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A review of computational studies and bioinformatics analysis of effective drug as an inhibitor against EGFR/VEGFR-2 kinases

Article

Last updated: 24 Dec 2024

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Tags

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Abstract

Endothelial cells from cancerous tissues that express the VEGFR-2 (vascular endothelial growth factor receptor-2) start up a cascade of signaling pathways that promote tumor angiogenesis and improve cancer cell proliferation, survival, vascular permeability, and migration. Vascular endothelial growth factor (VEGF) and its receptor are important factors in physiological and pathologic angiogenesis, which has been associated with the growth and development of metastases in ovarian cancer. Through several signaling systems, EGFR (epidermal growth factor receptor) regulates cell growth, proliferation, and death. By using molecular docking drug-likeness models, pharmacokinetic, interaction analysis, and molecular dynamic simulation, the aim is to discover new inhibitors for EGFR and VEGFR-2 kinases. About 16 ligands were obtained from the drug bank and were tested against the 2 kinases by molecular docking mechanism. The compound 3C produced the highest docking score, better drug-likeness score, important pharmacokinetic properties, and strong interaction between 3C and amino acids of the 2 kinases. To evaluate the stability of the EGFR and VEGFR-2 kinases-2C complexes, molecular dynamic simulation was also performed. the stability was investigated by root mean square deviation (RMSD), radius of gyra,tion (Rg), and number of Hydrogen bonds. So, Inhibiting the signaling pathway of proteins that play a crucial role in the growth of cancer may be possible using compound 3C.

DOI

10.21608/bfszu.2023.233901.1304

Keywords

Molecular docking, eGFR, VEGFR-2, Molecular dynamic simulation

Authors

First Name

Mona

Last Name

H. Ibraheim

MiddleName

-

Affiliation

Biophysics Branch-Department of Physics - faculty of science - Zagazig University

Email

mhmekky@yahoo.com

City

Zagazig

Orcid

-

First Name

Ibrahim

Last Name

Maher

MiddleName

-

Affiliation

Awlila-behind Ali Mobarak school

Email

imaher@science.zu.edu.eg

City

Awlila

Orcid

-

First Name

Ibrahim

Last Name

Khater

MiddleName

-

Affiliation

Biophysics Department, Faculty of Science, Cairo University, Giza, Egypt.

Email

ikhater@sci.cu.edu.eg

City

-

Orcid

-

Volume

2024

Article Issue

1

Related Issue

47419

Issue Date

2024-04-01

Receive Date

2023-09-03

Publish Date

2024-04-01

Page Start

143

Page End

155

Print ISSN

1110-1555

Link

https://bfszu.journals.ekb.eg/article_352649.html

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https://bfszu.journals.ekb.eg/service?article_code=352649

Order

15

Type

Original Article

Type Code

838

Publication Type

Journal

Publication Title

Bulletin of Faculty of Science, Zagazig University

Publication Link

https://bfszu.journals.ekb.eg/

MainTitle

A review of computational studies and bioinformatics analysis of effective drug as an inhibitor against EGFR/VEGFR-2 kinases

Details

Type

Article

Created At

24 Dec 2024