In Silico Identification of Deep-Sea Fungal Alkaloids as Potential Inhibitors of SARS-CoV-2, Delta and Omicron Spikes

Abstract

Aim: Virtual screening of deep-sea fungal metabolites against SARS-CoV-2 Delta and Omicron spikes as potential antivirals. Materials & methods: Deep-sea fungal alkaloids (n ≥ 150) were evaluated against SARS-CoV-2, Delta and Omicron spikes, using various in silico approaches, including Admet scores, physiochemical properties, molecular docking (MD) and MD simulation (150 ns). Results: The test alkaloids complied with Admet scores and physiochemical properties within acceptable ranges, and followed Lipinski’s rule of five. Of these, Cladosporium sphaerospermum-derived cladosin K (tetramate alkaloid) for SARS-CoV-2, Cystobasidium laryngis-derived saphenol (phenazine alkaloid) for Delta and Chaetomium globosum-derived chaetoglobosin E (quinoline alkaloid) for Omicron were identified as potential spike-inhibitors. Conclusion: Our data therefore, strongly warrants further experimental validations of cladosin K, saphenol and chaetoglobosin E, especially against the Omicron and Delta spikes.

Tweetable abstract

For the first time, this study reports in silico analysis-based identification of deep-sea fungal alkaloids cladosin K, saphenol and chaetoglobosin E as potential spike-inhibitors of SARS-CoV-2, Delta and Omicron, respectively.

Keywords::

• alkaloids
• deep-sea fungi
• Delta
• molecular docking
• Omicron
• SARS-CoV-2
• spike protein

Supplementary data

To view the supplementary data that accompany this paper please visit the journal website at: www.tandfonline.com/doi/suppl/10.2217/fvl-2023-0102

Financial disclosure

This study was supported by the Researchers Supporting Project (no. RSP2023R379), King Saud university, Riyadh, Saudi Arabia. The authors have no other relevant affiliations or financial involvement with any organization or entity with a financial interest in or financial conflict with the subject matter or materials discussed in the manuscript apart from those disclosed.

Competing interests disclosure

The authors have no competing interests or relevant affiliations with any organization or entity with the subject matter or materials discussed in the manuscript. This includes employment, consultancies, honoraria, stock ownership or options, expert testimony, grants or patents received or pending, or royalties.

Writing disclosure

No writing assistance was utilized in the production of this manuscript.

Additional information

Funding

This study was supported by the Researchers Supporting Project (no. RSP2023R379), King Saud university, Riyadh, Saudi Arabia. The authors have no other relevant affiliations or financial involvement with any organization or entity with a financial interest in or financial conflict with the subject matter or materials discussed in the manuscript apart from those disclosed.