دورية أكاديمية
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Screening of Clinically Approved and Investigation Drugs as Potential Inhibitors of SARS-CoV-2: A Combined in silico and in vitro Study.

التفاصيل البيبلوغرافية
العنوان: Screening of Clinically Approved and Investigation Drugs as Potential Inhibitors of SARS-CoV-2: A Combined in silico and in vitro Study.
المؤلفون: Durdagi S; Computational Biology and Molecular Simulations Laboratory, Department of Biophysics, School of Medicine, Bahcesehir University, 34734, Istanbul, Turkey.; Neuroscience Program, Graduate School of Health Sciences, Bahçeşehir University, 34353, Istanbul, Turkey.; Virtual Drug Screening and Development Laboratory, School of Medicine, Bahcesehir University, 34734, Istanbul, Turkey.; Head of Department of Basic Medical Sciences, Head of Department of Biophysics, School of Medicine, Bahcesehir University, Durdagi Research Group (DRG), 34734, Istanbul, Turkey., Orhan MD; Department of Medical Biology, School of Medicine, Bahcesehir University, 34734, Istanbul, Turkey., Aksoydan B; Computational Biology and Molecular Simulations Laboratory, Department of Biophysics, School of Medicine, Bahcesehir University, 34734, Istanbul, Turkey.; Neuroscience Program, Graduate School of Health Sciences, Bahçeşehir University, 34353, Istanbul, Turkey., Calis S; Department of Medical Biology, School of Medicine, Bahcesehir University, 34734, Istanbul, Turkey., Dogan B; Computational Biology and Molecular Simulations Laboratory, Department of Biophysics, School of Medicine, Bahcesehir University, 34734, Istanbul, Turkey., Sahin K; Computational Biology and Molecular Simulations Laboratory, Department of Biophysics, School of Medicine, Bahcesehir University, 34734, Istanbul, Turkey., Shahraki A; Computational Biology and Molecular Simulations Laboratory, Department of Biophysics, School of Medicine, Bahcesehir University, 34734, Istanbul, Turkey.; Department of Molecular Biology and Genetics, Bogazici University, 34470, Istanbul, Turkey., Iyison NB; Department of Molecular Biology and Genetics, Bogazici University, 34470, Istanbul, Turkey., Avsar T; Department of Medical Biology, School of Medicine, Bahcesehir University, 34734, Istanbul, Turkey.; Head of Department of Medical Biology.
المصدر: Molecular informatics [Mol Inform] 2022 Feb; Vol. 41 (2), pp. e2100062. Date of Electronic Publication: 2021 Sep 16.
نوع المنشور: Journal Article; Research Support, Non-U.S. Gov't
اللغة: English
بيانات الدورية: Publisher: Wiley-VCH Verlag Country of Publication: Germany NLM ID: 101529315 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1868-1751 (Electronic) Linking ISSN: 18681743 NLM ISO Abbreviation: Mol Inform Subsets: MEDLINE
أسماء مطبوعة: Original Publication: Weinheim, Germany : Wiley-VCH Verlag
مواضيع طبية MeSH: Antiviral Agents*/pharmacology , Drug Repositioning*, Drugs, Investigational/*pharmacology , SARS-CoV-2/*drug effects, Angiotensin-Converting Enzyme 2 ; Cefotiam/pharmacology ; Coronavirus 3C Proteases/antagonists & inhibitors ; Drug Evaluation, Preclinical ; Humans ; Molecular Docking Simulation ; Ritonavir/pharmacology ; Spike Glycoprotein, Coronavirus/antagonists & inhibitors ; COVID-19 Drug Treatment
مستخلص: In the current study, we used 7922 FDA approved small molecule drugs as well as compounds in clinical investigation from NIH's NPC database in our drug repurposing study. SARS-CoV-2 main protease as well as Spike protein/ACE2 targets were used in virtual screening and top-100 compounds from each docking simulations were considered initially in short molecular dynamics (MD) simulations and their average binding energies were calculated by MM/GBSA method. Promising hit compounds selected based on average MM/GBSA scores were then used in long MD simulations. Based on these numerical calculations following compounds were found as hit inhibitors for the SARS-CoV-2 main protease: Pinokalant, terlakiren, ritonavir, cefotiam, telinavir, rotigaptide, and cefpiramide. In addition, following 3 compounds were identified as inhibitors for Spike/ACE2: Denopamine, bometolol, and rotigaptide. In order to verify the predictions of in silico analyses, 4 compounds (ritonavir, rotigaptide, cefotiam, and cefpiramide) for the main protease and 2 compounds (rotigaptide and denopamine) for the Spike/ACE2 interactions were tested by in vitro experiments. While the concentration-dependent inhibition of the ritonavir, rotigaptide, and cefotiam was observed for the main protease; denopamine was effective at the inhibition of Spike/ACE2 binding.
(© 2021 Wiley-VCH GmbH.)
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معلومات مُعتمدة: BAU.BAP.2020.01 Bahçeşehir University; 18AG003 The Scientific and Technological Research Council of Turkey (TÜBİTAK); TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources)
فهرسة مساهمة: Keywords: COVID19; MD simulations; SARS-CoV-2; Spike/ACE-2; docking; drug repurposing; main protease; virtual screening
المشرفين على المادة: 0 (Antiviral Agents)
0 (Drugs, Investigational)
0 (Spike Glycoprotein, Coronavirus)
0 (spike protein, SARS-CoV-2)
91W6Z2N718 (Cefotiam)
EC 3.4.17.23 (ACE2 protein, human)
EC 3.4.17.23 (Angiotensin-Converting Enzyme 2)
EC 3.4.22.- (3C-like proteinase, SARS-CoV-2)
EC 3.4.22.28 (Coronavirus 3C Proteases)
O3J8G9O825 (Ritonavir)
تواريخ الأحداث: Date Created: 20210916 Date Completed: 20220303 Latest Revision: 20231108
رمز التحديث: 20240829
مُعرف محوري في PubMed: PMC8646260
DOI: 10.1002/minf.202100062
PMID: 34529322
قاعدة البيانات: MEDLINE
الوصف
تدمد:1868-1751
DOI:10.1002/minf.202100062