ArticleMolecules (Basel, Switzerland)2020
In Silico Identification of Potential Natural Product Inhibitors of Human Proteases Key to SARS-CoV-2 Infection.
Article in Molecules (Basel, Switzerland), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 33 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
33 citing papers in PubMed, 77 citations in OpenAlex.
- 4(3International journal of molecular sciences · 2025Review
- Indian Medicinal Plant-Derived Phytochemicals as Potential Antidotes for Snakebite: A Pharmacoinformatic Study of Atrolysin Inhibitors.International journal of molecular sciences · 2024Article
- A brief overview of SARS-CoV-2 infection and its management strategies: a recent update.Molecular and cellular biochemistry · 2024Review
- Computational prediction of phytochemical inhibitors against the cap-binding domain of Rift Valley fever virus.Molecular diversity · 2024Article
- One-pot domino syntheses of 3-alkyl-3-Royal Society open science · 2024Article
- Repurposing of Plant-based Antiviral Molecules for the Treatment of COVID-19.Current topics in medicinal chemistry · 2024Review
- In silico study unfolds inhibitory potential of epicatechin gallate against SARS-CoV-2 entry and replication within the host cell.Mechanobiology in medicine · 2023Article
- In silico identification of potential inhibitors of vital monkeypox virus proteins from FDA approved drugs.Molecular diversity · 2023Article
- A study on the effect of natural products against the transmission of B.1.1.529 Omicron.Virology journal · 2023Review
- IMPPAT 2.0: An Enhanced and Expanded Phytochemical Atlas of Indian Medicinal Plants.ACS omega · 2023Article
- Antiviral potential of diminazene aceturate against SARS-CoV-2 proteases using computational and in vitro approaches.Chemico-biological interactions · 2022Article
- Molecular modelling identification of phytocompounds from selected African botanicals as promising therapeutics against druggable human host cell targets of SARS-CoV-2.Journal of molecular graphics & modelling · 2022Article
- Andrographolide induces anti-SARS-CoV-2 response through host-directed mechanism: anFuture virology · 2022Article
- Virtual screening of phytochemicals from Indian medicinal plants against the endonuclease domain of SFTS virus L polymerase.RSC advances · 2022Article
- Potential phytochemical inhibitors of SARS-CoV-2 helicase Nsp13: a molecular docking and dynamic simulation study.Molecular diversity · 2022Article
- Molecular Modeling Targeting Transmembrane Serine Protease 2 (TMPRSS2) as an Alternative Drug Target Against Coronaviruses.Current drug targets · 2022Review
- Computational screening of phytochemicals from three medicinal plants as inhibitors of transmembrane protease serine 2 implicated in SARS-CoV-2 infection.Phytomedicine plus : international journal of phytotherapy and phytopharmacology · 2021Article
- Phospholipids dock SARS-CoV-2 spike protein via hydrophobic interactions: a minimal in-silico study of lecithin nasal spray therapy.The European physical journal. E, Soft matter · 2021Article
- Accommodating receptor flexibility and free energy calculation to reduce false positive binders in the discovery of natural products blockers of SARS-COV-2 spike RBD-ACE2 interface.Biochemistry and biophysics reports · 2021Article
- Geraniin Inhibits the Entry of SARS-CoV-2 by Blocking the Interaction between Spike Protein RBD and Human ACE2 Receptor.International journal of molecular sciences · 2021Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
5 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Presently, there are no approved drugs or vaccines to treat COVID-19, which has spread to over 200 countries and at the time of writing was responsible for over 650,000 deaths worldwide. Recent studies have shown that two human proteases, TMPRSS2 and cathepsin L, play a key role in host cell entry of SARS-CoV-2. Importantly, inhibitors of these proteases were shown to block SARS-CoV-2 infection. Here, we perform virtual screening of 14,011 phytochemicals produced by Indian medicinal plants to identify natural product inhibitors of TMPRSS2 and cathepsin L. AutoDock Vina was used to perform molecular docking of phytochemicals against TMPRSS2 and cathepsin L. Potential phytochemical inhibitors were filtered by comparing their docked binding energies with those of known inhibitors of TMPRSS2 and cathepsin L. Further, the ligand binding site residues and non-covalent interactions between protein and ligand were used as an additional filter to identify phytochemical inhibitors that either bind to or form interactions with residues important for the specificity of the target proteases. This led to the identification of 96 inhibitors of TMPRSS2 and 9 inhibitors of cathepsin L among phytochemicals of Indian medicinal plants. Further, we have performed molecular dynamics (MD) simulations to analyze the stability of the protein-ligand complexes for the three top inhibitors of TMPRSS2 namely, qingdainone, edgeworoside C and adlumidine, and of cathepsin L namely, ararobinol, (+)-oxoturkiyenine and 3α,17α-cinchophylline. Interestingly, several herbal sources of identified phytochemical inhibitors have antiviral or anti-inflammatory use in traditional medicine. Further in vitro and in vivo testing is needed before clinical trials of the promising phytochemical inhibitors identified here.
Indexed as
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.