In Silico Virtual Screening of Marine Aldehyde Derivatives from Seaweeds against SARS-CoV-2
Coronavirus disease 2019, caused by the outbreak of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is an ongoing global pandemic that poses an unprecedented threat to the global economy and human health. Several potent inhibitors targeting SARS-CoV-2 have been published; however, most...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2022-06-01
|
| Series: | Marine Drugs |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1660-3397/20/6/399 |
| _version_ | 1797485042308481024 |
|---|---|
| author | Nalae Kang Seong-Yeong Heo Seon-Heui Cha Ginnae Ahn Soo-Jin Heo |
| author_facet | Nalae Kang Seong-Yeong Heo Seon-Heui Cha Ginnae Ahn Soo-Jin Heo |
| author_sort | Nalae Kang |
| collection | DOAJ |
| description | Coronavirus disease 2019, caused by the outbreak of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is an ongoing global pandemic that poses an unprecedented threat to the global economy and human health. Several potent inhibitors targeting SARS-CoV-2 have been published; however, most of them have failed in clinical trials. This study aimed to assess the therapeutic compounds among aldehyde derivatives from seaweeds as potential SARS-CoV-2 inhibitors using a computer simulation protocol. The absorption, distribution, metabolism, excretion, and toxicity (ADME/Tox) properties of the compounds were analyzed using a machine learning algorithm, and the docking simulation of these compounds to the 3C-like protease (Protein Data Bank (PDB) ID: 6LU7) was analyzed using a molecular docking protocol based on the CHARMm algorithm. These compounds exhibited good drug-like properties following the Lipinski and Veber rules. Among the marine aldehyde derivatives, 4-hydroxybenzaldehyde, 3-hydroxybenzaldehyde, 3,4-dihydroxybenzaldehyde, and 5-bromoprotocatechualdehyde were predicted to have good absorption and solubility levels and non-hepatotoxicity in the ADME/Tox prediction. 3-hydroxybenzaldehyde and 3,4-dihydroxybenzaldehyde were predicted to be non-toxic in TOPKAT prediction. In addition, 3,4-dihydroxybenzaldehyde was predicted to exhibit interactions with the 3C-like protease, with binding energies of −71.9725 kcal/mol. The computational analyses indicated that 3,4-dihydroxybenzaldehyde could be regarded as potential a SARS-CoV-2 inhibitor. |
| first_indexed | 2024-03-09T23:13:09Z |
| format | Article |
| id | doaj.art-de2dc786f74b41c7b0212d70aaf534b3 |
| institution | Directory Open Access Journal |
| issn | 1660-3397 |
| language | English |
| last_indexed | 2024-03-09T23:13:09Z |
| publishDate | 2022-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Marine Drugs |
| spelling | doaj.art-de2dc786f74b41c7b0212d70aaf534b32023-11-23T17:41:31ZengMDPI AGMarine Drugs1660-33972022-06-0120639910.3390/md20060399In Silico Virtual Screening of Marine Aldehyde Derivatives from Seaweeds against SARS-CoV-2Nalae Kang0Seong-Yeong Heo1Seon-Heui Cha2Ginnae Ahn3Soo-Jin Heo4Jeju Marine Research Center, Korea Institute of Ocean Science and Technology (KIOST), Jeju 63349, KoreaJeju Marine Research Center, Korea Institute of Ocean Science and Technology (KIOST), Jeju 63349, KoreaDepartment of Marine Bio and Medical Sciences, Hanseo University, Seosan 31962, KoreaDepartment of Food Technology and Nutrition, Chonnam National University, Yeosu 59626, KoreaJeju Marine Research Center, Korea Institute of Ocean Science and Technology (KIOST), Jeju 63349, KoreaCoronavirus disease 2019, caused by the outbreak of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is an ongoing global pandemic that poses an unprecedented threat to the global economy and human health. Several potent inhibitors targeting SARS-CoV-2 have been published; however, most of them have failed in clinical trials. This study aimed to assess the therapeutic compounds among aldehyde derivatives from seaweeds as potential SARS-CoV-2 inhibitors using a computer simulation protocol. The absorption, distribution, metabolism, excretion, and toxicity (ADME/Tox) properties of the compounds were analyzed using a machine learning algorithm, and the docking simulation of these compounds to the 3C-like protease (Protein Data Bank (PDB) ID: 6LU7) was analyzed using a molecular docking protocol based on the CHARMm algorithm. These compounds exhibited good drug-like properties following the Lipinski and Veber rules. Among the marine aldehyde derivatives, 4-hydroxybenzaldehyde, 3-hydroxybenzaldehyde, 3,4-dihydroxybenzaldehyde, and 5-bromoprotocatechualdehyde were predicted to have good absorption and solubility levels and non-hepatotoxicity in the ADME/Tox prediction. 3-hydroxybenzaldehyde and 3,4-dihydroxybenzaldehyde were predicted to be non-toxic in TOPKAT prediction. In addition, 3,4-dihydroxybenzaldehyde was predicted to exhibit interactions with the 3C-like protease, with binding energies of −71.9725 kcal/mol. The computational analyses indicated that 3,4-dihydroxybenzaldehyde could be regarded as potential a SARS-CoV-2 inhibitor.https://www.mdpi.com/1660-3397/20/6/399SARS-CoV-2Coronavirus disease 2019seaweedaldehyde derivativesin silicovirtual screening |
| spellingShingle | Nalae Kang Seong-Yeong Heo Seon-Heui Cha Ginnae Ahn Soo-Jin Heo In Silico Virtual Screening of Marine Aldehyde Derivatives from Seaweeds against SARS-CoV-2 Marine Drugs SARS-CoV-2 Coronavirus disease 2019 seaweed aldehyde derivatives in silico virtual screening |
| title | In Silico Virtual Screening of Marine Aldehyde Derivatives from Seaweeds against SARS-CoV-2 |
| title_full | In Silico Virtual Screening of Marine Aldehyde Derivatives from Seaweeds against SARS-CoV-2 |
| title_fullStr | In Silico Virtual Screening of Marine Aldehyde Derivatives from Seaweeds against SARS-CoV-2 |
| title_full_unstemmed | In Silico Virtual Screening of Marine Aldehyde Derivatives from Seaweeds against SARS-CoV-2 |
| title_short | In Silico Virtual Screening of Marine Aldehyde Derivatives from Seaweeds against SARS-CoV-2 |
| title_sort | in silico virtual screening of marine aldehyde derivatives from seaweeds against sars cov 2 |
| topic | SARS-CoV-2 Coronavirus disease 2019 seaweed aldehyde derivatives in silico virtual screening |
| url | https://www.mdpi.com/1660-3397/20/6/399 |
| work_keys_str_mv | AT nalaekang insilicovirtualscreeningofmarinealdehydederivativesfromseaweedsagainstsarscov2 AT seongyeongheo insilicovirtualscreeningofmarinealdehydederivativesfromseaweedsagainstsarscov2 AT seonheuicha insilicovirtualscreeningofmarinealdehydederivativesfromseaweedsagainstsarscov2 AT ginnaeahn insilicovirtualscreeningofmarinealdehydederivativesfromseaweedsagainstsarscov2 AT soojinheo insilicovirtualscreeningofmarinealdehydederivativesfromseaweedsagainstsarscov2 |