Computational Molecular Docking Analysis and Visualisation of Anthocyanins for Anticancer Activity

Sravani, M.; Kumaran, Akash; Dhamdhere, Aditi Tulshiram; Kumar, Nachimuthu Senthil

doi:10.31033/ijrasb.8.1.18

Cited by 13 publications

(8 citation statements)

References 11 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The docking between protein and ligand, ligand-binding mech- ecules using BIOVIA Discovery Studio 2021 Client [18]. The tertiary structure of a protein is predicted with PyMOL 2.5.0.…”

Section: Molecular Docking Of Bioactive Compounds Derived From Moringa Oleifera With P53 Protein In the Apoptosis Pathway Of Oral Squamoumentioning

confidence: 99%

“…Eight bioactive compounds from M. oleifera were selected which possess anti-cancer property based on literature review [4,20,21]. The 3D structures of those compounds were downloaded with help of PubChem database in SDF file format, which then was converted to .pdb file format using the BIOVIA Discovery Studio 2021 Client [18] (Fig. 3).…”

Section: Selection Of Compoundsmentioning

confidence: 99%

See 1 more Smart Citation

Molecular docking of bioactive compounds derived from Moringa oleifera with p53 protein in the apoptosis pathway of oral squamous cell carcinoma

2021

View full text Add to dashboard Cite

Moringa oleifera is nowadays raising as the most preferred medicinal plant, as every part of the moringa plant has potential bioactive compounds which can be used as herbal medicines. Some bioactive compounds of M. oleifera possess potential anti-cancer properties which interact with the apoptosis protein p53 in cancer cell lines of oral squamous cell carcinoma. This research work focuses on the interaction among the selected bioactive compounds derived from M. oleifera with targeted apoptosis protein p53 from the apoptosis pathway to check whether the bioactive compound will induce apoptosis after the mutation in p53. To check the toxicity and drug-likeness of the selected bioactive compound derived from M. oleifera based on Lipinski’s Rule of Five. Detailed analysis of the 3D structure of apoptosis protein p53. To analyze protein’s active site by CASTp 3.0 server. Molecular docking and binding affinity were analyzed between protein p53 with selected bioactive compounds in order to find the most potential inhibitor against the target. This study shows the docking between the potential bioactive compounds with targeted apoptosis protein p53. Quercetin was the most potential bioactive compound whereas kaempferol shows poor affinity towards the targeted p53 protein in the apoptosis pathway. Thus, the objective of this research can provide an insight prediction towards M. oleifera derived bioactive compounds and target apoptosis protein p53 in the structural analysis for compound isolation and in-vivo experiments on the cancer cell line.

show abstract

“…The docking between protein and ligand, ligand-binding mech- ecules using BIOVIA Discovery Studio 2021 Client [18]. The tertiary structure of a protein is predicted with PyMOL 2.5.0.…”

Section: Molecular Docking Of Bioactive Compounds Derived From Moringa Oleifera With P53 Protein In the Apoptosis Pathway Of Oral Squamoumentioning

confidence: 99%

Section: Selection Of Compoundsmentioning

confidence: 99%

Molecular docking of bioactive compounds derived from Moringa oleifera with p53 protein in the apoptosis pathway of oral squamous cell carcinoma

2021

View full text Add to dashboard Cite

show abstract

“…The latest literature reports show that molecular docking is crucial for discovering new compounds for medical use, predicting interactions between ligands and targets, and comprehending the relationships between structure and activity [ 74 , 75 ]. In silico study of anthocyanidins and anthocyanins, activity has been of interest in various biomedical applications [ 4 , 76 , 77 , 78 , 79 ]. Through molecular docking simulations, researchers have identified favorable inhibitory interactions between anthocyanins and the active sites of enzymes like α-glucosidase and α-amylase [ 4 , 76 , 78 , 79 ].…”

Section: Resultsmentioning

confidence: 99%

Prebiotic Systems Containing Anthocyanin-Rich Pomegranate Flower Extracts with Antioxidant and Antidiabetic Effects

Gościniak,

Rosiak,

Szymanowska

et al. 2024

Pharmaceutics

View full text Add to dashboard Cite

Pomegranate flower extract, rich in anthocyanins, demonstrates beneficial health-promoting properties such as an anti-diabetic and antioxidant effect, among others. However, the potential health-promoting properties may be hindered by the low stability of anthocyanins. Therefore, the aim of our study was to assess whether stabilizing carriers, namely HP-γ-cyclodextrin (HP-γ-CD), α-cyclodextrin (α-CD), Methyl-β-cyclodextrin (Me-β-CD), Inulin (Inu) and Arabic gum (AGu) affect the antioxidant and antidiabetic activity of lyophilized pomegranate flower extract, how they influence stability, release profile, and whether the systems exhibit prebiotic activity. Interactions between pomegranate flower extract and these factors were analyzed using FT-IR. The structures were examined through microscopic imaging while for the prepared prebiotic systems, antidiabetic activity was determined and confirmed by the inhibition of α-amylase and α-glucosidase; antioxidant activity was expressed by DPPH and CUPRAC assays. The content of pelargonidin-3,5-glucoside in these systems was assessed using the HPLC method. The release profiles of pelargonidin-3,5-glucoside were examined in a medium at pH = 6.8 and pH = 1.2, and the stability was assessed after subjecting the systems to high temperatures (T = 90 °C). The prebiotic potential was evaluated for 10 prebiotic bacterial strains (Lactobacillus acidophilus, Lactobacillus casei, Lactobacillus plantarum, Lactobacillus brevis Lactobacillus rhamnosus gg, Lactobacillus reuteri, Pediococcus pentosaceus, Lactococcus lactis, Lactobacillus fermentum lf, Streptococcus thermophilus). As a result of the conducted research, better functionalities of the obtained systems containing Pomegranate flower extract were proven in terms of prebiotic and antidiabetic effects. The obtained delivery systems for pelargonidin-3,5-glucoside allow for better use of its health-promoting effects.

show abstract

“…Molecular docking studies were performed, as described earlier 22 . Briefly, 3D‐protein structures of MAPK proteins p38 (PDB ID: 1R39), ERK and (PDB ID: 6SLG) were identified and downloaded in Protein Databank (PDB) format.…”

Section: Methodsmentioning

confidence: 99%

“…Molecular docking studies were performed, as described earlier. 22 Briefly, 3D-protein structures of MAPK proteins p38 (PDB ID: 1R39),…”

Section: Molecular Docking Studiesmentioning

confidence: 99%

Caffeic acid phenethyl ester mediates apoptosis in serum‐starved HT29 colon cancer cells through modulation of heat shock proteins and MAPK pathways

Yahya,

Sulaiman,

Sudhandiran

2024

Cell Biochemistry & Function

View full text Add to dashboard Cite

Colorectal cancer (CRC) is among the most prevalent gastrointestinal cancers of epithelial origin worldwide, with over 2 million cases detected every year. Emerging evidence suggests a significant increase in the levels of inflammatory and stress‐related markers in patients with CRC, indicating that oxidative stress and lipid peroxidation may influence signalling cascades involved in the progression of the disease. However, the precise molecular and cellular basis underlying CRC and their modulations during bioactive compound exposure have not yet been deciphered. This study examines the effect of caffeic acid phenethyl ester (CAPE), a natural bioactive compound, in HT29 CRC cells grown under serum‐supplemented and serum‐deprived conditions. We found that CAPE inhibited cell cycle progression in the G2/M phase and induced apoptosis. Migration assay confirmed that CAPE repressed cancer invasiveness. Protein localisation by immunofluorescence microscopy and protein expression by western blot analysis reveal increased expressions of key inflammatory signalling mediators such as p38α, Jun N‐terminal kinase and extracellular signal‐regulated kinase (ERK) proteins. Molecular docking data demonstrates that CAPE shows a higher docking score of −5.35 versus −4.59 to known p38 inhibitor SB203580 as well as a docking score of −4.17 versus −3.86 to known ERK1/2 inhibitor AZD0364. Co‐immunoprecipitation data reveals that CAPE treatment effectively downregulates heat shock protein (HSP) expression in both sera‐supplemented and limited conditions through its interaction with mitogen‐activated protein kinase 14 (MAPK14). These results suggest that stress induction via serum starvation in HT29 CRC cells leads to the induction of apoptosis and co‐ordinated activation of MAPK‐HSP pathways. Molecular docking studies support that CAPE could serve as an effective inhibitor to target p38 and MAPK compared to their currently known inhibitors.

show abstract

Computational Molecular Docking Analysis and Visualisation of Anthocyanins for Anticancer Activity

Cited by 13 publications

References 11 publications

Molecular docking of bioactive compounds derived from Moringa oleifera with p53 protein in the apoptosis pathway of oral squamous cell carcinoma

Molecular docking of bioactive compounds derived from Moringa oleifera with p53 protein in the apoptosis pathway of oral squamous cell carcinoma

Prebiotic Systems Containing Anthocyanin-Rich Pomegranate Flower Extracts with Antioxidant and Antidiabetic Effects

Caffeic acid phenethyl ester mediates apoptosis in serum‐starved HT29 colon cancer cells through modulation of heat shock proteins and MAPK pathways

Contact Info

Product

Resources

About