Synthesis of CAPA and its Analogues for Analysis of Anti-Cancer Activity, and Computational Docking of CAPE, CAPA and Analogues with the DRS of p38α
Date
2020-08
Authors
Jemal, Mauricio A.
Journal Title
Journal ISSN
Volume Title
Publisher
Abstract
A Caffeic acid phenethyl amide (CAPA) is the amide derivative of caffeic acid phenethyl ester (CAPE), a bioactive extract from propolis. CAPE has been extensively studied and shown to be cytotoxic in many cancer cell lines. CAPE is also an inhibitor of angiogenesis and may decrease resistance to traditional chemotherapeutics. Although CAPE has been well characterized very little is known about the biological activity of CAPA. We synthesized a library of CAPA analogues to be used to treat various cancer cell lines to determine if the extensive cytotoxicity observed in CAPE is preserved. Previous studies have established that CAPE is a potent inhibitor of p38α through interactions with the D-recruitment site (DRS). We employed computational docking via AutoDock Vina to gain insight into the potential differentiation in modes of binding between CAPE and CAPA. This in silico work has revealed that CAPE preferentially binds to a previously unidentified hydrophobic pocket in the DRS whereas CAPE does not.
Description
Keywords
Synthesis, CAPA, CAPE, p38, MAPK, DRS, Computational, Docking, Cancer, Natural product
Citation
Jemal, M. A. (2020). <i>Synthesis of CAPA and its analogues for analysis of anti-cancer activity, and computational docking of CAPE, CAPA and analogues with the DRS of p38α</i> (Unpublished thesis). Texas State University, San Marcos, Texas.