Destabilizing the structural integrity of COVID-19 by caulerpin and its derivatives along with some antiviral drugs: An in silico approaches for a combination therapy.
ANCHOR and MD simulation
Caulerpin
Molecular docking
SARS-CoV-2
Simeprevir
Journal
Structural chemistry
ISSN: 1040-0400
Titre abrégé: Struct Chem
Pays: United States
ID NLM: 101582397
Informations de publication
Date de publication:
2020
2020
Historique:
received:
21
04
2020
accepted:
06
07
2020
pubmed:
25
8
2020
medline:
25
8
2020
entrez:
25
8
2020
Statut:
ppublish
Résumé
Presently, the SARS-CoV-2 (COVID-19) pandemic has been spreading throughout the world. Some drugs such as lopinavir, simeprevir, hydroxychloroquine, chloroquine, and amprenavir have been recommended for COVID-19 treatment by some researchers, but these drugs were not effective enough against this virus. This study based on in silico approaches was aimed to increase the anti-COVID-19 activities of these drugs by using caulerpin and its derivatives as an adjunct drug against SARS-CoV-2 receptor proteins: the SARS-CoV-2 main protease and the SARS-CoV-2 spike protein. Caulerpin exhibited antiviral activities against chikungunya virus and herpes simplex virus type 1. Caulerpin and some of its derivatives showed inhibitory activity against Alzheimer's disease. The web server ANCHOR revealed higher protein stability for the two receptors with disordered score (< 0.6). Molecular docking analysis showed that the binding energies of most of the caulerpin derivatives were higher than all the suggested drugs for the two receptors. Also, we deduced that inserting NH
Identifiants
pubmed: 32837118
doi: 10.1007/s11224-020-01586-w
pii: 1586
pmc: PMC7376526
doi:
Types de publication
Journal Article
Langues
eng
Pagination
2391-2412Informations de copyright
© Springer Science+Business Media, LLC, part of Springer Nature 2020.
Déclaration de conflit d'intérêts
Conflict of interestThe authors declare that they have no conflict of interest.
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