Dynamics and energetics of bovine lactoferrin and phenylmethane dyes interaction followed by surface plasmon resonance

Paula, Hauster Maximiler Campos de; Coelho, Yara Luíza; Castro, Alan Stampini Benhame de; Marques, Isabela Araujo; Hudson, Eliara Acipreste; Rezende, Jaqueline de Paula; Pires, Ana Clarissa dos Santos; Silva, Luís Henrique Mendes da

doi:10.1016/j.colsurfb.2022.112794

Cited by 1 publication

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“…Although computer-simulated molecular docking technology suggests that there may be a direct binding relationship between Celastrol and the candidate proteins, the direct relationship needs further confirmation by experiments using specific methods, such as fluorescence polarization immunoassay ( Yang et al, 2021 ), isothermal titration calorimetry ( Kirley and Norman, 2022 ), and surface plasmon resonance ( Campos de Paula et al, 2022 ). Evidence of direct interaction between the proteins and Celastrol is very helpful in providing insight into the mechanism of action of Celastrol.…”

Section: Discussionmentioning

confidence: 99%

Exploration of the effect of Celastrol on protein targets in nasopharyngeal carcinoma: Network pharmacology, molecular docking and experimental evaluations

et al. 2022

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Background: Celastrol, an important extract of Tripterygium wilfordii, shows strong antitumor activity in a variety of tumors including nasopharyngeal carcinoma (NPC). However, little is known about its targets in NPC. We aimed to screen the key gene targets of Celastrol in the treatment of NPC by means of in silico analyses (including network pharmacology and molecular docking) and experimental evaluations.Methods: The main target genes of Celastrol and the genes related to NPC were obtained by retrieving the relevant biological databases, and the common targets were screened. Protein-protein interaction analysis was used to screen the hub genes. Then, a “compound-target-disease” network model was created and molecular docking was used to predict the binding of Celastrol to the candidate hub proteins. Afterward, the expression changes of the candidate genes under the administration of Celastrol were verified in vitro and in vivo.Results: Sixty genes common to Celastrol and NPC were screened out, which may be related to numerous biological processes such as cell proliferation, apoptosis, and tube development, and enriched in various pathways such as PI3K- Akt, EGFR tyrosine kinase inhibitor resistance, and Apoptosis. The tight binding ability of the candidate hub proteins (TNF, VEGFA, and IL6) to Celastrol was predicted by molecular docking [Docking energy: TNF, −6.08; VEGFA,−6.76; IL6,−6.91(kcal/mol)]. In vitro experiments showed that the expression of TNF and VEGFA decreased while the expression of IL6 increased in NPC cells (CNE2 and HONE1) treated with Celastrol. In vivo experiments suggested that Celastrol significantly reduced the weight and volume of the transplanted tumors in tumor-bearing mice in vivo. The expression of TNF, VEGFA, and IL6 in the transplanted tumor cells could be regulated by using Celastrol, and the expression trends were consistent with the in vitro model.Conclusion: Several gene targets have been filtered out as the core targets of Celastrol in the treatment of NPC, which might be involved in a variety of signaling pathways. Hence, Celastrol may exert its anti-NPC activity through multiple targets and multiple pathways, which will provide new clues for further research. Future experiments are warranted to validate the findings.

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Section: Discussionmentioning

confidence: 99%