2018
DOI: 10.14233/ajchem.2018.21239
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A Computational Study of Anticancer Activity of Curcumin Derivatives Using in silico Drug Designing and Molecular Docking Tools

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Cited by 4 publications
(4 citation statements)
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“…Furthermore, nerolidol also inhibits the HMG CoA reductase enzyme (PDB 3CCT) with a MolDock score of -90.24 kcal/mol which indicates its potential as an anti-hyperlipidemic (Mavillapalli et al, 2017). β-Elemene possesses the endometrial anticancer activity based on in-silico studies using ArgusLab against protein ligase (PDB 5C5A) with a binding energy (-8.62 kcal/mol) better than the standard megestrol acetate (-6.35 kcal/mol) (Shefrin et al, 2018). β-Elemene was also reported to inhibit the protein hypoxia-inducible factor 1 subunit (HIF1A) (PDB 1H2M) in silico with AutoDock Tools and provided the binding energy of -5.3 kcal/mol which indicates the potential as pancreatic anticancer (Zhu et al, 2019).…”
Section: Resultsmentioning
confidence: 99%
“…Furthermore, nerolidol also inhibits the HMG CoA reductase enzyme (PDB 3CCT) with a MolDock score of -90.24 kcal/mol which indicates its potential as an anti-hyperlipidemic (Mavillapalli et al, 2017). β-Elemene possesses the endometrial anticancer activity based on in-silico studies using ArgusLab against protein ligase (PDB 5C5A) with a binding energy (-8.62 kcal/mol) better than the standard megestrol acetate (-6.35 kcal/mol) (Shefrin et al, 2018). β-Elemene was also reported to inhibit the protein hypoxia-inducible factor 1 subunit (HIF1A) (PDB 1H2M) in silico with AutoDock Tools and provided the binding energy of -5.3 kcal/mol which indicates the potential as pancreatic anticancer (Zhu et al, 2019).…”
Section: Resultsmentioning
confidence: 99%
“…Curcumin was shown to inhibit CD44 and CD166 and metalloproteinase-2, and downregulate Gli-1, Notch-1 and cyclin D1 in various types of cancer, including colon, gastric, breast, head and neck and lung cancers. The anti-cancer activity of curcumin has been studied in silico and in vitro through the analysis of its capacity to specifically target EGFR, metalloproteinase-2 and NF-κB, cancer-specific proteins [46][47][48]. Similarly, molecular docking approach also confirmed the anticancer potential of curcumin and its analogues by showing binding interaction with the GSK-3β, EGFR and Bcr-Abl proteins.…”
Section: Target Selectionmentioning
confidence: 99%
“…Theoretical absorption wavelengths, oscillator strengths (f), and main contributions to electronic transitions were computed in DMSO as solvent using TD-DFT CAM-B3LYP/6-311+G (2d, p) basis level (SMD model). Molinspiration [5,6], pkCSM [7], SwissADME [8,9], and Chemaxon [10] tools were used to investigate biological features such as absorption, distribution, metabolism, excretion, toxicity, physicochemical qualities, lipophilicity, pharmacokinetics, and drug resemblance.…”
Section: Computational Detailsmentioning
confidence: 99%
“…In DMSO as solvent, the TD-DFT CAM-B3LYP/6-311+G (2d,p) level base, theoretical absorption wavelengths, oscillator power (f), and key contributions to electronic conversion are presented (SMD model). Molinspiration [5,6], pkCSM [7], SwissADME [8,9], and ChemAxon [10] technologies are used to determine biological parameters such as absorption, distribution, metabolism, excretion, toxicity, physicochemical qualities, lipophilicity, pharmacokinetics, and drug resemblance.…”
Section: Molecular Geometrymentioning
confidence: 99%