Structural deformability induced in proteins of potential interest associated with COVID-19 by binding of homologues present in ivermectin: Comparative study based in elastic networks models.

ANM ANM, Anisotropic Network Models CG, Coarse-Grained ENM ENM, Elastic Network Models GNM GNM, Gaussian Network Model NMA NMA, Normal Mode Analysis PSN, Protein Structure Network SARS-CoV-2 SPECTRUS, SPECTral-based Rigid Units Subdivision SWAXS, Small- and Wide-Angle X-ray Scattering curves

Journal

Journal of molecular liquids
ISSN: 0167-7322
Titre abrégé: J Mol Liq
Pays: Netherlands
ID NLM: 9882716

Informations de publication

Date de publication:
15 Oct 2021
Historique:
received: 07 04 2021
revised: 10 08 2021
accepted: 12 08 2021
pubmed: 24 8 2021
medline: 24 8 2021
entrez: 23 8 2021
Statut: ppublish

Résumé

The COVID-19 pandemic has accelerated the study of the potential of multi-target drugs (MTDs). The mixture of homologues called ivermectin (avermectin-B1a + avermectin-B1b) has been shown to be a MTD with potential antiviral activity against SARS-CoV-2

Identifiants

DOI: 10.1016/j.molliq.2021.117284 PMID: 34421159 PMC: PMC8367659
pubmed: 34421159
doi: 10.1016/j.molliq.2021.117284
pii: S0167-7322(21)02008-0
pmc: PMC8367659
doi:

Types de publication

Journal Article

Langues

eng

Pagination

117284

Informations de copyright

© 2021 Elsevier B.V. All rights reserved.

Déclaration de conflit d'intérêts

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Références

J Chem Inf Model. 2020 Feb 24;60(2):667-683
pubmed: 31922754
Chem Phys Lett. 2021 Jan 16;763:138193
pubmed: 33223560
J Chem Theory Comput. 2017 Jan 10;13(1):309-319
pubmed: 28068775
Proteins. 2008 Mar;70(4):1219-27
pubmed: 17847101
ACS Comb Sci. 2020 Jun 8;22(6):297-305
pubmed: 32402186
Inform Med Unlocked. 2020;21:100484
pubmed: 33251326
Biocatal Agric Biotechnol. 2021 Mar;32:101924
pubmed: 33527003
Biochim Biophys Acta Mol Cell Res. 2018 Aug;1865(8):1114-1129
pubmed: 29750988
J Biomol Struct Dyn. 2020 Feb;38(3):781-790
pubmed: 31262238
Virus Res. 2021 May;297:198384
pubmed: 33713753
J Infect Public Health. 2021 May;14(5):601-610
pubmed: 33848890
J Biol Chem. 2008 Mar 21;283(12):7877-84
pubmed: 18187419
Inform Med Unlocked. 2020;20:100394
pubmed: 32835079
Front Chem. 2020 Mar 13;8:176
pubmed: 32232029
Biophys J. 2001 Jan;80(1):505-15
pubmed: 11159421
J Mol Struct. 2021 Jan 15;1224:129178
pubmed: 32904625
Biophys J. 2018 Feb 27;114(4):856-869
pubmed: 29490246
Nucleic Acids Res. 2014 Jul;42(Web Server issue):W271-6
pubmed: 24771341
Structure. 2015 Aug 4;23(8):1516-1525
pubmed: 26165596
J Pharm Anal. 2020 Aug;10(4):320-328
pubmed: 32346490
J R Soc Interface. 2021 Jan;18(174):20200591
pubmed: 33402024
J Comput Aided Mol Des. 2000 Nov;14(8):731-51
pubmed: 11131967
Proteins. 2000 Aug 15;40(3):512-24
pubmed: 10861943
PLoS One. 2021 Jan 6;16(1):e0244778
pubmed: 33406138
Nucleic Acids Res. 2020 Jul 2;48(W1):W94-W103
pubmed: 32427333
Nucleic Acids Res. 2006;34(21):6195-204
pubmed: 17090600
J Biomol Struct Dyn. 2021 Oct;39(16):6195-6217
pubmed: 32686993
Chem Rev. 2018 Feb 28;118(4):1691-1741
pubmed: 29319301
Precis Clin Med. 2021 Jan 18;4(1):1-16
pubmed: 33842834
Clin Pharmacol Ther. 2020 Oct;108(4):762-765
pubmed: 32378737
J Biomol Struct Dyn. 2021 Jun;39(9):3225-3234
pubmed: 32345140
BMC Bioinformatics. 2014 Dec 30;15:427
pubmed: 25547242
J Biomol Struct Dyn. 2022 Mar;40(5):2010-2023
pubmed: 33084512
J Biomol Struct Dyn. 2021 Jul;39(11):3924-3933
pubmed: 32448085
Prog Biophys Mol Biol. 2017 Sep;128:100-112
pubmed: 28043838
Biophys Physicobiol. 2020 Oct 15;17:140-146
pubmed: 33240741
Biochem Soc Trans. 2021 Feb 26;49(1):281-295
pubmed: 33439253
J Biomol Struct Dyn. 2022 Apr;40(6):2851-2864
pubmed: 33131430
Arch Biochem Biophys. 2008 Apr 1;472(1):34-42
pubmed: 18275836
Infect Genet Evol. 2021 Mar;88:104699
pubmed: 33385575
Sci Rep. 2020 Jan 29;10(1):1458
pubmed: 31996719
Gene Rep. 2020 Dec;21:100860
pubmed: 32875166
Nucleic Acids Res. 2019 Jul 9;47(12):6538-6550
pubmed: 31131400
J Antibiot (Tokyo). 2020 Sep;73(9):593-602
pubmed: 32533071
J Chem Inf Model. 2011 Sep 26;51(9):2398-407
pubmed: 21848279
Toxicol Rep. 2021;8:505-510
pubmed: 33723507
J Biomol Struct Dyn. 2021 May;39(8):2980-2992
pubmed: 32306862
Biomed Res Int. 2017;2017:2483264
pubmed: 28243596
Biophys J. 2015 Sep 15;109(6):1101-9
pubmed: 26143655
Pharmacol Rep. 2021 Oct;73(5):1473-1479
pubmed: 33779964
J Biomol Struct Dyn. 2022 Aug;40(12):5643-5652
pubmed: 33446077
J Phys Condens Matter. 2010 Oct 27;22(42):423202
pubmed: 21403307
Sci Rep. 2021 Feb 4;11(1):3198
pubmed: 33542326
Biophys J. 2015 Jul 21;109(2):277-86
pubmed: 26200863
J Biomol Struct Dyn. 2022 Jul;40(11):5147-5158
pubmed: 33382021
J Cheminform. 2011 Oct 07;3:33
pubmed: 21982300
BMC Bioinformatics. 2005 Mar 11;6:52
pubmed: 15762993
Cell Discov. 2021 May 24;7(1):37
pubmed: 34031383
Brief Funct Genomics. 2012 Nov;11(6):469-78
pubmed: 23042823
Pharmacol Ther. 2021 Dec;228:107930
pubmed: 34174275
J Comput Chem. 2011 Apr 30;32(6):1183-94
pubmed: 21387345
J Chem Inf Model. 2011 Jul 25;51(7):1604-22
pubmed: 21639141
Sci Rep. 2021 Mar 10;11(1):5543
pubmed: 33692377

Auteurs

Lenin González-Paz (L)

Universidad del Zulia (LUZ), Facultad Experimental de Ciencias (FEC), Departamento de Biología. Laboratorio de Genética y Biología Molecular (LGBM), 4001 Maracaibo, Republica Bolivariana de Venezuela.
Instituto Venezolano de Investigaciones Científicas (IVIC), Centro de Estudios Botánicos y Agroforestales (CEBA), Laboratorio de Protección Vegetal (LPV), 4001 Maracaibo, Republica Bolivariana de Venezuela.

María Laura Hurtado-León (ML)

Universidad del Zulia (LUZ), Facultad Experimental de Ciencias (FEC), Departamento de Biología. Laboratorio de Genética y Biología Molecular (LGBM), 4001 Maracaibo, Republica Bolivariana de Venezuela.

Carla Lossada (C)

Instituto Venezolano de Investigaciones Científicas (IVIC), Centro de Investigación y Tecnología de Materiales (CITeMA), Laboratorio de Caracterización Molecular y Biomolecular, 4001 Maracaibo, Republica Bolivariana de Venezuela.

Francelys V Fernández-Materán (FV)

Instituto Venezolano de Investigaciones Científicas (IVIC), Centro de Investigación y Tecnología de Materiales (CITeMA), Laboratorio de Caracterización Molecular y Biomolecular, 4001 Maracaibo, Republica Bolivariana de Venezuela.

Joan Vera-Villalobos (J)

Facultad de Ciencias Naturales y Matemáticas, Departamento de Química y Ciencias Ambientales, Laboratorio de Análisis Químico Instrumental (LAQUINS), Escuela Superior Politécnica del Litoral, Guayaquil, Ecuador.

Marcos Loroño (M)

Departamento Académico de Química Analítica e Instrumental, Facultad de Química e Ingeniería Química, Universidad Nacional Mayor de San Marcos, Lima, Perú.

J L Paz (JL)

Departamento Académico de Química Inorgánica, Facultad de Química e Ingeniería Química, Universidad Nacional Mayor de San Marcos, Lima, Perú.

Laura Jeffreys (L)

Liverpool School of Tropical Medicine, Pembroke Place, Liverpool L3 5QA, UK.

Ysaias J Alvarado (YJ)

Instituto Venezolano de Investigaciones Científicas (IVIC), Centro de Investigación y Tecnología de Materiales (CITeMA), Laboratorio de Caracterización Molecular y Biomolecular, 4001 Maracaibo, Republica Bolivariana de Venezuela.

Classifications MeSH