Antibiotics

doi:10.1002/bit.260070109

Cited by 3 publications

(2 citation statements)

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“…Molecular docking analysis is a quick approach for screening drugs based on the highest bond affinity energy (∆G). 32 Molecular docking data revealed that various A. paniculata metabolites had lower ∆G than Dexamethasone, the positive control. A lower ∆G value suggests that the ligand and protein are more stable.…”

Section: Molecular Docking Analysismentioning

confidence: 99%

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Screening and Identification of Metabolites from Sambiloto (Andrographis paniculata) Ethanol Extract for Pro-Inflammatory Cytokines Inhibitory through In Silico and In Vitro Approaches

Lukito,

Iswantini,

Antariksa

et al. 2024

Pharmacogn J.

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Objective: Andrographis paniculata has long been a traditional medicinal plant in Indonesia. This study is intended to evaluate the anti-pro-inflammatory cytokines of 98% ethanol extract of A. paniculata by in vitro and in silico approaches. Inhibition of pro-inflammatory cytokines is also one of the therapies in treating COVID-19. Methods: The molecular docking approach was utilized as a first screening to evaluate the potential for suppression of macrophage cell activation; an ADMET prediction test was performed to determine the pharmacological, pharmacokinetic, and toxicity as a therapeutic target. TNF-α, IL-1ß, and IL-6 levels were measured using an ELISA method to investigate anti-cytokine pro-inflammatory activity in LPS-induced RAW 264.7 macrophage cells. LC-MS/MS was used to identify additional metabolite compounds. Results: Ethanol extract containing particular metabolites 14-Deoxyandrographoside and 14-Deoxy-17-hydroxyandrographolide inhibited TNF-α and IL-1β by 100% and IL-6 by 85.59%, respectively. While compared to the Dexamethasone molecule as a positive control, preliminary screening and ADMET prediction for the metabolite compound 14-Deoxyandrographoside exhibited relatively high binding stability to the CD14 receptor by -7.5 kcal/mol and was safe against various ADMET indications. Conclusions: This study reveals that the compound 14-Deoxyandrographoside in pure ethanol extract is a potential anticytokine agent candidate for treating pro-inflammatory cytokines, including COVID-19 infection.

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Section: Molecular Docking Analysismentioning

confidence: 99%

“…These results may provide a further understanding of the strength of the bond between the ligand and the receptor and the interactions of the amino acid residues involved in the ligand-receptor complex. 32 Viability Test…”

Section: Admet Predictionsmentioning

confidence: 99%