Molecular docking, validation, dynamics simulations, and pharmacokinetic prediction of natural compounds against the SARS-CoV-2 main-protease.

Antiviral Agents COVID-19 Humans Molecular Docking Simulation Molecular Dynamics Simulation Peptide Hydrolases Protease Inhibitors SARS-CoV-2
Antiviral phytocompounds COVID-19 SARS-CoV-2 decoy ligands main-protease molecular dynamics simulations pharmacokinetic properties

Journal

Journal of biomolecular structure & dynamics
ISSN: 1538-0254
Titre abrégé: J Biomol Struct Dyn
Pays: England
ID NLM: 8404176

Informations de publication

Date de publication:
02 2022
Historique:
pubmed: 9 9 2020
medline: 29 1 2022
entrez: 8 9 2020
Statut: ppublish

Résumé

The study aims to evaluate the potency of two hundred natural antiviral phytocompounds against the active site of the Severe Acquired Respiratory Syndrome - Coronavirus - 2 (SARS-CoV-2) Main-Protease (M

Identifiants

DOI: 10.1080/07391102.2020.1815584 PMID: 32897178 PMC: PMC7573242
pubmed: 32897178
doi: 10.1080/07391102.2020.1815584
pmc: PMC7573242
doi:

Substances chimiques

Antiviral Agents 0
Protease Inhibitors 0
Peptide Hydrolases EC 3.4.-

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

585-611

Références

Lancet Respir Med. 2020 Apr;8(4):e18
pubmed: 32145829
J Virol. 2003 Aug;77(16):8801-11
pubmed: 12885899
J Nat Prod. 1997 Jun;60(6):635-7
pubmed: 9214738
Viruses. 2020 Feb 06;12(2):
pubmed: 32041232
Antiviral Res. 2015 Jun;118:56-67
pubmed: 25818500
Oncotarget. 2016 Oct 25;7(43):70803-70821
pubmed: 27683123
Eur J Pharm Sci. 2010 Sep 11;41(1):43-52
pubmed: 20553862
J Chem Inf Model. 2014 Dec 22;54(12):3284-301
pubmed: 25382374
Int J Antimicrob Agents. 2020 Aug;56(2):106012
pubmed: 32389723
Arch Pharm Res. 2009 Feb;32(2):275-82
pubmed: 19280159
Pharmaceutics. 2019 Jul 17;11(7):
pubmed: 31319538
N Engl J Med. 2003 May 15;348(20):1953-66
pubmed: 12690092
Virology. 2006 Jun 20;350(1):15-25
pubmed: 16510163
Nat Rev Rheumatol. 2012 Sep;8(9):522-33
pubmed: 22801982
Front Pharmacol. 2019 Oct 29;10:1272
pubmed: 31736754
J Comput Aided Mol Des. 2008 Mar-Apr;22(3-4):213-28
pubmed: 18196462
Adv Drug Deliv Rev. 2016 Jun 1;101:89-98
pubmed: 27182629
Bioinformation. 2020 Mar 31;16(3):236-244
pubmed: 32308266
Heliyon. 2019 Jul 18;5(7):e02016
pubmed: 31367685
Adv Appl Bioinform Chem. 2015 Nov 19;8:37-47
pubmed: 26604800
Drug Discov Today Technol. 2004 Dec;1(4):337-41
pubmed: 24981612
J Gen Virol. 2011 Mar;92(Pt 3):627-37
pubmed: 21123549
N Engl J Med. 2009 Jun 18;360(25):2605-15
pubmed: 19423869
J Pharm Anal. 2020 Aug;10(4):320-328
pubmed: 32346490
J Chem Inf Model. 2020 Jul 27;60(7):3593-3602
pubmed: 32539372
N Engl J Med. 2020 Nov 12;383(20):1920-1931
pubmed: 32663912
J Cell Mol Med. 2009 Feb;13(2):238-48
pubmed: 19183238
Int J Oral Sci. 2020 Mar 3;12(1):9
pubmed: 32127517
Bioinformatics. 2011 Aug 1;27(15):2083-8
pubmed: 21636590
Planta Med. 1999 Mar;65(2):120-5
pubmed: 10193201
Angew Chem Int Ed Engl. 2003 May 25;42(20):2269-72
pubmed: 12772159
Nat Med. 2020 Apr;26(4):450-452
pubmed: 32284615
Proteins. 2006 Oct 1;65(1):15-26
pubmed: 16862531
Mar Drugs. 2020 Apr 23;18(4):
pubmed: 32340389
J Comput Chem. 2009 Dec;30(16):2785-91
pubmed: 19399780
Cell. 2018 Mar 8;172(6):1160-1162
pubmed: 29522736
N Engl J Med. 2012 Nov 8;367(19):1814-20
pubmed: 23075143
J Chem Theory Comput. 2016 Jan 12;12(1):281-96
pubmed: 26584231
J Biomol Struct Dyn. 2021 Apr;39(7):2617-2627
pubmed: 32238078
Bioorg Med Chem Lett. 2015 Aug 15;25(16):3168-71
pubmed: 26112446
Curr Protoc Bioinformatics. 2008 Dec;Chapter 8:Unit 8.14
pubmed: 19085980
J Med Chem. 2007 Aug 23;50(17):4087-95
pubmed: 17663539
J Med Chem. 2012 Jul 26;55(14):6582-94
pubmed: 22716043
Nature. 2013 Nov 28;503(7477):535-8
pubmed: 24172901
J Biomol Struct Dyn. 2021 Feb;39(3):823-840
pubmed: 31965918
F1000Res. 2020 Jun 4;9:
pubmed: 33447372
J Am Chem Soc. 1988 Mar 1;110(6):1657-66
pubmed: 27557051
Nat Protoc. 2016 May;11(5):905-19
pubmed: 27077332
J Virol. 2004 Oct;78(20):11334-9
pubmed: 15452254
Cell Discov. 2020 Mar 18;6:16
pubmed: 32194981
Neuron. 2018 Sep 19;99(6):1129-1143
pubmed: 30236283
Heliyon. 2020 Jan 07;6(1):e03158
pubmed: 32042954
J Environ Sci Health C Environ Carcinog Ecotoxicol Rev. 2009 Apr;27(2):57-90
pubmed: 19412856
Viruses. 2019 Oct 24;11(11):
pubmed: 31652964
Toxicol In Vitro. 2008 Apr;22(3):598-609
pubmed: 18248951
Sci Rep. 2017 Mar 03;7:42717
pubmed: 28256516
OMICS. 2009 Aug;13(4):325-30
pubmed: 19645590
J Chem Inf Comput Sci. 2004 May-Jun;44(3):793-806
pubmed: 15154744
PLoS Comput Biol. 2015 Dec 02;11(12):e1004586
pubmed: 26629955
Sci Rep. 2016 Oct 07;6:34984
pubmed: 27713574
J Biomol Struct Dyn. 2021 May;39(8):2724-2732
pubmed: 32266867
J Nat Prod. 2000 May;63(5):627-30
pubmed: 10843573
Res Vet Sci. 2013 Oct;95(2):717-24
pubmed: 23664014
Bioorg Med Chem Lett. 2007 Feb 1;17(3):772-5
pubmed: 17110111
PLoS One. 2012;7(1):e29377
pubmed: 22235290
J Med Chem. 2005 Jun 30;48(13):4469-73
pubmed: 15974598
Curr Biol. 2020 Apr 6;30(7):1346-1351.e2
pubmed: 32197085
PLoS One. 2018 Nov 28;13(11):e0198226
pubmed: 30485282
Antimicrob Agents Chemother. 1992 Sep;36(9):1890-3
pubmed: 1329635
J Biomol Struct Dyn. 2021 Jul;39(10):3747-3759
pubmed: 32448039
J Biomol Struct Dyn. 2021 May;39(8):2904-2913
pubmed: 32306822
Evid Based Complement Alternat Med. 2005 Jun;2(2):209-215
pubmed: 15937562
J Infect. 2020 May;80(5):578-606
pubmed: 32119884
Proc Natl Acad Sci U S A. 2003 Nov 11;100(23):13190-5
pubmed: 14585926
Diabetes Metab Syndr. 2020 May - Jun;14(3):241-246
pubmed: 32247211
J Integr Med. 2020 Mar;18(2):152-158
pubmed: 32113846
Life Sci. 2020 Jul 15;253:117592
pubmed: 32222463
J Biomol Struct Dyn. 2021 Jun;39(9):3213-3224
pubmed: 32340562
J Pharmacol Toxicol Methods. 2000 Jul-Aug;44(1):235-49
pubmed: 11274893
Bioinformatics. 2012 Jun 15;28(12):1661-2
pubmed: 22539671
J Enzyme Inhib Med Chem. 2020 Dec;35(1):145-151
pubmed: 31724441
Heliyon. 2018 Sep 20;4(9):e00807
pubmed: 30258996
J Biomol Struct Dyn. 2021 Jun;39(9):3409-3418
pubmed: 32306836
J Biomol Struct Dyn. 2021 Apr;39(7):2607-2616
pubmed: 32238094
Arch Virol. 2017 Sep;162(9):2539-2551
pubmed: 28547385
Med J Armed Forces India. 2020 Apr;76(2):236-237
pubmed: 32296259
Molecules. 2014 Dec 23;20(1):135-68
pubmed: 25546626
J Biomol Struct Dyn. 2021 Apr;39(7):2673-2678
pubmed: 32248766
ChemMedChem. 2016 Jun 6;11(11):1117-21
pubmed: 27218427
Sci China Life Sci. 2020 Mar;63(3):457-460
pubmed: 32009228
Biopolymers. 2007 Apr 5-15;85(5-6):407-21
pubmed: 17252562
Protein Eng. 1995 Feb;8(2):127-34
pubmed: 7630882
J Nephropharmacol. 2013 Jul 01;2(2):11-12
pubmed: 28197435
J Med Virol. 2020 Jun;92(6):693-697
pubmed: 32167173
J Med Chem. 2006 Nov 16;49(23):6789-801
pubmed: 17154509
Int J Mol Sci. 2020 May 30;21(11):
pubmed: 32486229
J Chem Inf Model. 2012 May 25;52(5):1132-7
pubmed: 22559792
Comput Struct Biotechnol J. 2020 Mar 30;18:784-790
pubmed: 32280433
Nat Prod Res. 2019 Feb;33(3):360-366
pubmed: 29561167
Proc Natl Acad Sci U S A. 1988 Jul;85(14):5230-4
pubmed: 2839837
J Biomol Struct Dyn. 2021 Jun;39(9):3347-3357
pubmed: 32362245
J Med Chem. 2016 Jul 28;59(14):6595-628
pubmed: 26878082
Antiviral Res. 1998 Aug;39(2):81-8
pubmed: 9806485
J Ocul Pharmacol. 1994 Spring;10(1):217-39
pubmed: 8207328
Food Nutr Res. 2017 Nov 15;61(1):1400340
pubmed: 29200992
Saudi Pharm J. 2017 Feb;25(2):149-164
pubmed: 28344465

Auteurs

Shivanika C (S)

Department of Bio-Engineering, School of Engineering, Vels Institute of Science Technology and Advanced Studies, Chennai, Tamil Nadu, India.

Deepak Kumar S (DK)

Department of Biotechnology, Rajalakshmi Engineering College, Thandalam, Tamil Nadu, India.

Venkataraghavan Ragunathan (V)

Department of Chemical Engineering, Alagappa College of Technology, Anna University, Chennai, Tamil Nadu, India.
ORCID: 0000-0003-2487-9972

Pawan Tiwari (P)

Department of Pharmaceutical Science, Kumaun University, Nainital, Uttarakhand, India.

Sumitha A (S)

Department of Pharmacology, ACS Medical College and Hospital, Chennai, Tamil Nadu, India.

Brindha Devi P (BD)

Department of Bio-Engineering, School of Engineering, Vels Institute of Science Technology and Advanced Studies, Chennai, Tamil Nadu, India.

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Classifications MeSH

questionsmedicales.fr › Actions chimiques et utilisations › Actions pharmacologiques › Utilisations thérapeutiques › Anti-infectieux › Antiviraux › Molecular docking, validation, dynamics...
questionsmedicales.fr › Maladies de l'appareil respiratoire › Infections de l'appareil respiratoire › Pneumopathie infectieuse › Pneumopathie virale › COVID-19 › Molecular docking, validation, dynamics...
questionsmedicales.fr › Eucaryotes › Animaux › Chordés › Vertébrés › Mammifères › Eutheria › Primates › Haplorhini › Catarrhini › Hominidae › Humains › Molecular docking, validation, dynamics...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de docking moléculaire › Molecular docking, validation, dynamics...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Molecular docking, validation, dynamics...
questionsmedicales.fr › Enzymes et coenzymes › Enzymes › Hydrolases › Peptide hydrolases › Molecular docking, validation, dynamics...
questionsmedicales.fr › Actions chimiques et utilisations › Actions pharmacologiques › Mécanismes moléculaires de l'action pharmacologique › Antienzymes › Inhibiteurs de protéases › Molecular docking, validation, dynamics...
questionsmedicales.fr › Virus › Virus à ARN › Virus à ARN à brin positif › Nidovirales › Coronaviridae › Coronavirus › Betacoronavirus › Virus du SRAS › SARS-CoV-2 › Molecular docking, validation, dynamics...