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

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dc.contributor.advisorKerwin , Sean M.
dc.contributor.authorJemal, Mauricio A.
dc.contributor.committeeMemberDu, Liqin
dc.contributor.committeeMemberKornienko, Alexander
dc.date.accessioned2022-08-01T22:14:42Z
dc.date.available2022-08-01T22:14:42Z
dc.date.issued2020-08
dc.description.abstractA 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.
dc.description.departmentChemistry and Biochemistry
dc.formatText
dc.format.extent69 pages
dc.format.medium1 file (.pdf)
dc.identifier.citationJemal, 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 (Unpublished thesis).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.
dc.identifier.urihttps://hdl.handle.net/10877/16018
dc.language.isoen
dc.subjectSynthesis
dc.subjectCAPA
dc.subjectCAPE
dc.subjectp38
dc.subjectMAPK
dc.subjectDRS
dc.subjectComputational
dc.subjectDocking
dc.subjectCancer
dc.subjectNatural product
dc.titleSynthesis of CAPA and its Analogues for Analysis of Anti-Cancer Activity, and Computational Docking of CAPE, CAPA and Analogues with the DRS of p38α
dc.typeThesis
thesis.degree.departmentChemistry and Biochemistry
thesis.degree.disciplineBiochemistry
thesis.degree.grantorTexas State University
thesis.degree.levelMasters
thesis.degree.nameMaster of Science

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