A Computational Study of Anticancer Activity of Curcumin Derivatives Using in silico Drug Designing and Molecular Docking Tools

Shefrin, Seyad; Manakadan, Asha Asokan; Saranya, T.S.

doi:10.14233/ajchem.2018.21239

Cited by 4 publications

(4 citation statements)

References 11 publications

(11 reference 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%

Molecular Docking of Michelia alba Leaves Active Compounds Against Human Epidermal Growth Factor Receptor 2 (HER-2)

Isman¹,

Pratama²,

Fadlan

2022

Al-Kimia

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Breast cancer characterized by overexpression of the human epidermal growth factor receptor-2 (HER-2) and is a deadly disease worldwide. Chemotherapy with drugs targeting HER-2 is less effective and shows various drawbacks. This study aimed to study anticancer potential of active compounds contained in Michelia alba through molecular docking against HER-2. The molecular docking study was performed toward HER-2 receptor (PDB: 3PP0) containing 30Q native ligand with MCULE. The results showed that cis-linalool oxide, trans-linalool oxide, linalool, β-elemena, α-humulene, and nerolidol contained in M. alba leaves had lower docking scores than quercetin as control. Nerolidol showed the lowest docking score among all compounds. The active compounds in the leaves of M. alba have the potential as a HER-2 inhibitor in silico.

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Section: Resultsmentioning

confidence: 99%

Molecular Docking of Michelia alba Leaves Active Compounds Against Human Epidermal Growth Factor Receptor 2 (HER-2)

Isman¹,

Pratama²,

Fadlan

2022

Al-Kimia

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“…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%

The Crosstalk between Phytotherapy and Bioinformatics in the Management of Cancer

Elbasyouni,

Wilson Kpordze,

Suliman Hussein

et al. 2023

Recent Advances in Alternative Medicine

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Natural products and medicinal plants have been extremely important contributors to the field of drug development due to their ability to bind to and change cellular targets that have been linked to cancer. On the other hand, when it comes to the quest for alternative treatments for cancer, bioinformatics and databases are of critical importance to the field of cancer research. The knowledge of drug-target interactions, the prediction of therapeutic efficacy and side effects, the identification of novel drug targets, and the repurposing of current medications are all made easier by computer-aided drug design and network pharmacology. Through the use of bioinformatics, researchers are able to get a more in-depth understanding of the biology behind cancer and speed up the process of developing plant-based therapy options that are effective, safe, affordable and available. In this chapter, we provide a comprehensive review of computer-aided drug design and network pharmacology together with their importance in plant-based drug discovery in the era of cancer.

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“…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%

Computational Quantum Chemical with Biological Studies on Uracil-5-Tertiary Sulfonamides

Gaurav¹,

Krishna

2021

JPRI

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Aims: To study Computational Quantum Chemical (CQC), Pharmacokinetic and other biological components are listed in pairs of Uracil-5-Tertiary Sulfonamides “5-(4-(2,3-dihydrobenzo [b] [1,4]dioxine-2-carbonyl)piperazin-1-yl)sulfonyl)pyrimidine-2,4(1H, 3H)-dione ” (I) and “N-butyl-N-methyl-2,4-dioxo-1,2,3,4 -tetrahydropyrimidine-5-sulfonamide ” (II). Methodology: NMR (1H, 13C), FT-Raman, FT-IR, and UV-Vis spectral chemical data were calculated and reported. DFT values for both combinations (I and II) were calculated using B3LYP / 6-31 + G (d, p) and B3LYP / 6-311 + G (2d, p). NMR chemical modification was calculated using the independent atomic orbital measurement method (GIAO). UV-Vis display is also calculated using the same basic sets. Conclusion: The limits of Hyperpolarizability, HOMO and LUMO are listed. Pharmacokinetic properties (ADMET), drug similarity, bioactivity school, logP, pKa calculated using Molinspiration, pkCSM, Swiss ADME, Chem Axon.

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A Computational Study of Anticancer Activity of Curcumin Derivatives Using in silico Drug Designing and Molecular Docking Tools

Cited by 4 publications

References 11 publications

Molecular Docking of Michelia alba Leaves Active Compounds Against Human Epidermal Growth Factor Receptor 2 (HER-2)

Molecular Docking of Michelia alba Leaves Active Compounds Against Human Epidermal Growth Factor Receptor 2 (HER-2)

The Crosstalk between Phytotherapy and Bioinformatics in the Management of Cancer

Computational Quantum Chemical with Biological Studies on Uracil-5-Tertiary Sulfonamides

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