Design of New Quinazoline Derivative as EGFR (Epidermal Growth Factor Receptor) Inhibitor through Molecular Docking and Dynamics Simulation

Rasyid, Herlina; Purwono, Bambang; Pranowo, Harno Dwi

doi:10.22146/ijc.57012

Cited by 3 publications

(2 citation statements)

References 36 publications

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“…Thus, there was no significant change in terms of the SASA values of the complexes during the simulation. Overall, the values of both RoG and SASA values showed that the structures of EGFR-xanthone-chalcone complexes were relatively stable during the molecular dynamic simulations for 100 ns, which was in agreement with the other works [7,14,[58][59][60].…”

Section: Molecular Dynamics Of Xanthone-chalcone Derivativessupporting

confidence: 90%

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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: Molecular Dynamics Of Xanthone-chalcone Derivativessupporting

confidence: 90%

“…Computer-aided drug design offers a powerful tool to design and screen new chemotherapy agents [6][7]. In this in silico assay, the crystalline structure of protein receptors inside the cancer cells is modeled and simulated in the presence of a new chemotherapy agent [8].…”

Section: ■ Introductionmentioning

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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Gefitinib derivatives and drug-resistance: A perspective from molecular dynamics simulations

Ahmadi

Mohammadnejadi

Razzaghi‐Asl

2023

Computers in Biology and Medicine

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Target-Based Small Molecule Drug Discovery for Colorectal Cancer: A Review of Molecular Pathways and In Silico Studies

et al. 2022

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Colorectal cancer is one of the most prevalent cancer types. Although there have been breakthroughs in its treatments, a better understanding of the molecular mechanisms and genetic involvement in colorectal cancer will have a substantial role in producing novel and targeted treatments with better safety profiles. In this review, the main molecular pathways and driver genes that are responsible for initiating and propagating the cascade of signaling molecules reaching carcinoma and the aggressive metastatic stages of colorectal cancer were presented. Protein kinases involved in colorectal cancer, as much as other cancers, have seen much focus and committed efforts due to their crucial role in subsidizing, inhibiting, or changing the disease course. Moreover, notable improvements in colorectal cancer treatments with in silico studies and the enhanced selectivity on specific macromolecular targets were discussed. Besides, the selective multi-target agents have been made easier by employing in silico methods in molecular de novo synthesis or target identification and drug repurposing.

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Design of New Quinazoline Derivative as EGFR (Epidermal Growth Factor Receptor) Inhibitor through Molecular Docking and Dynamics Simulation

Cited by 3 publications

References 36 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

Gefitinib derivatives and drug-resistance: A perspective from molecular dynamics simulations

Target-Based Small Molecule Drug Discovery for Colorectal Cancer: A Review of Molecular Pathways and In Silico Studies

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