Biochemical evaluation and molecular docking assessment of the anti-inflammatory potential of Phyllanthus nivosus leaf against ulcerative colitis

Johnson, Titilayo Omolara; Odoh, Kenneth Daniel; Nwonuma, Charles Obiora; Akinsanmi, Augustina Oduje; Adegboyega, Abayomi Emmanuel

doi:10.1016/j.heliyon.2020.e03893

Cited by 29 publications

(22 citation statements)

References 42 publications

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“…The present study demonstrates that bioactive compounds from betel leaves have a significantly higher binding free energy to all of the targeted proteins compared to controls. A study conducted by Johnson et al (2020) docked a total of 43 compounds from Phyllanthus nivosus leaves on TNF-α using PyRx. The binding free energies were found to range from the highest −2 kcal/mol to the lowest 6.3 kcal/mol.…”

Section: Resultsmentioning

confidence: 99%

Immunomodulatory potential of bioactive compounds of betel leaf extract targeting COVID-19 immunological human host proteins: An in silico study

Fatimawali¹,

Kalalo²,

Broolin³

et al. 2022

J App Pharm Sci

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Forests contain nearly all of the natural resources required by humans. Apart from food, the community makes use of forest products for medicinal purposes. Betel (Piper betle L.) is one of the numerous forest plants that thrive in the forests of North Sulawesi. The leaves and fruits are used by indigenous people as anti-inflammatory medications, deodorizing body odors, and for maintaining health. Natural medicine has recently been included in clinical trials as immunomodulators in COVID-19 patients. This study aimed to identify novel immunomodulatory compounds derived from betel leaf for the treatment of COVID-19 symptoms, particularly proinflammatory cytokines (tumor necrosis factor-alpha, interleukin-1beta, interleukin-6, and nuclear factor kappa B). These cytokines are critical in modulating immune responses. Bioactive compounds from betel leaves were extracted and identified using gas chromatography-mass spectrometry. These compounds were used as ligands for PyRx-based molecular docking. The admetSAR and SwissADME were used to predict ADMET (absorption, distribution, metabolism, excretion, and toxicity) and Lipinski's rule of five parameters of the studied compounds. This study discovered that 17 compounds exhibited higher binding energy than the control immunomodulatory agents (β-glucan and thiopurine). Only one of the compounds violated Lipinski's rule of five. ADMET predictions indicated that the compounds possess favorable and safe pharmacokinetic properties, making them suitable for development as drug candidates. The research findings suggest that bioactive compounds derived from betel leaf may prove beneficial in the treatment of COVID-19, particularly in the context of cytokine storms.

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Section: Resultsmentioning

confidence: 99%

Immunomodulatory potential of bioactive compounds of betel leaf extract targeting COVID-19 immunological human host proteins: An in silico study

Fatimawali¹,

Kalalo²,

Broolin³

et al. 2022

J App Pharm Sci

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“…The screening of the phytochemical compounds from the oil was performed by docking them on selected binding pockets of SARS-CoV-2 proteins and ranked based on their binding energies. The multiple docking of the ligands and proteins was done with Autodock Vina in PyRx software (Tsao et al 2020;Johnson et al 2020). The molecular docking results were organized on an Excel spreadsheet, and the Heat Map of the data was viewed using the Conditional Formatting function.…”

Section: Docking Procedures and Analysis Of Resultsmentioning

confidence: 99%

In silico identification of compounds from Nigella sativa seed oil as potential inhibitors of SARS-CoV-2 targets

Duru

Adegboyega

2021

Bull Natl Res Cent

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Background The growing number of cases, severity and fatality of the COVID-19 pandemic, coupled with the fact that no cure has been found has made infected individuals especially in Africa, to resort to the consumption of different natural products to alleviate their condition. One of such plant materials that have been consumed to remedy the severity of this viral infection is the oil of Nigella sativa seed commonly called black seed oil. In this study, we extracted and characterized the oil from this seed using gas chromatography coupled to a mass selective detector to identify the component phytochemicals. Site-directed multiligand docking of the identified compounds was performed on SARS-CoV-2 molecular targets- Replicase polyprotein 1a, RNA binding protein of NSP9, ADP ribose phosphatase of NSP3, 3-chymotrypsin-like protease 3CLpro, and RNA-dependent RNA polymerase RDRP, and ACE2–angiotensin-converting enzyme from the Homo sapiens. Results The binding affinity of caryophyllene oxide was the highest on 3CLpro (− 6.0 kcal/mol), NSP3 (− 6.3 kcal/mol), NSP9 (− 6.3 kcal/mol), and RDRP (− 6.9 kcal/mol) targets, while α-bergamotene gave the best binding affinity on RPIA (5.7 kcal/mol) target. The binding affinity of β-bisabolene on the ACE2 target (− 8.0 kcal/mol) was almost the same as Remdesivir (− 8.1 kcal/mol). The ADMET properties of these three phytochemicals showed that they are good drug leads for these SARS-CoV-2 receptors. Conclusion The findings from this study strongly indicate that the reported recovery from COVID-19 infection claimed by patients who consumed black seed oil could be linked to the presence of caryophyllene oxide, α-bergamotene, and β-bisabolene in this natural product.

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“…This work is licensed under the Creative Commons Attribution 4.0 International License PyRx. 22 Molecular interactions between protein and ligands were viewed with BIOVIA discovery studio 2020.…”

Section: Molecular Docking Analysismentioning

confidence: 99%

Phytochemical Evaluation and Molecular Docking of Bioactive Compounds from the Roots of Dictyandra arborescens (Welw.) against Plasmodium berghei protein Targets

2021

TJNPR

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Since the creation of man, he has continuously familiarized himself with plants and uses them for the treatment of different ailments. This relationship between plants and man has developed such that a lot of plants are now used as medicines. 1 The use of plants to treat diseases continued at an alarming rate while plant-derived drugs also increased. Despite the screening techniques and discovery of modern drugs, traditional knowledge of medicinal plants has given insights into the discovery and development of important drugs. 2 Patronage of indigenous medicinal plants is often attributed to the fact that they are readily available, cheaper, and usually consumed raw or as uncomplicated medicinal preparations. Presently, folklore medicine has formed an essential part of complementary and alternative medicines. These medicinal preparations from herbs often have

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Biochemical evaluation and molecular docking assessment of the anti-inflammatory potential of Phyllanthus nivosus leaf against ulcerative colitis

Cited by 29 publications

References 42 publications

Immunomodulatory potential of bioactive compounds of betel leaf extract targeting COVID-19 immunological human host proteins: An in silico study

Immunomodulatory potential of bioactive compounds of betel leaf extract targeting COVID-19 immunological human host proteins: An in silico study

In silico identification of compounds from Nigella sativa seed oil as potential inhibitors of SARS-CoV-2 targets

Phytochemical Evaluation and Molecular Docking of Bioactive Compounds from the Roots of Dictyandra arborescens (Welw.) against Plasmodium berghei protein Targets

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