Comparative binding studies of curcumin and tangeretin on up-stream elements of NF-kB cascade: a combined molecular docking approach

Cheemanapalli, Srinivasulu; Chinthakunta, Nagaraju; Shaikh, Nagoor Meeravali; Vutharadhi, Shivaranjani; Pamuru, Ramachandra Reddy; Chitta, Suresh Kumar

doi:10.1007/s13721-019-0196-2

Cited by 16 publications

(12 citation statements)

References 61 publications

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“…In the presence of stimuli (PAMPs, DAMPs, and cytokines), IκB undergoes phosphorylation and proteasomal degradation that dissociates the NF-κB complex, allowing NF-κB to translocate into the nucleus, leading to the expression of chemokines and pro-inflammatory cytokines (Solt and May, 2008). Curcumin acts by inhibiting the phosphorylation of IκB through inhibiting translocation and the consequent activation of NF-κB (Karunaweera et al, 2015;Cheemanapalli et al, 2019). Owing to NF-κB inhibition, there is a reduction in the production of inflammatory cytokines, such as IL-1α, IL-6, and TNF-α (Rahardjo et al, 2014;Ma et al, 2015;Yadav et al, 2015).…”

Section: Effects Of Curcumin In the Covid-19-induced Inflammatory Processmentioning

confidence: 99%

Curcumin as a Potential Treatment for COVID-19

2021

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Coronavirus disease 2019 (COVID-19) is an infectious disease that rapidly spread throughout the world leading to high mortality rates. Despite the knowledge of previous diseases caused by viruses of the same family, such as MERS and SARS-CoV, management and treatment of patients with COVID-19 is a challenge. One of the best strategies around the world to help combat the COVID-19 has been directed to drug repositioning; however, these drugs are not specific to this new virus. Additionally, the pathophysiology of COVID-19 is highly heterogeneous, and the way of SARS-CoV-2 modulates the different systems in the host remains unidentified, despite recent discoveries. This complex and multifactorial response requires a comprehensive therapeutic approach, enabling the integration and refinement of therapeutic responses of a given single compound that has several action potentials. In this context, natural compounds, such as Curcumin, have shown beneficial effects on the progression of inflammatory diseases due to its numerous action mechanisms: antiviral, anti-inflammatory, anticoagulant, antiplatelet, and cytoprotective. These and many other effects of curcumin make it a promising target in the adjuvant treatment of COVID-19. Hence, the purpose of this review is to specifically point out how curcumin could interfere at different times/points during the infection caused by SARS-CoV-2, providing a substantial contribution of curcumin as a new adjuvant therapy for the treatment of COVID-19.

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Section: Effects Of Curcumin In the Covid-19-induced Inflammatory Processmentioning

confidence: 99%

Curcumin as a Potential Treatment for COVID-19

2021

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“…Therefore, NLS can also be a target to inhibit NF-κB translocation. Besides, a blockade of interactions between NF-κB and DNA in the nucleus can also be carried out to inhibit NF-κB activation (Figure 2) [4].…”

Section: Resultsmentioning

confidence: 99%

“…The 3-dimensional structure of the protein, NF-κB protein was taken from the RSCB PDB database with ID: 3GUT [4] and downloaded in PDB format. Removal of the water molecules, ligands, and visualization of proteins was conducted by Discovery Studio 4.1.…”

Section: Proteins and Ligands Preparationmentioning

confidence: 99%

“…Bioactivity of compounds of each ligand is identified by accessing the information on the Mollinspiration web (http://www.mollinspiration.com) [9]. After that analysis was carried out based on the amount of binding energy and interactions between amino acid residues in the active sites of NF-κB with ligands [4].…”

Section: Docking and Analysismentioning

confidence: 99%

“…Blocking displacement paths to divert translocation from NF-κB can divert NF-ΚB activation. The NF-κB active complex consists of 2 subunits namely p65 and p50 subunits which have sequence homology at the Nterminal position [4]. The protein inhibitor of NF-κB is IkB Kinase (IKK) which phosphorylates IkB.…”

Section: Introductionmentioning

confidence: 99%

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A Comparative Study of Gallic Acid, Ellagic Acid, Urolithin A, and Urolithin B with NF-κB Protein as Anti Type 2 Diabetes Mellitus by In Silico

et al. 2020

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Diabetes type 2 is a common disease with clinical symptoms of abnormal insulin secretion. One of the pathways involved in the pathogenic mechanism of Type 2 Diabetes Mellitus (T2DM) is NF-κB pathway. The walnuts contain natural compounds such as gallic acid, ellagic acid, urolithin A, urolithin B, and it is potential to be antioxidants and anti-inflammatory. In this research, we focus on the comparative study of 4 compounds as an inhibitor of NF-κB complex by molecular docking interactions between NF-κB and these ligands as anti-T2DM compounds. The method is preparation of NF-κB protein using Discovery Studio 4.1, preparation of ligand: gallic acid, ellagic acid, urolithin, and urolithin B using Pyrx software. After that, molecular docking of protein-ligand was conducted by using Hex 8.0.0 software, then visualized with Discovery Studio 2019 and then analyzed the bioactivity of the compound through Mollinspiration web, respectively. The result of Mollinspiration shows that 4 compounds have good quality as a drug based on the lipinski 5 rules. The docking results show that four compounds can actively bind to the active site of NF-κB with the different bond energies. Ellagic acid is the most stable compound and the highest activity to inhibit the NF-κB pathway because it has highest binding energy than the other (-228,9 kcal/mol). Ellagic acid is an active polyphenol compound that is good to use as an antidepressant. Based on these comparative studies, ellagic acid has the best potential among the three other compounds in inhibiting NF-κB activity. In addition, all compounds can effectively inhibit the activation and translocation of NF-kB from the cytoplasm to the nucleus so the NF-κB is unable to regulate DNA sequences that encode proinflammatory proteins and then be able to reduce the pathophysiological effects of type 2 diabetes mellitus.

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RETRACTED ARTICLE: Ameliorative effect of two structurally divergent hydrazide derivatives against DSS-induced colitis by targeting Nrf2 and NF-κB signaling in mice

Khan

Shal

et al. 2022

Naunyn-Schmiedeberg's Arch Pharmacol

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Comparative binding studies of curcumin and tangeretin on up-stream elements of NF-kB cascade: a combined molecular docking approach

Cited by 16 publications

References 61 publications

Curcumin as a Potential Treatment for COVID-19

Curcumin as a Potential Treatment for COVID-19

A Comparative Study of Gallic Acid, Ellagic Acid, Urolithin A, and Urolithin B with NF-κB Protein as Anti Type 2 Diabetes Mellitus by In Silico

RETRACTED ARTICLE: Ameliorative effect of two structurally divergent hydrazide derivatives against DSS-induced colitis by targeting Nrf2 and NF-κB signaling in mice

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