Multidimensional in silico strategy for identification of natural polyphenols-based SARS-CoV-2 main protease (M

Coronavirus 3C Proteases Humans Molecular Docking Simulation Molecular Dynamics Simulation Polyphenols / pharmacology Protease Inhibitors / pharmacology SARS-CoV-2 COVID-19 Drug Treatment
COVID-19 Flavonoids Molecular docking Molecular dynamics simulation Quantum mechanic SARS CoV-2 M(pro)

Journal

Computers in biology and medicine
ISSN: 1879-0534
Titre abrégé: Comput Biol Med
Pays: United States
ID NLM: 1250250

Informations de publication

Date de publication:
06 2022
Historique:
received: 06 05 2021
revised: 13 07 2021
accepted: 23 03 2022
pubmed: 2 4 2022
medline: 20 5 2022
entrez: 1 4 2022
Statut: ppublish

Résumé

SARS-CoV-2, a rapidly spreading new strain of human coronavirus, has affected almost all the countries around the world. The lack of specific drugs against SARS-CoV-2 is a significant hurdle towards the successful treatment of COVID-19. Thus, there is an urgent need to boost up research for the development of effective therapeutics against COVID-19. In the current study, we investigated the efficacy of 81 medicinal plant-based bioactive compounds against SARS-CoV-2 M

Identifiants

DOI: 10.1016/j.compbiomed.2022.105452 PMID: 35364308 PMC: PMC8957318
pubmed: 35364308
pii: S0010-4825(22)00244-X
doi: 10.1016/j.compbiomed.2022.105452
pmc: PMC8957318
pii:
doi:

Substances chimiques

Polyphenols 0
Protease Inhibitors 0
3C-like proteinase, SARS-CoV-2 EC 3.4.22.-
Coronavirus 3C Proteases EC 3.4.22.28

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

105452

Informations de copyright

Copyright © 2022 Elsevier Ltd. All rights reserved.

Références

Nucleic Acids Res. 2016 Jan 4;44(D1):D1202-13
pubmed: 26400175
J Biomol Struct Dyn. 2021 Jun;39(9):3092-3098
pubmed: 32329419
J Med Chem. 2015 May 14;58(9):4066-72
pubmed: 25860834
J Biomol Struct Dyn. 2021 Jun;39(9):3263-3276
pubmed: 32362217
J Biomol Struct Dyn. 2021 Apr;39(7):2617-2627
pubmed: 32238078
Drug Discov Today Technol. 2012 Autumn;9(3):e219-25
pubmed: 24990575
Life Sci. 2019 Dec 1;238:116958
pubmed: 31628915
J Mol Struct. 2020 Nov 15;1220:128715
pubmed: 32834109
Eur J Clin Nutr. 2003 Feb;57(2):235-42
pubmed: 12571654
Fitoterapia. 2010 Dec;81(8):1142-6
pubmed: 20659535
Regul Toxicol Pharmacol. 2019 Jul;105:77-85
pubmed: 30991075
Lancet. 2020 Feb 22;395(10224):565-574
pubmed: 32007145
J Biomol Struct Dyn. 2021 Jun;39(9):3244-3255
pubmed: 32345124
Biol Pharm Bull. 2000 Sep;23(9):1122-4
pubmed: 10993220
Antiviral Res. 2005 Nov;68(2):66-74
pubmed: 16137775
Virology. 2021 Feb;554:48-54
pubmed: 33370597
J Tradit Complement Med. 2014 Jan;4(1):24-35
pubmed: 24872930
Antiviral Res. 2011 Jan;89(1):9-18
pubmed: 21070811
Angiology. 1994 Jun;45(6 Pt 2):579-84
pubmed: 8203791
Mil Med Res. 2020 Mar 13;7(1):11
pubmed: 32169119
Inflammation. 2019 Oct;42(5):1561-1574
pubmed: 31102122
J Mol Graph. 1996 Feb;14(1):33-8, 27-8
pubmed: 8744570
J Biomol Struct Dyn. 2021 May;39(8):2971-2979
pubmed: 32306860
J Med Virol. 2018 Jan;90(1):13-18
pubmed: 28922464
J Biomol Struct Dyn. 2021 Jun;39(9):3194-3203
pubmed: 32340551
J Comput Chem. 2005 Dec;26(16):1781-802
pubmed: 16222654
Antiviral Res. 2005 Jul;67(1):18-23
pubmed: 15885816
Nature. 1992 Mar 5;356(6364):83-5
pubmed: 1538787
Drug Discov Today. 2019 May;24(5):1157-1165
pubmed: 30890362
J Biomol Struct Dyn. 2021 May;39(8):2923-2931
pubmed: 32306854
Nutrients. 2017 Jun 30;9(7):
pubmed: 28665324
J Comput Chem. 2010 Jan 30;31(2):455-61
pubmed: 19499576
J Biomol Struct Dyn. 2021 May;39(8):2904-2913
pubmed: 32306822
J Thorac Dis. 2013 Aug;5 Suppl 2:S103-8
pubmed: 23977429
J Biomol Struct Dyn. 2021 Jul;39(10):3627-3637
pubmed: 32410504
J Biomol Struct Dyn. 2021 May;39(8):2980-2992
pubmed: 32306862
J Biomol Struct Dyn. 2021 May;39(8):2679-2692
pubmed: 32266873
Sci Rep. 2014 Nov 28;4:7237
pubmed: 25429875
Nat Prod Rep. 2015 Jan;32(1):29-48
pubmed: 25315648
J Biomol Struct Dyn. 2021 Jun;39(9):3409-3418
pubmed: 32306836
J Biomol Struct Dyn. 2021 Apr;39(7):2607-2616
pubmed: 32238094
Int J Mol Sci. 2018 May 25;19(6):
pubmed: 29799486
J Biomol Struct Dyn. 2021 Apr;39(7):2673-2678
pubmed: 32248766
J Biomol Struct Dyn. 2021 May;39(8):3025-3033
pubmed: 32274964
J Mol Recognit. 2020 May;33(5):e2831
pubmed: 31863529
Talanta. 2011 Oct 15;85(5):2639-42
pubmed: 21962695
Cell. 2015 Dec 3;163(6):1297-300
pubmed: 26638061
Molecules. 2019 Feb 12;24(3):
pubmed: 30759833
J Biomol Struct Dyn. 2021 Jun;39(9):3428-3434
pubmed: 32362243
J Biomol Struct Dyn. 2021 Jun;39(9):3204-3212
pubmed: 32338164
J Biomol Struct Dyn. 2021 Jul;39(10):3649-3661
pubmed: 32396767
Cureus. 2020 Mar 20;12(3):e7343
pubmed: 32226695
Biochem Biophys Res Commun. 2003 Feb 21;301(4):1062-8
pubmed: 12589821
Nutrients. 2018 Aug 14;10(8):
pubmed: 30110959
Crit Care Med. 1999 Feb;27(2):304-12
pubmed: 10075054
J Ethnopharmacol. 2008 Jun 19;118(1):79-85
pubmed: 18479853
Arch Virol. 2012 Jul;157(7):1301-12
pubmed: 22491814
Planta Med. 2008 Jun;74(8):847-51
pubmed: 18553272
Antiviral Res. 2005 Oct;68(1):36-42
pubmed: 16115693
Planta Med. 2001 Oct;67(7):677-80
pubmed: 11582551

Auteurs

Şevki Adem (Ş)

Department of Chemistry, Faculty of Science, Cankiri Karatekin University, 18100, Cankırı, Turkey.

Volkan Eyupoglu (V)

Department of Chemistry, Faculty of Science, Cankiri Karatekin University, 18100, Cankırı, Turkey. Electronic address: volkan@karatekin.edu.tr.

Ibrahim M Ibrahim (IM)

Biophysics Department, Faculty of Science, Cairo University, Giza, Egypt.

Iqra Sarfraz (I)

Cell and Molecular Biology Lab, Department of Zoology, Faculty of Life Sciences, Government College University Faisalabad, 38000, Faisalabad, Pakistan.

Azhar Rasul (A)

Cell and Molecular Biology Lab, Department of Zoology, Faculty of Life Sciences, Government College University Faisalabad, 38000, Faisalabad, Pakistan. Electronic address: drazharrasul@gmail.com.

Muhammad Ali (M)

Vice Chancellor, Quaid-i-Azam University, Islamabad, Pakistan.

Abdo A Elfiky (AA)

Biophysics Department, Faculty of Science, Cairo University, Giza, Egypt. Electronic address: abdo@sci.cu.edu.eg.

Articles similaires

[Redispensing of expensive oral anticancer medicines: a practical application].

Lisanne N van Merendonk, Kübra Akgöl, Bastiaan Nuijen
1.00
Humans Antineoplastic Agents Administration, Oral Drug Costs Counterfeit Drugs

Smoking Cessation and Incident Cardiovascular Disease.

Jun Hwan Cho, Seung Yong Shin, Hoseob Kim et al.
1.00
Humans Male Smoking Cessation Cardiovascular Diseases Female

Evaluation of Low-Value Services Across Major Medicare Advantage Insurers and Traditional Medicare.

Ciara Duggan, Adam L Beckman, Ishani Ganguli et al.
1.00
Humans United States Aged Cross-Sectional Studies Medicare Part C

Effectiveness of Virtual Yoga for Chronic Low Back Pain: A Randomized Clinical Trial.

Hallie Tankha, Devyn Gaskins, Amanda Shallcross et al.
1.00
Humans Yoga Low Back Pain Female Male

Classifications MeSH

questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Protéines virales › Protéines virales non structurales › Protéases virales › Protéases virales 3C › Protéases 3C des coronavirus › Multidimensional in silico strategy for...
questionsmedicales.fr › Eucaryotes › Animaux › Chordés › Vertébrés › Mammifères › Eutheria › Primates › Haplorhini › Catarrhini › Hominidae › Humains › Multidimensional in silico strategy for...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de docking moléculaire › Multidimensional in silico strategy for...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Multidimensional in silico strategy for...
questionsmedicales.fr › Composés chimiques organiques › Hydrocarbures › Hydrocarbures cycliques › Hydrocarbures aromatiques › Dérivés du benzène › Phénols › Polyphénols › Multidimensional in silico strategy for...
questionsmedicales.fr › Actions chimiques et utilisations › Actions pharmacologiques › Mécanismes moléculaires de l'action pharmacologique › Antienzymes › Inhibiteurs de protéases › Multidimensional in silico strategy for...
questionsmedicales.fr › Virus › Virus à ARN › Virus à ARN à brin positif › Nidovirales › Coronaviridae › Coronavirus › Betacoronavirus › Virus du SRAS › SARS-CoV-2 › Multidimensional in silico strategy for...
questionsmedicales.fr › Thérapeutique › Traitement médicamenteux › Traitements médicamenteux de la COVID-19 › Multidimensional in silico strategy for...