In silico molecular docking study of <i>Andrographis paniculata</i> phytochemicals against TNF-α as a potent anti-rheumatoid drug

Tarachand, Sharma Pooja; Thirumoorthy, Gopishankar; Lakshmaiah, Vasantha Veerappa; Nagella, Praveen

doi:10.1080/07391102.2022.2037463

Cited by 9 publications

(3 citation statements)

References 42 publications

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“…Autodock Tools (version 1.5.7) [83,84] and AutoDock Vina (version 1.2.5) [85,86] were applied in the docking between the eight phenolics and the seven central targets. The seven central targets were as follows: HIF1A (PDB ID: 4H6J) [113,114], AKT1 (PDB ID: 4GV1) [115], TNF (PDB ID: 2AZ5) [116,117], IL6 (PDB ID: 1ALU) [118], ESR1 (PDB ID: 7UJO) [119], STAT3 (PDB ID: 6NJS) [120], and BCL2 (PDB ID: 4MAN) [121].…”

Section: Component-target Dockingmentioning

confidence: 99%

Elucidation of Anti-Obesity Mechanisms of Phenolics in Artemisiae argyi Folium (Aiye) by Integrating LC-MS, Network Pharmacology, and Molecular Docking

Liu,

Luo,

2024

Life

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The global prevalence of obesity is a pressing health issue, increasing the medical burden and posing significant health risks to humans. The side effects and complications associated with conventional medication and surgery have spurred the search for anti-obesity drugs from plant resources. Previous studies have suggested that Artemisiae argyi Folium (Aiye) water extracts could inhibit pancreatic lipase activities, control body weight increase, and improve the plasma lipids profile. However, the exact components and mechanisms were not precisely understood. Therefore, this research aims to identify the chemical profile of Aiye and provide a comprehensive prediction of its anti-obesity mechanisms. The water extract of Aiye was subjected to LC-MS analysis, which identified 30 phenolics. The anti-obesity mechanisms of these phenolics were then predicted, employing network pharmacology and molecular docking. Among the 30 phenolics, 21 passed the drug-likeness screening and exhibited 486 anti-obesity targets. The enrichment analysis revealed that these phenolics may combat obesity through PI3K-Akt signaling and MAPK, prolactin, and cAMP signaling pathways. Eight phenolics and seven central targets were selected for molecular docking, and 45 out of 56 docking had a binding affinity of less than −5 kcal/mol. This research has indicated the potential therapy targets and signaling pathways of Aiye in combating obesity.

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Section: Component-target Dockingmentioning

confidence: 99%

Elucidation of Anti-Obesity Mechanisms of Phenolics in Artemisiae argyi Folium (Aiye) by Integrating LC-MS, Network Pharmacology, and Molecular Docking

Liu,

Luo,

2024

Life

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“…However, the use of these drugs is associated with corticosteroid resistance, drug dose-limiting side effects, and inconvenient routes of administration [ 6 ]. For rheumatoid arthritis, andrographidine C of A. paniculata has been reported to be a potent anti-inflammatory drug [ 7 ]. The phytocompound, associated with fewer or minor adverse effects, may be utilized over disease-modifying anti-rheumatic drugs (DMARDs) and non-steroidal anti-inflammatory drugs (NSAIDs).…”

Section: Introductionmentioning

confidence: 99%

“…Ergosterol peroxide, a C-28-sterol, is a component of A. paniculata and many medicinal mushrooms. This phytocompound has been identified as having anti-rheumatoid, antimicrobial, cytotoxic, and immunosuppressive biological activities [ 7 , 13 ]. A diterpenoid bioactive compound in A. paniculata , 14-deoxy-14,15-dehydroandrographolide, is reported as anti-inflammatory [ 11 , 14 ].…”

Section: Introductionmentioning

confidence: 99%

In Silico Insights on the Pro-Inflammatory Potential of Polycyclic Aromatic Hydrocarbons and the Prospective Anti-Inflammatory Capacity of Andrographis paniculata Phytocompounds

Julaton

Taclendo

Oyong

et al. 2022

IJERPH

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Inflammation linked to various diseases is the biological response to certain stimuli. The pro-inflammatory potential of Polycyclic Aromatic Hydrocarbons (PAHs) as potential inducers of inflammation bound to the Toll-like Receptor 4 (TLR4) and the anti-inflammatory capacity of A. paniculata (AP) phytocompounds as prospective inhibitors of the Nuclear Factor Kappa B (NF-κB) p50 transcription factor are investigated via in silico techniques. The molecular docking of the PAHs and AP phytocompounds is performed in AutoDock Vina by calculating their binding energies. The molecular dynamics simulations (MDS) of the apo and ligand-bound complex of the top binding ligands were performed in CABS-flex. The agonists, which included the PAHs indeno(1,2,3-cd)pyrene (IP), and dibenz(a,h)anthracene (DahA), had the highest binding energies of −10 kcal/mol and −9.2 kcal/mol, respectively. The most stable antagonists in the binding site with binding energies to the NF-κB p50 were the AP phytocompounds with −5.6 kcal/mol for ergosterol peroxide and −5.3 kcal/mol for 14-deoxy-14,15-dehydroandrographolide. The MDS of the apo human TLR4 and PAH-bound TLR4, and the apo p50 and the AP phytocompound-bound NF-κB p50 showed minimal fluctuations. These results reveal that IP and DahA are significant inducers of inflammation, whereas ergosterol peroxide and 14-deoxy-14,15-dehydroandrographolide are inhibitors of the NF-κB pathway. Furthermore, the study theorizes that any inflammatory activity induced by PAH can be potentially inhibited by A. paniculata phytocompounds.

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Discovery of multitarget-directed small molecule inhibitors from Andrographis paniculata for Nipah virus disease therapy: Molecular docking, molecular dynamics simulation and ADME-Tox profiling

Mandal,

Mandal

2024

Chemical Physics Impact

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In silico molecular docking study of Andrographis paniculata phytochemicals against TNF-α as a potent anti-rheumatoid drug

Cited by 9 publications

References 42 publications

Elucidation of Anti-Obesity Mechanisms of Phenolics in Artemisiae argyi Folium (Aiye) by Integrating LC-MS, Network Pharmacology, and Molecular Docking

Elucidation of Anti-Obesity Mechanisms of Phenolics in Artemisiae argyi Folium (Aiye) by Integrating LC-MS, Network Pharmacology, and Molecular Docking

In Silico Insights on the Pro-Inflammatory Potential of Polycyclic Aromatic Hydrocarbons and the Prospective Anti-Inflammatory Capacity of Andrographis paniculata Phytocompounds

Discovery of multitarget-directed small molecule inhibitors from Andrographis paniculata for Nipah virus disease therapy: Molecular docking, molecular dynamics simulation and ADME-Tox profiling

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