QSAR and Molecular Docking Studies on a Series of Cinnamic Acid Analogues as Epidermal Growth Factor Receptor (EGFR) Inhibitors
QSAR and Molecular Docking Studies on a Series of Cinnamic Acid Analogues as Epidermal Growth Factor Receptor (EGFR) Inhibitors
Date
2017-01-08
Authors
Shaik, Basheerulla
Deeb, Omar
Agrawal, Vijay K.
Gupta, Satya P.
Journal Title
Journal ISSN
Volume Title
Publisher
Bentham Science Publishers
Abstract
Quantitative structure-activity relationship (QSAR) and docking studies have been
performed on a large series of cinnamic acid analogues studied by various authors as Epidermal
Growth Factor Receptor (EGFR) inhibitors. A multiple linear regression (MLR) analysis has
shown that electronic properties of these compounds are the governing factors of their activity
and docking study has shown that compounds can form hydrogen bonds with the receptor and
have effective steric interactions involving dispersion forces. Using the MLR model, some new
compounds were proposed that have higher potency than the existing ones.
Description
Keywords
Cinnamic acid analogues, epidermal growth factor receptor (EGFR) inhibitors, tyrosine kinase, quantitative structure- activity relationship study, docking study