Molecular Docking Analysis from Bryophyllum pinnatum Compound as A COVID-19 Cytokine Storm Therapy

Abstract

BACKGROUND: Cytokine storm is a condition that typically develops during severe COVID-19 viral infection and contributes cause of death. Bryophyllum pinnatum is a herbal medicinal that has an impact as an anti-inflammatory agent. B. pinnatum may be used as a therapeutic agent for cytokine storms. AIM: We were investigating the molecular interactions of B. pinnatum active compounds with cytokines involved in COVID-19 infection. METHODS: We did the molecular docking approach using the active chemicals from Bryphyllum pinnatum, which was available on the PubChem website. Meanwhile, the protein utilized is retrieved from the protein databank. Pyrx 9.5, Pymol, and Discovery Studio software were used to evaluate and visualize the interaction results between ligands and the proteins formed. RESULTS: Bryophyllin B has the strongest affinity to IL-6, whereas Bryotoxin A had the highest binding to Gly-ACE and TNF alpha. Pharmacokinetic predictions indicate that Bryophyllin B has a good pharmacokinetic profile but a low toxicity profile due to a reproductive effect. On the other hand, Bryotoxin A has a poor pharmacokinetic profile but is safe for human use. CONCLUSIONS: Bryophyllin B and Bryotoxin A show potential as a therapy for the cytokine storm of COVID-19 infection. However, further study is required to examine the effectiveness and toxicity of these compounds.