Multi-targeted molecular docking, pharmacokinetics, and drug-likeness evaluation of coumarin based compounds targeting proteins involved in development of COVID-19
COVID-19 is a progressing pandemic of coronavirus disease-2019, which had drowned the whole world in a deep sorrow sea. Uncountable deaths were extending the list of deaths every single day. The present research was aimed to study the multi-target interaction of coumarins against COVID-19 using mole...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2022-12-01
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| Series: | Saudi Journal of Biological Sciences |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S1319562X22003746 |
| _version_ | 1811179796481179648 |
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| author | Chan Sook Mun Lok Yong Hui Lai Cong Sing Rohini Karunakaran Veerasamy Ravichandran |
| author_facet | Chan Sook Mun Lok Yong Hui Lai Cong Sing Rohini Karunakaran Veerasamy Ravichandran |
| author_sort | Chan Sook Mun |
| collection | DOAJ |
| description | COVID-19 is a progressing pandemic of coronavirus disease-2019, which had drowned the whole world in a deep sorrow sea. Uncountable deaths were extending the list of deaths every single day. The present research was aimed to study the multi-target interaction of coumarins against COVID-19 using molecular docking analysis. The structure of coumarin compounds was checked for ADME and Lipinski rule of five by using SwissADME, an online tool. SARS-CoV-2 proteins such as RdRp, PLpro, Mpro and spike protein were collected from the Protein Data Bank. The molecular docking study was performed in the PyRx tool, and the molecular interactions were visualised by Discovery Studio Visualizer. All the coumarin compounds used in the study were obeyed Lipinski’s rule of 5 without any violations. All the three designed derivatives of phenprocoumon, hymecromone, and psoralen were showed high binding affinity and prominent interactions with the drug target. The presence of –OH groups in the compound, His41, a catalytic dyad in Mpro, number of and the distance of hydrogen bond interactions with SARS-CoV-2 targets was accountable for the high binding attractions. The modified drug structures possess better binding efficacy towards at least three targets compared to their parent compounds. Further, molecular dynamic studies can be suggested to find the ligand–protein complex stability. The present study outcome reveals that the designed coumarins can be synthesised and examined as a potent inhibitory drug of SARS-CoV-2. |
| first_indexed | 2024-04-11T06:39:36Z |
| format | Article |
| id | doaj.art-ae5495c0d4614f1497503b64e2a84aad |
| institution | Directory Open Access Journal |
| issn | 1319-562X |
| language | English |
| last_indexed | 2024-04-11T06:39:36Z |
| publishDate | 2022-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Saudi Journal of Biological Sciences |
| spelling | doaj.art-ae5495c0d4614f1497503b64e2a84aad2022-12-22T04:39:34ZengElsevierSaudi Journal of Biological Sciences1319-562X2022-12-012912103458Multi-targeted molecular docking, pharmacokinetics, and drug-likeness evaluation of coumarin based compounds targeting proteins involved in development of COVID-19Chan Sook Mun0Lok Yong Hui1Lai Cong Sing2Rohini Karunakaran3Veerasamy Ravichandran4Pharmaceutical Chemistry Unit, Faculty of Pharmacy, AIMST University, Semeling 08100, MalaysiaPharmaceutical Chemistry Unit, Faculty of Pharmacy, AIMST University, Semeling 08100, MalaysiaPharmaceutical Chemistry Unit, Faculty of Pharmacy, AIMST University, Semeling 08100, MalaysiaUnit of Biochemistry, Faculty of Medicine, AIMST University, Semeling 08100, Kedah, Malaysia; Centre of Excellence for Biomaterial Science, AIMST University, Semeling 08100, Kedah, MalaysiaPharmaceutical Chemistry Unit, Faculty of Pharmacy, AIMST University, Semeling 08100, Malaysia; Centre of Excellence for Biomaterial Science, AIMST University, Semeling 08100, Kedah, Malaysia; Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences, Chennai, Tamil Nadu, India; Corresponding author at: Pharmaceutical Chemistry Unit, Faculty of Pharmacy, AIMST University, Semeling 08100, Malaysia.COVID-19 is a progressing pandemic of coronavirus disease-2019, which had drowned the whole world in a deep sorrow sea. Uncountable deaths were extending the list of deaths every single day. The present research was aimed to study the multi-target interaction of coumarins against COVID-19 using molecular docking analysis. The structure of coumarin compounds was checked for ADME and Lipinski rule of five by using SwissADME, an online tool. SARS-CoV-2 proteins such as RdRp, PLpro, Mpro and spike protein were collected from the Protein Data Bank. The molecular docking study was performed in the PyRx tool, and the molecular interactions were visualised by Discovery Studio Visualizer. All the coumarin compounds used in the study were obeyed Lipinski’s rule of 5 without any violations. All the three designed derivatives of phenprocoumon, hymecromone, and psoralen were showed high binding affinity and prominent interactions with the drug target. The presence of –OH groups in the compound, His41, a catalytic dyad in Mpro, number of and the distance of hydrogen bond interactions with SARS-CoV-2 targets was accountable for the high binding attractions. The modified drug structures possess better binding efficacy towards at least three targets compared to their parent compounds. Further, molecular dynamic studies can be suggested to find the ligand–protein complex stability. The present study outcome reveals that the designed coumarins can be synthesised and examined as a potent inhibitory drug of SARS-CoV-2.http://www.sciencedirect.com/science/article/pii/S1319562X22003746Coronavirus disease-19CoumarinsMolecular dockingSARS-CoV-2Multi-target |
| spellingShingle | Chan Sook Mun Lok Yong Hui Lai Cong Sing Rohini Karunakaran Veerasamy Ravichandran Multi-targeted molecular docking, pharmacokinetics, and drug-likeness evaluation of coumarin based compounds targeting proteins involved in development of COVID-19 Saudi Journal of Biological Sciences Coronavirus disease-19 Coumarins Molecular docking SARS-CoV-2 Multi-target |
| title | Multi-targeted molecular docking, pharmacokinetics, and drug-likeness evaluation of coumarin based compounds targeting proteins involved in development of COVID-19 |
| title_full | Multi-targeted molecular docking, pharmacokinetics, and drug-likeness evaluation of coumarin based compounds targeting proteins involved in development of COVID-19 |
| title_fullStr | Multi-targeted molecular docking, pharmacokinetics, and drug-likeness evaluation of coumarin based compounds targeting proteins involved in development of COVID-19 |
| title_full_unstemmed | Multi-targeted molecular docking, pharmacokinetics, and drug-likeness evaluation of coumarin based compounds targeting proteins involved in development of COVID-19 |
| title_short | Multi-targeted molecular docking, pharmacokinetics, and drug-likeness evaluation of coumarin based compounds targeting proteins involved in development of COVID-19 |
| title_sort | multi targeted molecular docking pharmacokinetics and drug likeness evaluation of coumarin based compounds targeting proteins involved in development of covid 19 |
| topic | Coronavirus disease-19 Coumarins Molecular docking SARS-CoV-2 Multi-target |
| url | http://www.sciencedirect.com/science/article/pii/S1319562X22003746 |
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