A Comprehensive Review on the Effect of Plant Metabolites on Coronaviruses: Focusing on Their Molecular Docking Score and IC50 Values

Farshi, Parastou; Kaya, Eda Ceren; Hashempour‐Baltork, Fataneh

doi:10.20944/preprints202005.0295.v1

Cited by 4 publications

(1 citation statement)

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“…Immunomodulatory properties and antiviral effect of poly‐ and oligosaccharides have been widely investigated. Poly‐ and oligosaccharides are valuable compounds with confirmed antiviral activity by stopping viral proliferation, binding to the receptors of the host cell, controlling adsorption of the virus, inhibiting the virus fusion to the host cell membrane, and regulating intracellular signals as well (Farshi et al., 2020 ). It has been proven that many mammalian viruses have developed to utilize glycans as a candidate for host cell receptors, and the probable association between coronavirus and glycans, which have been expressed on the surface of host cells, cannot be ignored.…”

Section: Antiviral Activity Of Different Bioactivesmentioning

confidence: 99%

The direct and indirect effects of bioactive compounds against coronavirus

et al. 2021

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Emerging viruses are known to pose a threat to humans in the world. COVID‐19, a newly emerging viral respiratory disease, can spread quickly from people to people via respiratory droplets, cough, sneeze, or exhale. Up to now, there are no specific therapies found for the treatment of COVID‐19. In this sense, the rising demand for effective antiviral drugs is stressed. The main goal of the present study is to cover the current literature about bioactive compounds (e.g., polyphenols, glucosinolates, carotenoids, minerals, vitamins, oligosaccharides, bioactive peptides, essential oils, and probiotics) with potential efficiency against COVID‐19, showing antiviral activities via the inhibition of coronavirus entry into the host cell, coronavirus enzymes, as well as the virus replication in human cells. In turn, these compounds can boost the immune system, helping fight against COVID‐19. Overall, it can be concluded that bioactives and the functional foods containing these compounds can be natural alternatives for boosting the immune system and defeating coronavirus.

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Section: Antiviral Activity Of Different Bioactivesmentioning

confidence: 99%

The direct and indirect effects of bioactive compounds against coronavirus

et al. 2021

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Structure-activity relationship (SAR) and molecular dynamics study of withaferin-A fragment derivatives as potential therapeutic lead against main protease (Mpro) of SARS-CoV-2

et al. 2021

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The spread of novel coronavirus SARS-CoV-2 has directed to a state of an unprecedented global pandemic. Many synthetic compounds and FDA-approved drugs have been significantly inhibitory against the virus, but no SARS-CoV-2 solution has been identified. However, small molecule fragment–based derivatives of potent phytocompounds may serve as promising inhibitors against SARS-CoV-2. In the pursuit of exploring novel SARS-CoV-2 inhibitors, we generated small molecule fragment derivatives from potent phytocompounds using neural networking and machine learning–based tools, which can cover unexplored regions of the chemical space that still retain lead-like properties. Out of 300 derivative molecules from withaferin-A, hesperidin, and baicalin, 30 were screened out with synthetic accessibility scores > 4 having the best ADME properties. The withaferin-A derivative molecules 61 and 64 exhibited a significant binding affinity of − 7.84 kcal/mol and − 7.94 kcal/mol. The docking study reveals that withaferin-A mol 61 forms 5 polar H-bonds with the M pro where amino acids involved are GLU166, THR190, CYS145, MET165, and GLN152 and upon QSAR analysis showed a minimal predicted IC50 value of 7762.47 nM. Furthermore, the in silico cytotoxicity predictions, pharmacophore modeling, and molecular dynamics simulation studies have resulted in predicting the highly potent small molecule derivative from withaferin-A (phytocompound from Withania somnifera ) to be the potential inhibitor of SARS-CoV 2 protease (M pro ) and a promising future lead candidate against COVID-19. The rationale of choosing withaferin-A from Withania somnifera (Ashwagandha) was propelled by the innumerous applications of Ashwagandha for the treatment of various antiviral diseases, common cold, and fever since time immemorial. Graphical abstract Supplementary Information The online version contains supplementary material available at 10.1007/s00894-021-04703-6.

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