Evaluation of antiviral activity of<i>Carica papaya</i>leaves against SARS-CoV-2 assisted by metabolomic profiling

Adel, Amr; Elnaggar, Mohamed S.; Albohy, Amgad; El-Rashedy, Ahmed A.; Mostafa, Ahmed; Kutkat, Omnia; Abdelmohsen, Usama Ramadan; Al‐Sayed, Eman; Rabeh, Mohamed A.

doi:10.1039/d2ra04600h

Cited by 16 publications

(8 citation statements)

References 57 publications

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“…Molecular Docking predicted complexes of SARS-CoV-2 proteins with S. lappa bioactives. a: Mpro-Ellagic acid complex, b: PLpro-Rutin complex and c: Spike protein-Rutin complex.It has anti-COVID-19 activity previously detected towards different SARS-CoV-2 proteins including Mpro, PLpro and Spike-protein with binding scores equal -8.3, -7 and -6.6, respectively when examined by AutoDock vina docking tool[44,45]. Two of these results were less than ours and one of them is close.According to the molecular docking results for the three proteins Mpro, PLpro, and spike glycoprotein, both HAE and SC-CO2-Oil of S. lappa showed a considerable triple activity as anti-SARS-CoV-2 agents with close values, but the compounds which exhibited the highest score had higher content in the SC-CO2-Oil, as general.…”

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confidence: 50%

In-Silico Anti-SARS-CoV-2 Activity of Different Bioactives Green-Extracted from the Medicinal Plant Saussurea lappa Clarck

Abdulqahar,

Hussein

2023

IOP Conf. Ser.: Earth Environ. Sci.

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Since the COVID-19’s outbreak in 2019, efforts are continued to scan health and immune enhancing action of the historically known medicinal herbs. This paper describes a thorough in-silico method certain phytochemicals from Saussurea lappa Clarke, with a focus on the main protease (Mpro), papain like protease (PLpro) and the spike glycoprotein of Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The aim of our study is to explore the green-extracted phyto-bioactive compounds’ activities as potential SARS-CoV-2 inhibitor. Unlike previous studies, this study tried to investigate most polar, semipolar and nonpolar compounds from S. lappa. The plant’s dried roots oil was extracted via supercritical CO2 extractor to collect the polar and semipolar compounds. The rest semipolar and polar compounds were hydroalcoholic extracted with (50%Ethanol) from the defatted residues by the aid of sonication, filtered and freeze-dried. The two fractions were chemically profiled by subjecting to HPLC and GC-MS analyses, and results revealed thirty-three different polyphenolic compounds and terpenoids. The distinguished bioactives were subjected to the in-silico study. Among these compounds, the most effective predicted inhibitors by molecular docking were ellagic acid and rutin as inhibitors for Mpro, spike protein and PLpro with vina scores equal -8.4, -8.9 and -11.6 respectively. As far as we know, this is the first study which reports the inhibitory activity against SARS-CoV-2 of both of the green extracted hydroalcoholic extract and oil of S. lappa in an attempt to examine as much as possible of the polar semipolar and nonpolar bioactives, which were very promising. However, this work interpret only one type of computational analysis of selected phyto-bioactive compounds and further surveys are required to confirm their suitability as anti-COVID-19 treatment.

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confidence: 50%

In-Silico Anti-SARS-CoV-2 Activity of Different Bioactives Green-Extracted from the Medicinal Plant Saussurea lappa Clarck

Abdulqahar,

Hussein

2023

IOP Conf. Ser.: Earth Environ. Sci.

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“…As kaempferol from Carica papaya showed significant interactions with the target protein of COVID-19 in the experimental [ 41 ] and molecular docking study, so this compound was selected for further MD simulation. The stability of a protein–ligand complex was assessed using molecular dynamics (MD) simulations in a system under Na + 33 (57.676 Mm) and

29 (50.685 Mm).…”

Section: Methodsmentioning

confidence: 99%

SAR, Molecular Docking and Molecular Dynamic Simulation of Natural Inhibitors against SARS-CoV-2 Mpro Spike Protein

Salamat,

Kosar,

Mohyuddin

et al. 2024

Molecules

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The SARS-CoV-2 virus and its mutations have affected human health globally and created significant danger for the health of people all around the world. To cure this virus, the human Angiotensin Converting Enzyme-2 (ACE2) receptor, the SARS-CoV-2 main protease (Mpro), and spike proteins were found to be likely candidates for the synthesis of novel therapeutic drug. In the past, proteins were capable of engaging in interaction with a wide variety of ligands, including both manmade and plant-derived small molecules. Pyrus communis L., Ginko bibola, Carica papaya, Syrian rue, and Pimenta dioica were some of the plant species that were studied for their tendency to interact with SARS-CoV-2 main protease (Mpro) in this research project (6LU7). This scenario investigates the geometry, electronic, and thermodynamic properties computationally. Assessing the intermolecular forces of phytochemicals with the targets of the SARS-CoV-2 Mpro spike protein (SP) resulted in the recognition of a compound, kaempferol, as the most potent binding ligand, −7.7 kcal mol−1. Kaempferol interacted with ASP-187, CYS-145, SER-144, LEU 141, MET-165, and GLU-166 residues. Through additional molecular dynamic simulations, the stability of ligand–protein interactions was assessed for 100 ns. GLU-166 remained intact with 33% contact strength with phenolic OH group. We noted a change in torsional conformation, and the molecular dynamics simulation showed a potential variation in the range from 3.36 to 7.44 against a 45–50-degree angle rotation. SAR, pharmacokinetics, and drug-likeness characteristic investigations showed that kaempferol may be the suitable candidate to serve as a model for designing and developing new anti-COVID-19 medicines.

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“…Metabolite-based models have been created to predict the sensory quality of green tea. 19,20 Partial least square (PLS) regression is typically used to create these models.…”

Section: Introductionmentioning

confidence: 99%

Emerging trends and applications of metabolomics in food science and nutrition

Zhang,

Sun,

Elmaidomy

et al. 2023

Food Funct.

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Evaluation of antiviral activity ofCarica papayaleaves against SARS-CoV-2 assisted by metabolomic profiling

Abstract: The n-hexane extract showed a significant antiviral activity. In addition, annotated compounds exhibited high binding scores on 6 target viral proteins in silico.

Cited by 16 publications

References 57 publications

In-Silico Anti-SARS-CoV-2 Activity of Different Bioactives Green-Extracted from the Medicinal Plant Saussurea lappa Clarck

In-Silico Anti-SARS-CoV-2 Activity of Different Bioactives Green-Extracted from the Medicinal Plant Saussurea lappa Clarck

SAR, Molecular Docking and Molecular Dynamic Simulation of Natural Inhibitors against SARS-CoV-2 Mpro Spike Protein

Emerging trends and applications of metabolomics in food science and nutrition

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