Potential of Marine Terpenoids against SARS-CoV-2: An <i>In Silico</i> Drug Development Approach

In an emergency, drug repurposing is the best alternative option against newly emerged severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) infection. However, several bioactive natural products have shown potential against SARS-CoV-2 in recent studies. The present study selected sixty-eight...

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Autores principales:	Alaka Sahoo, Shivkanya Fuloria, Shasank S. Swain, Sujogya K. Panda, Mahendran Sekar, Vetriselvan Subramaniyan, Maitreyee Panda, Ajaya K. Jena, Kathiresan V. Sathasivam, Neeraj Kumar Fuloria
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	marine terpenoids SARS-CoV-2 molecular docking toxicity and drug−likeness profiles Biology (General) QH301-705.5
Acceso en línea:	https://doaj.org/article/52bb711a0a8f4bfc80875f0718b2bf1e
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spelling	oai:doaj.org-article:52bb711a0a8f4bfc80875f0718b2bf1e2021-11-25T16:48:21ZPotential of Marine Terpenoids against SARS-CoV-2: An <i>In Silico</i> Drug Development Approach10.3390/biomedicines91115052227-9059https://doaj.org/article/52bb711a0a8f4bfc80875f0718b2bf1e2021-10-01T00:00:00Zhttps://www.mdpi.com/2227-9059/9/11/1505https://doaj.org/toc/2227-9059In an emergency, drug repurposing is the best alternative option against newly emerged severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) infection. However, several bioactive natural products have shown potential against SARS-CoV-2 in recent studies. The present study selected sixty-eight broad-spectrum antiviral marine terpenoids and performed molecular docking against two novel SARS-CoV-2 enzymes (main protease or M<sup>pro</sup> or 3CL<sup>pro</sup>) and RNA-dependent RNA polymerase (RdRp). In addition, the present study analysed the physiochemical-toxicity-pharmacokinetic profile, structural activity relationship, and phylogenetic tree with various computational tools to select the ‘lead’ candidate. The genomic diversity study with multiple sequence analyses and phylogenetic tree confirmed that the newly emerged SARS-CoV-2 strain was up to 96% structurally similar to existing CoV-strains. Furthermore, the anti-SARS-CoV-2 potency based on a protein−ligand docking score (kcal/mol) exposed that the marine terpenoid brevione F (−8.4) and stachyflin (−8.4) exhibited similar activity with the reference antiviral drugs lopinavir (−8.4) and darunavir (−7.5) against the target SARS−CoV−M<sup>pro</sup>. Similarly, marine terpenoids such as xiamycin (−9.3), thyrsiferol (−9.2), liouvilloside B (−8.9), liouvilloside A (−8.8), and stachyflin (−8.7) exhibited comparatively higher docking scores than the referral drug remdesivir (−7.4), and favipiravir (−5.7) against the target SARS-CoV-2−RdRp. The above <i>in silico</i> investigations concluded that stachyflin is the most ‘lead’ candidate with the most potential against SARS-CoV-2. Previously, stachyflin also exhibited potential activity against HSV-1 and CoV-A59 within IC<sub>50</sub>, 0.16–0.82 µM. Therefore, some additional pharmacological studies are needed to develop ‘stachyflin’ as a drug against SARS-CoV-2.Alaka SahooShivkanya FuloriaShasank S. SwainSujogya K. PandaMahendran SekarVetriselvan SubramaniyanMaitreyee PandaAjaya K. JenaKathiresan V. SathasivamNeeraj Kumar FuloriaMDPI AGarticlemarine terpenoidsSARS-CoV-2molecular dockingtoxicity and drug−likeness profilesBiology (General)QH301-705.5ENBiomedicines, Vol 9, Iss 1505, p 1505 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	marine terpenoids SARS-CoV-2 molecular docking toxicity and drug−likeness profiles Biology (General) QH301-705.5
spellingShingle	marine terpenoids SARS-CoV-2 molecular docking toxicity and drug−likeness profiles Biology (General) QH301-705.5 Alaka Sahoo Shivkanya Fuloria Shasank S. Swain Sujogya K. Panda Mahendran Sekar Vetriselvan Subramaniyan Maitreyee Panda Ajaya K. Jena Kathiresan V. Sathasivam Neeraj Kumar Fuloria Potential of Marine Terpenoids against SARS-CoV-2: An <i>In Silico</i> Drug Development Approach
description	In an emergency, drug repurposing is the best alternative option against newly emerged severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) infection. However, several bioactive natural products have shown potential against SARS-CoV-2 in recent studies. The present study selected sixty-eight broad-spectrum antiviral marine terpenoids and performed molecular docking against two novel SARS-CoV-2 enzymes (main protease or M<sup>pro</sup> or 3CL<sup>pro</sup>) and RNA-dependent RNA polymerase (RdRp). In addition, the present study analysed the physiochemical-toxicity-pharmacokinetic profile, structural activity relationship, and phylogenetic tree with various computational tools to select the ‘lead’ candidate. The genomic diversity study with multiple sequence analyses and phylogenetic tree confirmed that the newly emerged SARS-CoV-2 strain was up to 96% structurally similar to existing CoV-strains. Furthermore, the anti-SARS-CoV-2 potency based on a protein−ligand docking score (kcal/mol) exposed that the marine terpenoid brevione F (−8.4) and stachyflin (−8.4) exhibited similar activity with the reference antiviral drugs lopinavir (−8.4) and darunavir (−7.5) against the target SARS−CoV−M<sup>pro</sup>. Similarly, marine terpenoids such as xiamycin (−9.3), thyrsiferol (−9.2), liouvilloside B (−8.9), liouvilloside A (−8.8), and stachyflin (−8.7) exhibited comparatively higher docking scores than the referral drug remdesivir (−7.4), and favipiravir (−5.7) against the target SARS-CoV-2−RdRp. The above <i>in silico</i> investigations concluded that stachyflin is the most ‘lead’ candidate with the most potential against SARS-CoV-2. Previously, stachyflin also exhibited potential activity against HSV-1 and CoV-A59 within IC<sub>50</sub>, 0.16–0.82 µM. Therefore, some additional pharmacological studies are needed to develop ‘stachyflin’ as a drug against SARS-CoV-2.
format	article
author	Alaka Sahoo Shivkanya Fuloria Shasank S. Swain Sujogya K. Panda Mahendran Sekar Vetriselvan Subramaniyan Maitreyee Panda Ajaya K. Jena Kathiresan V. Sathasivam Neeraj Kumar Fuloria
author_facet	Alaka Sahoo Shivkanya Fuloria Shasank S. Swain Sujogya K. Panda Mahendran Sekar Vetriselvan Subramaniyan Maitreyee Panda Ajaya K. Jena Kathiresan V. Sathasivam Neeraj Kumar Fuloria
author_sort	Alaka Sahoo
title	Potential of Marine Terpenoids against SARS-CoV-2: An <i>In Silico</i> Drug Development Approach
title_short	Potential of Marine Terpenoids against SARS-CoV-2: An <i>In Silico</i> Drug Development Approach
title_full	Potential of Marine Terpenoids against SARS-CoV-2: An <i>In Silico</i> Drug Development Approach
title_fullStr	Potential of Marine Terpenoids against SARS-CoV-2: An <i>In Silico</i> Drug Development Approach
title_full_unstemmed	Potential of Marine Terpenoids against SARS-CoV-2: An <i>In Silico</i> Drug Development Approach
title_sort	potential of marine terpenoids against sars-cov-2: an <i>in silico</i> drug development approach
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/52bb711a0a8f4bfc80875f0718b2bf1e
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Potential of Marine Terpenoids against SARS-CoV-2: An <i>In Silico</i> Drug Development Approach

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