals which are SARS-CoV-1 Mpro inhibitors to identify potential candidate against the main proteins of SARS-CoV-2. In Silico Molecular docking studies revealed that phytochemicals 16 (Broussoflavan A), 22 (Dieckol), 31 (Hygromycin B), 45 (Sinigrin) and 46 (Theaflavin-3,3′-digallate) exhibited excellent SARS-CoV-2 Mpro inhibitors. Furthermore, supported by Molecular dynamics (MD) simulation analysis such as Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF), Radius of gyration (Rg) and H-bond interaction analysis. We expect that our findings will provide designing principles for new corona virus strains and establish important frameworks for the future development of antiviral drugs. |
| format | Article |
| id | doaj-art-8d903df33e69487baa08a6a9928f9946 |
| institution | Kabale University |
| issn | 1319-6103 |
| language | English |
| publishDate | 2022-05-01 |
| publisher | Springer |
| record_format | Article |
| series | Journal of Saudi Chemical Society |
| spelling | doaj-art-8d903df33e69487baa08a6a9928f99462025-08-20T03:48:36ZengSpringerJournal of Saudi Chemical Society1319-61032022-05-0126310145310.1016/j.jscs.2022.101453In silico exploration of binding potentials of anti SARS-CoV-1 phytochemicals against main protease of SARS-CoV-2Abdullah G. Al-Sehemi0Mehboobali Pannipara1Rishikesh S. Parulekar2Jaydeo T. Kilbile3Prafulla B. Choudhari4Mubarak H. Shaikh5Research Center for Advanced Materials Science, King Khalid University, Abha, Saudi Arabia; Department of Chemistry, King Khalid University, Abha, Saudi ArabiaResearch Center for Advanced Materials Science, King Khalid University, Abha, Saudi Arabia; Department of Chemistry, King Khalid University, Abha, Saudi Arabia; Corresponding author at: Department of Chemistry, King Khalid University, Abha, Saudi Arabia.Department of Pharmaceutical Chemistry, Bharati Vidyapeeth College of Pharmacy, Kolhapur 416 013, IndiaDepartment of Basic and Applied Sciences, MGM University, Aurangabad 431 001, IndiaDepartment of Pharmaceutical Chemistry, Bharati Vidyapeeth College of Pharmacy, Kolhapur 416 013, IndiaDepartrment of Chemistry, Radhabai Kale Mahila Mahavidyalaya, Ahmednagar 414 001 IndiaThe phytochemicals can play complementary medicine compared to synthetic drugs considering their natural origin, safety, and low cost. Phytochemicals hold a key position for the expansion of drug development against corona viruses and need better consideration to the agents that have already been shown to display effective activity against various strains of corona viruses. In this study, we performed molecular docking studies on potential forty seven phytochemicals which are SARS-CoV-1 Mpro inhibitors to identify potential candidate against the main proteins of SARS-CoV-2. In Silico Molecular docking studies revealed that phytochemicals 16 (Broussoflavan A), 22 (Dieckol), 31 (Hygromycin B), 45 (Sinigrin) and 46 (Theaflavin-3,3′-digallate) exhibited excellent SARS-CoV-2 Mpro inhibitors. Furthermore, supported by Molecular dynamics (MD) simulation analysis such as Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF), Radius of gyration (Rg) and H-bond interaction analysis. We expect that our findings will provide designing principles for new corona virus strains and establish important frameworks for the future development of antiviral drugs.http://www.sciencedirect.com/science/article/pii/S1319610322000357SARS-CoV-1PhytochemicalsSARS-CoV-2Main proteaseMolecular dockingMolecular dynamics (MD) simulation |
| spellingShingle | Abdullah G. Al-Sehemi Mehboobali Pannipara Rishikesh S. Parulekar Jaydeo T. Kilbile Prafulla B. Choudhari Mubarak H. Shaikh In silico exploration of binding potentials of anti SARS-CoV-1 phytochemicals against main protease of SARS-CoV-2 Journal of Saudi Chemical Society SARS-CoV-1 Phytochemicals SARS-CoV-2 Main protease Molecular docking Molecular dynamics (MD) simulation |
| title | In silico exploration of binding potentials of anti SARS-CoV-1 phytochemicals against main protease of SARS-CoV-2 |
| title_full | In silico exploration of binding potentials of anti SARS-CoV-1 phytochemicals against main protease of SARS-CoV-2 |
| title_fullStr | In silico exploration of binding potentials of anti SARS-CoV-1 phytochemicals against main protease of SARS-CoV-2 |
| title_full_unstemmed | In silico exploration of binding potentials of anti SARS-CoV-1 phytochemicals against main protease of SARS-CoV-2 |
| title_short | In silico exploration of binding potentials of anti SARS-CoV-1 phytochemicals against main protease of SARS-CoV-2 |
| title_sort | in silico exploration of binding potentials of anti sars cov 1 phytochemicals against main protease of sars cov 2 |
| topic | SARS-CoV-1 Phytochemicals SARS-CoV-2 Main protease Molecular docking Molecular dynamics (MD) simulation |
| url | http://www.sciencedirect.com/science/article/pii/S1319610322000357 |
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