Target prediction, computational identification, and network-based pharmacology of most potential phytoconstituent in medicinal leaves of <i>Justicia adhatoda</i> against SARS-CoV-2

Dagur, Pankaj; Rakshit, Gourav; Murtuja, Sheikh; Biswas, Abanish; Jha, Parineeta; Al-Khafaji, Khattab; Ghosh, Manik

doi:10.1080/07391102.2022.2059010

Cited by 4 publications

(2 citation statements)

References 35 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Therefore, the presence of significant number of H-bonds indicates a strong interaction between a ligand-protein complex. It is also answerable for drug metabolization and specificity [67] . We computed the number of H-bonds for all our ligand-protein complexes throughout the 120 ns MD simulations as expressed in Fig.…”

Section: Resultsmentioning

confidence: 99%

Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis

Rafique

Muhammad

Iqbal

et al. 2023

Journal of Molecular Liquids

View full text Add to dashboard Cite

Section: Resultsmentioning

confidence: 99%

Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis

Rafique

Muhammad

Iqbal

et al. 2023

Journal of Molecular Liquids

View full text Add to dashboard Cite

“…Even though some components do not meet the screening criteria and their pharmacokinetic values are relatively low, several studies have reported their biological activities ( Dagur et al, 2022 ). They also need to be included in a library of candidate components for screening the active compounds of FA to investigate this issue more fully.…”

Section: Resultsmentioning

confidence: 99%

“Drying effect” of fructus aurantii components and the mechanism of action based on network pharmacology and in vitro pharmacodynamic validation

et al. 2023

View full text Add to dashboard Cite

Background: Fructus aurantii (FA) is the dried, unripe fruit of the plant Citrus aurantium L. and its cultivated varieties. We investigated the drying effect of FA components and how this drying affect is achieved.Methods: We employed systems pharmacology to predict the components and targets of FA that produce its drying effect. These predictions were verified by computer simulation and animal experiments. In the latter, we measured the bodyweight, water consumption, urine output, fecal water content, rate of salivary secretion, and cross-sectional area of the long axis of the submandibular gland of mice. Immunohistochemistry was used to measure expression of aquaporin (AQP)5 in the submandibular gland, AQP2 in the kidney, and AQP3 in the colon. ELISA kits were used to measure the horizontal variation of cyclic adenosine monsophosphate (cAMP), cyclic guanosine monophosphate (cGMP) and interferon-γ.Results: Sixty-seven potentially active components of FA were screened out. FA could produce a drying effect after regulating 214 targets through 66 active components. A total of 870 gene ontology (GO) terms and 153 signaling pathways were identified. The hypoxia inducible factor-1 signaling pathway, phosphoinositide 3-kinase-protein kinase B (PI3K-AKT) signaling pathway, calcium signaling pathway, and Ras signaling pathway may have important roles in the drying effect of FA. Four components of FA were identified: sinensetin, tangeretin, 5-demethylnobiletin and chrysin. These four components could increase the serum level of interferon-γ and ratio of cyclic adenosine monophosphate:cyclic guanosine monophosphate in mice, and affect their water consumption, urine output, fecal water content and rate of salivary secretion.Conclusion: Four components of FA (tangeretin, sinensetin, chrysin, 5-Demethylmobiletin) were closely related to the Janus kinase-signal transducer and activator of transcription-3 (JAK-STAT3), PI3K-AKT, and the other signaling pathways. They can regulate the protein expression of JAK2, STAT3, PI3K, lymphocyte cell-specific protein-tyrosine kinase, vascular endothelial growth factor A, and protein kinase B1, affect water metabolism in the body and, finally, result in a drying effect.

show abstract

Medicinal and Nutritional Importance of Adhatoda vasica in Human Health

Mohanty,

Mukherjee,

Ansari

et al. 2024

Medicinal Plants and Their Bioactive Compounds in Human Health: Volume 1

View full text Add to dashboard Cite

Target prediction, computational identification, and network-based pharmacology of most potential phytoconstituent in medicinal leaves of Justicia adhatoda against SARS-CoV-2

Cited by 4 publications

References 35 publications

Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis

Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis

“Drying effect” of fructus aurantii components and the mechanism of action based on network pharmacology and in vitro pharmacodynamic validation

Medicinal and Nutritional Importance of Adhatoda vasica in Human Health

Contact Info

Product

Resources

About