A review of computational studies and bioinformatics analysis of effective drug as an inhibitor against EGFR/VEGFR-2 kinases
H. Ibraheim, M., Maher, I., Khater, I. (2024). A review of computational studies and bioinformatics analysis of effective drug as an inhibitor against EGFR/VEGFR-2 kinases. EKB Journal Management System, 2024(1), 143-155. doi: 10.21608/bfszu.2023.233901.1304
Mona H. Ibraheim; Ibrahim Maher; Ibrahim Khater. "A review of computational studies and bioinformatics analysis of effective drug as an inhibitor against EGFR/VEGFR-2 kinases". EKB Journal Management System, 2024, 1, 2024, 143-155. doi: 10.21608/bfszu.2023.233901.1304
H. Ibraheim, M., Maher, I., Khater, I. (2024). 'A review of computational studies and bioinformatics analysis of effective drug as an inhibitor against EGFR/VEGFR-2 kinases', EKB Journal Management System, 2024(1), pp. 143-155. doi: 10.21608/bfszu.2023.233901.1304
H. Ibraheim, M., Maher, I., Khater, I. A review of computational studies and bioinformatics analysis of effective drug as an inhibitor against EGFR/VEGFR-2 kinases. EKB Journal Management System, 2024; 2024(1): 143-155. doi: 10.21608/bfszu.2023.233901.1304

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

Bulletin of Faculty of Science, Zagazig University
Article 15, Volume 2024, Issue 1, April 2024, Page 143-155  XML PDF (2.09 MB)
Document Type: Original Article
DOI: 10.21608/bfszu.2023.233901.1304
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Authors
Mona H. Ibraheim1; Ibrahim Maher email 2; Ibrahim Khater3
1Biophysics Branch-Department of Physics - faculty of science - Zagazig University
2Awlila-behind Ali Mobarak school
3Biophysics Department, Faculty of Science, Cairo University, Giza, Egypt.
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.
Keywords
molecular docking; EGFR; VEGFR-2; molecular dynamic simulation
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