دورية أكاديمية
Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study.
العنوان: | Hemi-Babim and Fenoterol as Potential Inhibitors of MPro and Papain-like Protease against SARS-CoV-2: An In-Silico Study. |
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المؤلفون: | Alzamami A; Clinical Laboratory Science Department, College of Applied Medical Science, Shaqra University, Al Quwayiyah 11961, Saudi Arabia., Alturki NA; Clinical Laboratory Science Department, College of Applied Medical Science, King Saud University, Riyadh 11433, Saudi Arabia., Alghamdi YS; Department of Biology, Turabah University College, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia., Ahmad S; Department of Computer Science, Jamia Millia Islamia, New Delhi 110019, India.; ICAR-Indian Agricultural Research Institute, New Dehli 110012, India., Alshamrani S; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Najran University, Najran 61441, Saudi Arabia., Asiri SA; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Najran University, Najran 61441, Saudi Arabia., Mashraqi MM; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Najran University, Najran 61441, Saudi Arabia. |
المصدر: | Medicina (Kaunas, Lithuania) [Medicina (Kaunas)] 2022 Apr 05; Vol. 58 (4). Date of Electronic Publication: 2022 Apr 05. |
نوع المنشور: | Journal Article |
اللغة: | English |
بيانات الدورية: | Publisher: MDPI Country of Publication: Switzerland NLM ID: 9425208 Publication Model: Electronic Cited Medium: Internet ISSN: 1648-9144 (Electronic) Linking ISSN: 1010660X NLM ISO Abbreviation: Medicina (Kaunas) Subsets: MEDLINE |
أسماء مطبوعة: | Publication: 2018- : Basel, Switzerland : MDPI Original Publication: Kaunas : Lietuvos gydytojų sąjunga |
مواضيع طبية MeSH: | Coronavirus 3C Proteases*/antagonists & inhibitors , Fenoterol*/pharmacology , Protease Inhibitors*/pharmacology , SARS-CoV-2*/drug effects, Molecular Docking Simulation ; Papain |
مستخلص: | 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. |
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معلومات مُعتمدة: | TURSP-2020/258 Taif University |
فهرسة مساهمة: | Keywords: MPro; SARS-CoV-2; molecular docking; molecular dynamics simulation; papain-like protease |
المشرفين على المادة: | 0 (Protease Inhibitors) 22M9P70OQ9 (Fenoterol) EC 3.4.22.- (3C-like proteinase, SARS-CoV-2) EC 3.4.22.2 (Papain) EC 3.4.22.28 (Coronavirus 3C Proteases) |
تواريخ الأحداث: | Date Created: 20220423 Date Completed: 20220426 Latest Revision: 20220726 |
رمز التحديث: | 20221213 |
مُعرف محوري في PubMed: | PMC9025073 |
DOI: | 10.3390/medicina58040515 |
PMID: | 35454354 |
قاعدة البيانات: | MEDLINE |
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