Complexation of mercaptopurine anticancer drug with an iron-doped fullerene cage: DFT assessments of drug delivery approach

Darbandi, A.; Gavahi, M.; Bidabadi, E. Shirani; Kadhim, Mustafa M.; Naghsh, N.; Canli, Gülsüm; Ahmed, O.S.

doi:10.1016/j.physleta.2022.128318

Cited by 6 publications

(2 citation statements)

References 70 publications

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“…From this order, the thiol functional group was found to be the best functional group among the other hydrogen-bond-donor groups. Thiol has been known for its high anticancer agent, as some approved anticancer drugs contain sulfur and hydrogen atoms, such as mercaptopurine, 6-thioguanine, captopril, and acefylline derivatives [48][49][50][51]. It was reported that the thiol group could generate strong non-covalent interactions with the active site of the cancer cell's protein [52].…”

Section: Docking Of Xanthone-chalcone Derivativesmentioning

confidence: 99%

Molecular Docking and Molecular Dynamic Investigations of Xanthone-Chalcone Derivatives against Epidermal Growth Factor Receptor for Preliminary Discovery of Novel Anticancer Agent

Kurniawan,

Yudha,

Nugraha

et al. 2024

Indones. J. Chem.

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Epidermal growth factor receptor (EGFR) is found to be overexpressed in cancer cells as it controls angiogenesis, cell signaling, and proliferation mechanisms. Therefore, EGFR has been known as a common target for the initial screening of new anticancer agents. Either xanthone or chalcone has been evaluated as the anticancer agents, and their activity strongly depends on the type and position of the attached functional group. Therefore, molecular hybridization between xanthone and chalcone could yield novel anticancer agents through the EGFR inhibition mechanism. Herein, a series of xanthone-chalcone derivatives with hydrogen-bond-acceptor or hydrogen-bond-donor substituents at ortho, meta, and para positions was evaluated as the EGFR inhibitor. Thirty-seven xanthone-chalcones were designed and docked in the active site of EGFR. Compared to the native ligand, pristine xanthone-chalcone gave a 1.215× stronger binding energy and a 13.97× lower binding constant. Compound 3SH was found to be the most promising candidate due to its strongest binding energy (−9.71 kcal/mol) and the lowest binding constant (0.08 µM). Furthermore, molecular dynamic studies demonstrated that complex EGFR-3SH was stable for 100 ns simulation. These in silico investigations show that the xanthone-chalcone derivative is a promising novel anticancer agent to be examined through in vitro and in vivo assays.

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Section: Docking Of Xanthone-chalcone Derivativesmentioning

confidence: 99%

Molecular Docking and Molecular Dynamic Investigations of Xanthone-Chalcone Derivatives against Epidermal Growth Factor Receptor for Preliminary Discovery of Novel Anticancer Agent

Kurniawan,

Yudha,

Nugraha

et al. 2024

Indones. J. Chem.

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“…Their results displayed that the BNNT is a more suitable carrier rather than CNT for delivery of MCP. Adsorption of the MCP upon other nanocarriers has been studied such as Au 20 nanocluster [13], nanosheet [14], Fe-doped fullerene [15], silver/gold cluster [16], Si, Al and Ti doped C60 fullerenes [17].…”

Section: Introductionmentioning

confidence: 99%

Predicting adsorption behavior of 6-mercaptopurine anticancer drug upon polyaxazoline nanocarrier: A theoretical study

Rahmanifar

Azarakhshi

2022

Preprint

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Predicting adsorption behavior of the 6-Mercaptopurine (MCP) anticancer drug upon the polyaxazoline nano-carrier was investigated using DFT and TD-DFT methods by B3LYP/6-31G* level in the gas phase and water solution. Based on the thermochemical parameters, the MCP/polymer complex in the solvent water is more stable rather than the gas phase. The adsorption energies of the MCP/polymer complex displayed that the adsorption process is exothermic. The UV/Vis absorption and IR spectra analysis were calculated to investigate the changes happening in the interaction of the MCP with polymer. FMO analysis indicated that the energy gap (Eg) of the polymer decreased after the adsorption process. Electronic properties and MEP analysis were also studied. Based on NBO analysis and charge difference (ΔN), the charge transfer in MCP/polymer occurs essentially from the polymer to the MCP drug, which is consistent with the results of NBO analysis. It is predicted that the POZ polymer can be used as a drug delivery system for MCP drug.

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Classification of Methods for the Synthesis of Polyhydroxylated Fullerenes. Part 1. One‑Step Reactions

Ignatev,

Muller,

Pasynkov

et al. 2024

Chem Technol Fuels Oils

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Complexation of mercaptopurine anticancer drug with an iron-doped fullerene cage: DFT assessments of drug delivery approach

Cited by 6 publications

References 70 publications

Molecular Docking and Molecular Dynamic Investigations of Xanthone-Chalcone Derivatives against Epidermal Growth Factor Receptor for Preliminary Discovery of Novel Anticancer Agent

Molecular Docking and Molecular Dynamic Investigations of Xanthone-Chalcone Derivatives against Epidermal Growth Factor Receptor for Preliminary Discovery of Novel Anticancer Agent

Predicting adsorption behavior of 6-mercaptopurine anticancer drug upon polyaxazoline nanocarrier: A theoretical study

Classification of Methods for the Synthesis of Polyhydroxylated Fullerenes. Part 1. One‑Step Reactions

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