In Silico Docking Analysis Revealed the Potential of Phytochemicals Present in Phyllanthus Amarus and Andrographis Paniculata, Used in Ayurveda Medicine in Inhibiting SARS-CoV-2

Hiremath, Shridhar; D, Vinay Kumar H; Nandan, M; Mantesh, M; Shankarappa, K. S.; Venkataravanappa, V; R, Jahir Basha C; Reddy, C. N. Lakshminarayana

doi:10.26434/chemrxiv.12751361.v1

Cited by 2 publications

(4 citation statements)

References 51 publications

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“…This is supported by the results of Sharma et al (2022) which showed that some of the main diterpenoid compounds of A. paniculata, including andrographolide and neoandrographolide, have no interaction with amino acid residues of the RdRp target protein. Although reported as having good binding affinity, isoandrographolide does not have hydrogen bonding with the amino residue RdRp (Hiremath et al, 2021).…”

Section: Rna-dependent Rna Polymerasementioning

confidence: 96%

“…Neoandrographolide and isoandrographolide are the two compounds reported to mostly interact with RdRp. A study by Hiremath et al (2021) reported that neoandrographolide interacts with the active site of this protein through hydrogen bonds at four residues, namely, Ala125, Asp126, Arg132, and His133. This finding is supported by the results from Murugan et al's (2021) study, which suggested that neondrographolide is a compound with the potential as an inhibitor of RdRp even though its binding affinity value is greater than that of remdesivir drugs, which is due to the stability of its binding to the Asp336, Thr440, and Asp507 residues of the target protein.…”

Section: Rna-dependent Rna Polymerasementioning

confidence: 99%

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The in-silico potential of Andrographis paniculata phytocompounds as antiviral for the treatment of COVID-19: A systematic review

Shavira¹,

Handayani²,

Fatmaria³

2023

J App Pharm Sc

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Since the outbreak of coronavirus disease 2019 (COVID-19), many studies have been conducted to develop definitive therapeutic agents for this viral disease. The in-silico method has become the best solution for the initial step in discovering potential antiviral compounds. Several phytocompounds from a medicinal plant, Andrographis paniculata, were reported to have activity inhibiting SARS-CoV-2 proteins. The present systematic review aims to determine the potency of A. paniculata compounds against COVID-19. We undertook a systematic search in two databases, PubMed and Google Scholar, and included original articles that applied in-silico methods for phytocompounds of A. paniculata in COVID-19. Twenty-nine original articles were included in the systematic review. We report that 50 of the 107 A. paniculata phytocompounds (46.73%) were against SARS-CoV-2. We found that five protein targets of SARS-CoV-2 are highly conserved structures mostly used in the articles, which are main protease, papain-like protease, RNA-dependent RNA polymerase, Nsp15, and spike protein. Six A. paniculata phytocompounds have an inhibition activity of those five protein targets including andrographolide, neoandrographolide, isoandrographolide, 14-deoxyandrographolide, 14-deoxy-11,12-didehydroandrographolide, and andrographidin C as main diterpenoid compounds. Based on the literature evidence, some of the A. paniculata phytocompounds could be potential antiviral agents due to their strong binding affinities and stable conformations toward SARS-CoV-2 proteins.

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Section: Rna-dependent Rna Polymerasementioning

confidence: 96%

Section: Rna-dependent Rna Polymerasementioning

confidence: 99%

The in-silico potential of Andrographis paniculata phytocompounds as antiviral for the treatment of COVID-19: A systematic review

Shavira¹,

Handayani²,

Fatmaria³

2023

J App Pharm Sc

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“…In an in-silico docking analysis, Corilagin showed a high binding affinity at −9.30 kcal/mol towards the active site residues (ASN705, GLN724, HIS133, LEU207 and TYR129) of RdRp in SARS-CoV-2 via hydrogen bonding (Ref. 60 ). A study conducted by Li et al .…”

Section: The Potential Of Anti-cancer Drugs To Inhibit Rdrp In Sars-c...mentioning

confidence: 99%

“…Accompanied with an appealing docking score (−9.30 kcal/mol) in comparison with Remdesivir at –7.6 kcal/mol, Corilagin holds a vast potential for drug repositioning against the SARS-CoV-2 (Ref. 60 ).…”

Section: The Potential Of Anti-cancer Drugs To Inhibit Rdrp In Sars-c...mentioning

confidence: 99%

Repositioning anticancer drugs as novel COVID-19 antivirals: targeting structural and functional similarities between viral proteins and cancer

Low

Yip

Lal

2022

Expert Rev. Mol. Med.

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The current COVID-19 pandemic contributed by the SARS-CoV-2 has put in place an urgent need for new and promising antiviral therapeutics. The viral RNA-dependent RNA polymerase (RdRp) enzyme plays a vital role in viral replication for all RNA viruses, including SARS-CoV-2, thereby making it a prime and promising candidate for novel antiviral targeting. Interestingly, the human telomerase reverse transcriptase (hTERT), a common catalytic subunit of the telomerase enzyme in many cancers, has also been identified with structural and functional similarities to the viral RdRp. Therefore, it becomes essential to evaluate and consider anticancer drugs that target hTERT towards antiviral RdRp activity, and vice versa. For instance, Floxuridine, an hTERT inhibitor, and VX-222, a hepatitis C virus RdRp inhibitor, are now gaining recognition as a potential antiviral against SARS-CoV-2 and anti-hTERT for cancer, simultaneously. While limited studies on hTERT inhibitors for use as viral RdRp, and anti-RdRp inhibitors as hTERT inhibitors are available, in this review, we aim at bringing to light this close structural and functional relationship between both these enzymes. We punctuate this idea with specific examples on how potential anticancer inhibitors can effectively be brought to use as inhibitors against the SARS-CoV-2 virus, a relatively new pathogen, compared to the very well-studied field of cancer research.

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In Silico Docking Analysis Revealed the Potential of Phytochemicals Present in Phyllanthus Amarus and Andrographis Paniculata, Used in Ayurveda Medicine in Inhibiting SARS-CoV-2

Cited by 2 publications

References 51 publications

The in-silico potential of Andrographis paniculata phytocompounds as antiviral for the treatment of COVID-19: A systematic review

The in-silico potential of Andrographis paniculata phytocompounds as antiviral for the treatment of COVID-19: A systematic review

Repositioning anticancer drugs as novel COVID-19 antivirals: targeting structural and functional similarities between viral proteins and cancer

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