A New Investigation into the Molecular Mechanism of Andrographolide towards Reducing Cytokine Storm

Abstract

Cytokine storm is a condition in which the immune system produces an excessive number of inflammatory signals, which can result in organ failure and death. It is also known as cytokine release syndrome, CRS, or simply cytokine storm, and it has received a lot of attention recently because of the COVID-19 pandemic. It appears to be one of the reasons why some people experience life-threatening symptoms from COVID-19, a medical condition induced by SARS-CoV-2 infection. In situations where natural substances can be exploited as therapeutics to reduce cytokine storm, the drug development process has come to the rescue. In the present study, we tested the potentiality of Andrographolide, labdane diterpenoid targeting several key cytokines that are secreted as a result of cytokine storm. We used molecular docking analyses, molecular dynamics simulations, and pharmacokinetic properties to test the stability of the complexes. The compound’s binding energy with some cytokines was over −6.5 Kcal/mol. Furthermore, a post-molecular dynamics (MD) study revealed that Andrographolide was extremely stable with these cytokines. The compound’s pharmacokinetic measurements demonstrated excellent properties in terms of adsorption, distribution, metabolism, and excretion. Our research revealed that this compound may be effective in lowering cytokine storm and treating severe symptoms.

An Evaluation of the Novel Biological Properties of Diterpenes Isolated from Plectranthus ornatus Codd. In Vitro and In Silico

“…The docking energy score of stachydrine with TNF-α is −6.8 and hydrogen bonding with ARG: 332, ARG: 372 and VAL: 373 was observed [ 77 ]. The andrographolide, a labdane diterpene, binding energy with GM-CSF was −6.2 kcal/mol [ 79 ]. When the binding energy is lower than −5.0 kcal/mol, a better binding profile is shown [ 80 ].…”

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

“…2,3 The cause of ARDS in COVID-19 infection is the occurrence of a cytokine storm. 4 Cytokine storm is an event of excessive release of pro-inflammatory cytokines due to an uncontrolled systemic inflammatory response. 5 Sustained cytokine storm causes tissue damage, increasing the risk of vascular hyperpermeability, multiorgan failure, and death.…”

Exploring the Medicinal Potential of Blumea balsamifera: Insights from Molecular Docking and Molecular Dynamics Simulations Analyses

“…Previous in silico research on the development of drugs to treat COVID-19 patients found that secondary metabolite compounds such as amentoflavone, 7-Ogalloylquercetin, kaempferitrin, and gallagic acid, a secondary flavonoid metabolite, can inhibit some proteins involved in the SARS-CoV-2 life cycle such as protease (M pro and PL pro ), RNA-dependent RNA polymerase (RdRp), and Spike protein with stable binding conformation [11]. According to other research, compounds classified as secondary metabolites, like andrographolide, have been shown to be effective in inhibiting interleukin [12]. Based on the findings of these studies, secondary metabolite compounds can inhibit the proteins involved in the SARS-CoV-2 life cycle as well as the protein that causes cytokine storm syndrome.…”