دورية أكاديمية
أعرض في EDS

Interactions between carbon nanotubes and external structures of SARS-CoV-2 using molecular docking and molecular dynamics.

التفاصيل البيبلوغرافية
العنوان: Interactions between carbon nanotubes and external structures of SARS-CoV-2 using molecular docking and molecular dynamics.
المؤلفون: Lobato JCM; Laboratory of Preparation and Computation of Nanomaterials (LPCN), Federal University of Pará, C. P. 479, 66075-110, Belém, PA, Brazil.; Proderna, Federal University of Pará, C. P. 479, 66075-110, Belém, PA, Brazil., Arouche TDS; Laboratory of Preparation and Computation of Nanomaterials (LPCN), Federal University of Pará, C. P. 479, 66075-110, Belém, PA, Brazil., Nero JD; Physics Faculty, Science Institute of Sciences (ICEN), Federal University of Pará, 66075-110, Belém, PA, Brazil., Filho T; Federal University of the South and Southeast of Pará. 68507-590, Marabá - PA, Brazil., Borges RDS; Pharmacy Faculty, Science Institute of Sciences (ICEN), Federal University of Pará, C. P. 479, 66075-110, Belém, PA, Brazil., Neto AMJC; Laboratory of Preparation and Computation of Nanomaterials (LPCN), Federal University of Pará, C. P. 479, 66075-110, Belém, PA, Brazil.; Physics Faculty, Science Institute of Sciences (ICEN), Federal University of Pará, 66075-110, Belém, PA, Brazil.; Chemistry and Biochemistry, The University of Texas at Arlington, Box 19065, 700 Planetarium Place, Room 130, Arlington, TX 76019-0065.
المصدر: Journal of molecular structure [J Mol Struct] 2023 Aug 15; Vol. 1286, pp. 135604. Date of Electronic Publication: 2023 Apr 18.
نوع المنشور: Journal Article
اللغة: English
بيانات الدورية: Publisher: Elsevier Country of Publication: Netherlands NLM ID: 0141747 Publication Model: Print-Electronic Cited Medium: Print ISSN: 0022-2860 (Print) Linking ISSN: 00222860 NLM ISO Abbreviation: J Mol Struct Subsets: PubMed not MEDLINE
أسماء مطبوعة: Original Publication: Amsterdam : Elsevier
مستخلص: Molecular modeling techniques are used to describe the process of interaction between nanotubes and the main structures of the Covid-19 virus: the envelope protein, the main protease, and the Spike glycoprotein. Molecular docking studies show that the ligands have interaction characteristics capable of adsorbing the structures. Molecular dynamics simulations provide information on the mean squared deviation of atomic positions ​​between 0.5 and 3.0 Å. The Gibbs free energy model and solvent accessible surface area approaches are used. Through the results obtained through molecular dynamics simulations, it is noted that the zig-zag nanotube prefers to interact with E-pro, M-pro, and S-gly, respectively. Molecular couplings and free energy showed that the S-gly active site residues strongly interact with zigzag, chiral, and armchair nanotubes, in this order. The interactions demonstrated in this manuscript may predict some promising candidates for virus antagonists, which may be confirmed through experimental approaches.
Competing Interests: The authors declare the following financial interests/personal relationships which may be considered as potential competing interests:
(© 2023 Published by Elsevier B.V.)
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فهرسة مساهمة: Keywords: Antiviral effect; Carbon nanotube; Molecular docking, Molecular dynamics, DFT, In silico study; SARS–CoV-2
تواريخ الأحداث: Date Created: 20230424 Latest Revision: 20230516
رمز التحديث: 20240628
مُعرف محوري في PubMed: PMC10111146
DOI: 10.1016/j.molstruc.2023.135604
PMID: 37089815
قاعدة البيانات: MEDLINE
الوصف
تدمد:0022-2860
DOI:10.1016/j.molstruc.2023.135604