Marine Origin vs. Synthesized Compounds: In Silico Screening for a Potential Drug Against SARS-CoV-2
Although COVID-19 is not a pandemic anymore, the virus frequently mutates, resulting in new strains and presenting global public health challenges. The lack of oral antiviral drugs makes it difficult to treat him, which makes the creation of broadly acting antivirals necessary to fight current and n...
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MDPI AG
2024-12-01
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| Series: | Scientia Pharmaceutica |
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| Online Access: | https://www.mdpi.com/2218-0532/93/1/2 |
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| author | Amar Osmanović Mirsada Salihović Elma Veljović Lamija Hindija Mirha Pazalja Maja Malenica Aida Selmanagić Selma Špirtović-Halilović |
| author_facet | Amar Osmanović Mirsada Salihović Elma Veljović Lamija Hindija Mirha Pazalja Maja Malenica Aida Selmanagić Selma Špirtović-Halilović |
| author_sort | Amar Osmanović |
| collection | DOAJ |
| description | Although COVID-19 is not a pandemic anymore, the virus frequently mutates, resulting in new strains and presenting global public health challenges. The lack of oral antiviral drugs makes it difficult to treat him, which makes the creation of broadly acting antivirals necessary to fight current and next epidemics of viruses. Using the molecular docking approach, 118 compounds derived from marine organisms and 92 previously synthesized compounds were screened to assess their binding affinity for the main protease and papain-like protease enzymes of SARS-CoV-2. The best candidates from the xanthene, benzoxazole, and coumarin classes were identified. Marine-derived compounds showed slightly better potential as enzyme inhibitors, though the binding affinities of synthesized compounds were similar, with the best candidates displaying affinity values between 0.2 and 0.4 mM. Xanthenes, among both marine origin and synthesized compounds, emerged as the most promising scaffolds for further research as inhibitors. The papain-like protease was found to be more druggable than the main protease. Additionally, all top candidates met the criteria for various drug-likeness properties, indicating good oral bioavailability and low risk of adverse effects. This research provides valuable insights into the comparative affinities of marine origin and synthesized compounds from the xanthene, coumarin, and benzoxazole classes, highlighting promising candidates for further in vitro and in vivo studies. |
| format | Article |
| id | doaj-art-488207e081a84e43b879b2fc2d1f0a91 |
| institution | OA Journals |
| issn | 0036-8709 2218-0532 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Scientia Pharmaceutica |
| spelling | doaj-art-488207e081a84e43b879b2fc2d1f0a912025-08-20T01:49:03ZengMDPI AGScientia Pharmaceutica0036-87092218-05322024-12-01931210.3390/scipharm93010002Marine Origin vs. Synthesized Compounds: In Silico Screening for a Potential Drug Against SARS-CoV-2Amar Osmanović0Mirsada Salihović1Elma Veljović2Lamija Hindija3Mirha Pazalja4Maja Malenica5Aida Selmanagić6Selma Špirtović-Halilović7University of Sarajevo—Faculty of Pharmacy, Zmaja od Bosne 8, 71000 Sarajevo, Bosnia and HerzegovinaUniversity of Sarajevo—Faculty of Pharmacy, Zmaja od Bosne 8, 71000 Sarajevo, Bosnia and HerzegovinaUniversity of Sarajevo—Faculty of Pharmacy, Zmaja od Bosne 8, 71000 Sarajevo, Bosnia and HerzegovinaUniversity of Sarajevo—Faculty of Pharmacy, Zmaja od Bosne 8, 71000 Sarajevo, Bosnia and HerzegovinaUniversity of Sarajevo—Faculty of Pharmacy, Zmaja od Bosne 8, 71000 Sarajevo, Bosnia and HerzegovinaUniversity of Sarajevo—Faculty of Pharmacy, Zmaja od Bosne 8, 71000 Sarajevo, Bosnia and HerzegovinaUniversity of Sarajevo—Faculty of Dentistry with Dental Clinical Center, Bolnička 4a, 71000 Sarajevo, Bosnia and HerzegovinaUniversity of Sarajevo—Faculty of Pharmacy, Zmaja od Bosne 8, 71000 Sarajevo, Bosnia and HerzegovinaAlthough COVID-19 is not a pandemic anymore, the virus frequently mutates, resulting in new strains and presenting global public health challenges. The lack of oral antiviral drugs makes it difficult to treat him, which makes the creation of broadly acting antivirals necessary to fight current and next epidemics of viruses. Using the molecular docking approach, 118 compounds derived from marine organisms and 92 previously synthesized compounds were screened to assess their binding affinity for the main protease and papain-like protease enzymes of SARS-CoV-2. The best candidates from the xanthene, benzoxazole, and coumarin classes were identified. Marine-derived compounds showed slightly better potential as enzyme inhibitors, though the binding affinities of synthesized compounds were similar, with the best candidates displaying affinity values between 0.2 and 0.4 mM. Xanthenes, among both marine origin and synthesized compounds, emerged as the most promising scaffolds for further research as inhibitors. The papain-like protease was found to be more druggable than the main protease. Additionally, all top candidates met the criteria for various drug-likeness properties, indicating good oral bioavailability and low risk of adverse effects. This research provides valuable insights into the comparative affinities of marine origin and synthesized compounds from the xanthene, coumarin, and benzoxazole classes, highlighting promising candidates for further in vitro and in vivo studies.https://www.mdpi.com/2218-0532/93/1/2SARS-CoV-2marine origin compoundssynthesized compoundsdocking |
| spellingShingle | Amar Osmanović Mirsada Salihović Elma Veljović Lamija Hindija Mirha Pazalja Maja Malenica Aida Selmanagić Selma Špirtović-Halilović Marine Origin vs. Synthesized Compounds: In Silico Screening for a Potential Drug Against SARS-CoV-2 Scientia Pharmaceutica SARS-CoV-2 marine origin compounds synthesized compounds docking |
| title | Marine Origin vs. Synthesized Compounds: In Silico Screening for a Potential Drug Against SARS-CoV-2 |
| title_full | Marine Origin vs. Synthesized Compounds: In Silico Screening for a Potential Drug Against SARS-CoV-2 |
| title_fullStr | Marine Origin vs. Synthesized Compounds: In Silico Screening for a Potential Drug Against SARS-CoV-2 |
| title_full_unstemmed | Marine Origin vs. Synthesized Compounds: In Silico Screening for a Potential Drug Against SARS-CoV-2 |
| title_short | Marine Origin vs. Synthesized Compounds: In Silico Screening for a Potential Drug Against SARS-CoV-2 |
| title_sort | marine origin vs synthesized compounds in silico screening for a potential drug against sars cov 2 |
| topic | SARS-CoV-2 marine origin compounds synthesized compounds docking |
| url | https://www.mdpi.com/2218-0532/93/1/2 |
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