ABSTRACT

Epidermal growth factor (EGF) has been found to be expressed and altered in a variety of malignancies and it plays a significant role in tumor development and progression, including cell proliferation, regulation of apoptotic cell death, angiogenesis and metastatic spread. A series of para-substituted pyrazolyl-thiazolinone derivatives were chosen for molecular modelling studies to establish quantitative relationship between structure and biological activities of the compounds using software MDS version 4.2 (VlifeScience). Based on these studies new molecules were designed. Molecular docking study was performed to check the receptor and ligand interaction or binding affinity by using the receptor 1M17. It was found that there was only one sigma-? bond in the binding pocket. The benzene ring of erlotinib formed one sigma-? bond with PHE699A (distance: 3.97 A0 ). The model between compound MCR 004 and the ATP binding site was similar to that with erlotinib. Comparing these models, it was found that the hydrophobic pockets of ATP binding were all nicely occupied by these compounds, and were nicely occupied by these compounds, and the difference was the combination mode. This molecular docking result, along with the biological assay data, suggesting that the compound MCR 004 was a potential inhibitor of EGFR. MCR 004 was found to be best and was comparable with the standard drug erlotinib. Keywords: Epidermal Growth Factor, Receptor Tyrosine Kinase, Pyrazolyl-thiazolinone derivatives, Erlotinib
Publication date: 01/10/2021

https://ijbpas.com/pdf/2021/October/MS_IJBPAS_2021_OCT_SPCL_1016.pdf

Download PDF
https://doi.org/10.31032/IJBPAS/2021/10.10.1016