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. 2025 Apr 4;37(3):275-284.
doi: 10.4103/tcmj.tcmj_226_24. eCollection 2025 Jul-Sep.

Multitarget-based in silico screening from phytoactive compounds of Garcinia linii fighting toward severe acute respiratory syndrome coronavirus-2

Ting-Hsu Chen #  1 , Zi-Han Shen #  2 , May-Jywan Tsai  3 , Ching-Feng Weng  4 , Max K Leong  5
Affiliations

Multitarget-based in silico screening from phytoactive compounds of Garcinia linii fighting toward severe acute respiratory syndrome coronavirus-2

Ting-Hsu Chen et al. Tzu Chi Med J. .

Abstract

Objectives: The recent global coronavirus disease 2019 (COVID-19) pandemic, resulting from infection by severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2), can cause severe and fatal pneumonia along with other life-threatening complications.

Materials and methods: The rare and limited accessibility of approved therapeutic agents or vaccines is of great distress. Swiftly working on designing and identifying inhibitors against all possible viral key protein targets, seven key SARS-CoV-2 viral enzymes were selected as targets, particularly in the action on the virus-entry, viral replication, and immune evasion of COVID-19. Papain-like protease, main protease, RNA-dependent RNA polymerase, endoribonuclease (nsp15), receptor-binding domain-angiotensin-converting enzyme 2, transmembrane serine protease 2 (TMPRSS2), and 2'- O-ribose methyltransferase (2'MTase), which were subjected to an unbiased in silico screening against 22 small molecules originating from Garcinia linii concomitantly with Remdesivir, Nirmatrelvir, and Molnupiravir were approved by Food and Drug Administration as repurposing drugs against SARS-CoV-2 invasion.

Results: The in silico results showed that natural bioactive compounds containing α-Tocopheryolquinone, 6β-Hydroxystigmast-4-en-3-one, Squalene, Rutin and Quercetin have a high binding affinity with seven selected viral protein targets concurrently with the preference of absorption, distribution, metabolism, excretion, and toxicity and drug-likeness.

Conclusion: This study provides potential phytoactive compounds from G. linii through multi-target screen with molecular dynamic simulation for combating COVID-19 pandemics that need further experimental validation to confirm the prospective efficacy.

Keywords: Garcinia linii; Immune evasion; Severe acute respiratory syndrome coronavirus-2; Viral proliferation; Virus entry.

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Conflict of interest statement

There are no conflicts of interest.

Figures

Figure 1
Figure 1
Two-dimensional snapshot of α-Tocopheryolquinone (a), 6β-Hydroxystigmast-4-en-3-one (b), Squalene (c), Rutin (d), and Quercetin (e) interacted with certain amino acid residues of papain-like protease, main protease, RNA dependent RNA polymerase, endoribonuclease (nsp15), receptor binding domain-angiotensin-converting enzyme 2, transmembrane serine protease 2 (TMPRSS2), and 2’-O-ribose methyltransferase (MTase) of severe acute respiratory syndrome coronavirus-2
Figure 2
Figure 2
3D structure diagram of complexes, Squalene with Endoribonuclease (a), Squalene with main protease (b), Squalene with papain-like protease (c), Squalene with RNA dependent RNA polymerase (d), Squalene with TMPRSS2 (e), α-Tocopheryolquinone with MTase (f), and α-Tocopheryolquinone with receptor binding domain-angiotensin-converting enzyme 2 (g)
Figure 3
Figure 3
Three-dimensional depiction of α-Tocopheryolquinone, Squalene, 6 β-Hydroxystigmast-4-en-3-one, Rutin, and Quercetin docked with papain-like protease, main protease, RNA-dependent RNA polymerase, endoribonuclease (nsp15), receptor-binding domain-angiotensin-converting enzyme 2, transmembrane serine protease 2 (TMPRSS2), and 2’-O-ribose methyltransferase (MTase) of severe acute respiratory syndrome coronavirus-2
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References

    1. Rosas-Lemus M, Minasov G, Shuvalova L, Inniss NL, Kiryukhina O, Brunzelle J, et al. High-resolution structures of the SARS-CoV-2 2'- O-methyltransferase reveal strategies for structure-based inhibitor design. Sci Signal. 2020;13 eabe1202. - PMC - PubMed
    1. Riva L, Yuan S, Yin X, Martin-Sancho L, Matsunaga N, Pache L, et al. Discovery of SARS-CoV-2 antiviral drugs through large-scale compound repurposing. Nature. 2020;586:113–9. - PMC - PubMed
    1. Hoffmann M, Kleine-Weber H, Schroeder S, Krüger N, Herrler T, Erichsen S, et al. SARS-CoV-2 cell entry depends on ACE2 and TMPRSS2 and Is blocked by a clinically proven protease inhibitor. Cell. 2020;181:271–80.e8. - PMC - PubMed
    1. Allam AE, Amen Y, Ashour A, Assaf HK, Hassan HA, Abdel-Rahman IM, et al. In silico study of natural compounds from sesame against COVID-19 by targeting M (pro), PL (pro) and RdRp. RSC Adv. 2021;11:22398–408. - PMC - PubMed
    1. Dai W, Zhang B, Jiang XM, Su H, Li J, Zhao Y, et al. Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease. Science. 2020;368:1331–5. - PMC - PubMed

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