دورية أكاديمية
In silico screening of the effectiveness of natural compounds from algae as SARS-CoV-2 inhibitors: molecular docking, ADMT profile and molecular dynamic studies.
| العنوان: | In silico screening of the effectiveness of natural compounds from algae as SARS-CoV-2 inhibitors: molecular docking, ADMT profile and molecular dynamic studies. |
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| المؤلفون: | Mohammed Ali HSH; Faculty of Science, Department of Biological Sciences, King Abdulaziz University, Jeddah, Saudi Arabia.; Princess Dr. Najla Bint Saud Al- Saud Center for Excellence Research in Biotechnology, king Abdulaziz University, Jeddah, Saudi Arabia., Altayb HN; Faculty of Science, Department of Biochemistry, King Abdulaziz University, Jeddah, Saudi Arabia.; Centre for Artificial Intelligence in Precision Medicine, King Abdulaziz University, Jeddah, Saudi Arabia., Bayoumi AAM, El Omri A; Faculty of Science, Department of Biological Sciences, King Abdulaziz University, Jeddah, Saudi Arabia.; Surgical Research Section, Department of Surgery, Hamad Medical Corporation, Doha, Qatar., Firoz A; Faculty of Science, Department of Biological Sciences, King Abdulaziz University, Jeddah, Saudi Arabia., Chaieb K; Faculty of Science, Department of Biochemistry, King Abdulaziz University, Jeddah, Saudi Arabia.; Laboratory of Analysis, Treatment, and valorization of Pollutants of the Environment and Products, Faculty of Pharmacy, Monastir University, Monastir, Tunisia. |
| المصدر: | Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 Apr; Vol. 41 (7), pp. 3129-3144. Date of Electronic Publication: 2022 Mar 07. |
| نوع المنشور: | Journal Article; Research Support, Non-U.S. Gov't |
| اللغة: | English |
| بيانات الدورية: | Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE |
| أسماء مطبوعة: | Publication: June 2012- : Oxon, UK : Taylor & Francis Original Publication: Guilderland, NY : Adenine Press, [c1983- |
| مواضيع طبية MeSH: | COVID-19*, Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; SARS-CoV-2 ; Spike Glycoprotein, Coronavirus ; RNA-Dependent RNA Polymerase |
| مستخلص: | Marine species are known as rich sources of metabolites largely involved in the pharmaceutical industry. This study aimed to evaluate in silico the effect of natural compounds identified in algae on the SARS-CoV-2 Main protease, RNA-dependent-RNA polymerase activity (RdRp), endoribonuclease (NSP15) as well as on their interaction with viral spike protein. A total of 45 natural compounds were screened for their possible interaction on SARS-CoV-2 target proteins using Maestro interface for molecular docking, molecular dynamic (MD) simulation to estimate compounds binding affinities. Among the algal compounds screened in this study, three (Laminarin, Astaxanthin and 4'-chlorostypotriol triacetate) exhibited the lowest docking energy and best interaction with SARS-CoV-2 viral proteins (Main protease, RdRp, Nsp15, and spike protein). The complex of the main protease with laminarin shows the most stable RMSD during a 150 ns MD simulation time. Which indicates their possible inhibitory activity on SARS-CoV-2.Communicated by Ramaswamy H. Sarma. |
| فهرسة مساهمة: | Keywords: ADMT; Algae; SARS-CoV-2; antiviral; in silico study; molecular docking; molecular dynamics |
| المشرفين على المادة: | 0 (Spike Glycoprotein, Coronavirus) EC 2.7.7.48 (RNA-Dependent RNA Polymerase) 0 (spike protein, SARS-CoV-2) |
| تواريخ الأحداث: | Date Created: 20220307 Date Completed: 20230413 Latest Revision: 20230419 |
| رمز التحديث: | 20240628 |
| DOI: | 10.1080/07391102.2022.2046640 |
| PMID: | 35253618 |
| قاعدة البيانات: | MEDLINE |
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Full Text Finder | تدمد: | 1538-0254 |
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| DOI: | 10.1080/07391102.2022.2046640 |