Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study
The coronaviruses belong to the Coronaviridae family, and one such member, severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2), is causing significant destruction around the world in the form of a global pandemic. Although vaccines have been developed, their effectiveness and level of prote...
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MDPI AG
2022-04-01
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| Series: | Medicina |
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| Online Access: | https://www.mdpi.com/1648-9144/58/4/515 |
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| author | Ahmad Alzamami Norah A. Alturki Youssef Saeed Alghamdi Shaban Ahmad Saleh Alshamrani Saeed A. Asiri Mutaib M. Mashraqi |
| author_facet | Ahmad Alzamami Norah A. Alturki Youssef Saeed Alghamdi Shaban Ahmad Saleh Alshamrani Saeed A. Asiri Mutaib M. Mashraqi |
| author_sort | Ahmad Alzamami |
| collection | DOAJ |
| description | The coronaviruses belong to the Coronaviridae family, and one such member, severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2), is causing significant destruction around the world in the form of a global pandemic. Although vaccines have been developed, their effectiveness and level of protection is still a major concern, even after emergency approval from the World Health Organisation (WHO). At the community level, no natural medicine is currently available as a cure. In this study, we screened the vast library from Drug Bank and identified Hemi-Babim and Fenoterol as agents that can work against SARS-CoV-2. Furthermore, we performed molecular dynamics (MD) simulation for both compounds with their respective proteins, providing evidence that the said drugs can work against the MPro and papain-like protease, which are the main drug targets. Inhibiting the action of these targets may lead to retaining the virus. Fenoterol is a beta-2 adrenergic agonist used for the symptomatic treatment of asthma as a bronchodilator and tocolytic. In this study, Hemi-Babim and Fenoterol showed good docking scores of −7.09 and −7.14, respectively, and performed well in molecular dynamics simulation studies. Re-purposing the above medications has huge potential, as their effects are already well-proven and under public utilisation for asthma-related problems. Hence, after the comprehensive pipeline of molecular docking, MMGBSA, and MD simulation studies, these drugs can be tested in-vivo for further human utilisation. |
| first_indexed | 2024-03-09T04:26:07Z |
| format | Article |
| id | doaj.art-b62d338df4d24f8dac3e11530136608c |
| institution | Directory Open Access Journal |
| issn | 1010-660X 1648-9144 |
| language | English |
| last_indexed | 2024-03-09T04:26:07Z |
| publishDate | 2022-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Medicina |
| spelling | doaj.art-b62d338df4d24f8dac3e11530136608c2023-12-03T13:41:17ZengMDPI AGMedicina1010-660X1648-91442022-04-0158451510.3390/medicina58040515Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico StudyAhmad Alzamami0Norah A. Alturki1Youssef Saeed Alghamdi2Shaban Ahmad3Saleh Alshamrani4Saeed A. Asiri5Mutaib M. Mashraqi6Clinical Laboratory Science Department, College of Applied Medical Science, Shaqra University, Al Quwayiyah 11961, Saudi ArabiaClinical Laboratory Science Department, College of Applied Medical Science, King Saud University, Riyadh 11433, Saudi ArabiaDepartment of Biology, Turabah University College, Taif University, P.O. Box 11099, Taif 21944, Saudi ArabiaDepartment of Computer Science, Jamia Millia Islamia, New Delhi 110019, IndiaDepartment of Clinical Laboratory Sciences, College of Applied Medical Sciences, Najran University, Najran 61441, Saudi ArabiaDepartment of Clinical Laboratory Sciences, College of Applied Medical Sciences, Najran University, Najran 61441, Saudi ArabiaDepartment of Clinical Laboratory Sciences, College of Applied Medical Sciences, Najran University, Najran 61441, Saudi ArabiaThe coronaviruses belong to the Coronaviridae family, and one such member, severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2), is causing significant destruction around the world in the form of a global pandemic. Although vaccines have been developed, their effectiveness and level of protection is still a major concern, even after emergency approval from the World Health Organisation (WHO). At the community level, no natural medicine is currently available as a cure. In this study, we screened the vast library from Drug Bank and identified Hemi-Babim and Fenoterol as agents that can work against SARS-CoV-2. Furthermore, we performed molecular dynamics (MD) simulation for both compounds with their respective proteins, providing evidence that the said drugs can work against the MPro and papain-like protease, which are the main drug targets. Inhibiting the action of these targets may lead to retaining the virus. Fenoterol is a beta-2 adrenergic agonist used for the symptomatic treatment of asthma as a bronchodilator and tocolytic. In this study, Hemi-Babim and Fenoterol showed good docking scores of −7.09 and −7.14, respectively, and performed well in molecular dynamics simulation studies. Re-purposing the above medications has huge potential, as their effects are already well-proven and under public utilisation for asthma-related problems. Hence, after the comprehensive pipeline of molecular docking, MMGBSA, and MD simulation studies, these drugs can be tested in-vivo for further human utilisation.https://www.mdpi.com/1648-9144/58/4/515SARS-CoV-2MPropapain-like proteasemolecular dockingmolecular dynamics simulation |
| spellingShingle | Ahmad Alzamami Norah A. Alturki Youssef Saeed Alghamdi Shaban Ahmad Saleh Alshamrani Saeed A. Asiri Mutaib M. Mashraqi Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study Medicina SARS-CoV-2 MPro papain-like protease molecular docking molecular dynamics simulation |
| title | Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study |
| title_full | Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study |
| title_fullStr | Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study |
| title_full_unstemmed | Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study |
| title_short | Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study |
| title_sort | hemi babim and fenoterol as potential inhibitors of mpro and papain like protease against sars cov 2 an in silico study |
| topic | SARS-CoV-2 MPro papain-like protease molecular docking molecular dynamics simulation |
| url | https://www.mdpi.com/1648-9144/58/4/515 |
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