Cargando…

Indole alkaloids as potential candidates against COVID-19: an in silico study

COVID-19 has recently grown to be pandemic all around the world. Therefore, efforts to find effective drugs for the treatment of COVID-19 are needed to improve humans’ life quality and survival. Since the main protease (M(pro)) of SARS-CoV-2 plays a crucial role in viral replication and transcriptio...

Descripción completa

Detalles Bibliográficos
Autores principales: Mohseni, Mehran, Bahrami, Hamed, Farajmand, Bahman, Hosseini, Faezeh Sadat, Amanlou, Massoud, Salehabadi, Hafezeh
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9094126/
https://www.ncbi.nlm.nih.gov/pubmed/35546368
http://dx.doi.org/10.1007/s00894-022-05137-4
_version_ 1784705475453911040
author Mohseni, Mehran
Bahrami, Hamed
Farajmand, Bahman
Hosseini, Faezeh Sadat
Amanlou, Massoud
Salehabadi, Hafezeh
author_facet Mohseni, Mehran
Bahrami, Hamed
Farajmand, Bahman
Hosseini, Faezeh Sadat
Amanlou, Massoud
Salehabadi, Hafezeh
author_sort Mohseni, Mehran
collection PubMed
description COVID-19 has recently grown to be pandemic all around the world. Therefore, efforts to find effective drugs for the treatment of COVID-19 are needed to improve humans’ life quality and survival. Since the main protease (M(pro)) of SARS-CoV-2 plays a crucial role in viral replication and transcription, the inhibition of this enzyme could be a promising and challenging therapeutic target to fight COVID-19. The present study aims to identify alkaloid compounds as new potential inhibitors for SARS-CoV-2 M(pro) by the hybrid modeling analyses. The docking-based virtual screening method assessed a collection of alkaloids extracted from over 500 medicinal plants and sponges. In order to validate the docking process, classical molecular dynamic simulations were applied on selected ligands, and the calculation of binding free energy was performed. Based on the proper interactions with the active site of the SARS-CoV-2 M(pro), low binding energy, few side effects, and the availability in the medicinal market, two indole alkaloids were found to be potential lead compounds that may serve as therapeutic options to treat COVID-19. This study paves the way for developing natural alkaloids as stronger potent antiviral agents against the SARS-CoV-2. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s00894-022-05137-4.
format Online
Article
Text
id pubmed-9094126
institution National Center for Biotechnology Information
language English
publishDate 2022
publisher Springer Berlin Heidelberg
record_format MEDLINE/PubMed
spelling pubmed-90941262022-05-12 Indole alkaloids as potential candidates against COVID-19: an in silico study Mohseni, Mehran Bahrami, Hamed Farajmand, Bahman Hosseini, Faezeh Sadat Amanlou, Massoud Salehabadi, Hafezeh J Mol Model Original Paper COVID-19 has recently grown to be pandemic all around the world. Therefore, efforts to find effective drugs for the treatment of COVID-19 are needed to improve humans’ life quality and survival. Since the main protease (M(pro)) of SARS-CoV-2 plays a crucial role in viral replication and transcription, the inhibition of this enzyme could be a promising and challenging therapeutic target to fight COVID-19. The present study aims to identify alkaloid compounds as new potential inhibitors for SARS-CoV-2 M(pro) by the hybrid modeling analyses. The docking-based virtual screening method assessed a collection of alkaloids extracted from over 500 medicinal plants and sponges. In order to validate the docking process, classical molecular dynamic simulations were applied on selected ligands, and the calculation of binding free energy was performed. Based on the proper interactions with the active site of the SARS-CoV-2 M(pro), low binding energy, few side effects, and the availability in the medicinal market, two indole alkaloids were found to be potential lead compounds that may serve as therapeutic options to treat COVID-19. This study paves the way for developing natural alkaloids as stronger potent antiviral agents against the SARS-CoV-2. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s00894-022-05137-4. Springer Berlin Heidelberg 2022-05-11 2022 /pmc/articles/PMC9094126/ /pubmed/35546368 http://dx.doi.org/10.1007/s00894-022-05137-4 Text en © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2022 This article is made available via the PMC Open Access Subset for unrestricted research re-use and secondary analysis in any form or by any means with acknowledgement of the original source. These permissions are granted for the duration of the World Health Organization (WHO) declaration of COVID-19 as a global pandemic.
spellingShingle Original Paper
Mohseni, Mehran
Bahrami, Hamed
Farajmand, Bahman
Hosseini, Faezeh Sadat
Amanlou, Massoud
Salehabadi, Hafezeh
Indole alkaloids as potential candidates against COVID-19: an in silico study
title Indole alkaloids as potential candidates against COVID-19: an in silico study
title_full Indole alkaloids as potential candidates against COVID-19: an in silico study
title_fullStr Indole alkaloids as potential candidates against COVID-19: an in silico study
title_full_unstemmed Indole alkaloids as potential candidates against COVID-19: an in silico study
title_short Indole alkaloids as potential candidates against COVID-19: an in silico study
title_sort indole alkaloids as potential candidates against covid-19: an in silico study
topic Original Paper
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9094126/
https://www.ncbi.nlm.nih.gov/pubmed/35546368
http://dx.doi.org/10.1007/s00894-022-05137-4
work_keys_str_mv AT mohsenimehran indolealkaloidsaspotentialcandidatesagainstcovid19aninsilicostudy
AT bahramihamed indolealkaloidsaspotentialcandidatesagainstcovid19aninsilicostudy
AT farajmandbahman indolealkaloidsaspotentialcandidatesagainstcovid19aninsilicostudy
AT hosseinifaezehsadat indolealkaloidsaspotentialcandidatesagainstcovid19aninsilicostudy
AT amanloumassoud indolealkaloidsaspotentialcandidatesagainstcovid19aninsilicostudy
AT salehabadihafezeh indolealkaloidsaspotentialcandidatesagainstcovid19aninsilicostudy