Κατεύθυνση Οργανική Σύνθεση και Εφαρμογές της στη Χημική Βιομηχανία
Library of the School of Science

2012-03-29

2012

Βροντάκη Ελένη

Αναπλ. Καθηγητής Μαυρομούστακος Θωμάς

Μοριακή πρόσδεση της ασπιρίνης και του συμπλόκου της Ag(tpp)3(asp) στη φυτική λιποξυγονάση-1

Greek

In the present thesis, we have initiated studies using STD (Saturation Transfer
Difference) 1H NMR experiments in an attempt to examine if an anti-inflammatory
complex of Ag(I), namely Ag(tpp)3(asp) [tpp=triphenylphosphine and
asp=aspirin], which was synthesized in an attempt to develop novel
metallotherapeutic molecules, is binding to LOX-1. For this study, experiments
without or with sonication were performed in order to increase the low soluble
complex in the enzyme environment. The complex in DMSO and TRIS/D2O
environments shows two distinct conformers. Signals attributed to tpp were
eminent only when sonication was applied. Both sonicated and not sonicated
samples showed that aromatic ring of aspirin adopts a specific conformation,
when the complex is docked to the LOX-1. Docking experiments of the complex
with LOX-1 were conducted using Surflex-dock and Glide algorithms. Molecular
docking using Glide algorithm confirmed the STD 1H-NMR experiments. STD 1H NMR
experiments and in silico molecular docking experiments of aspirin showed no
binding with LOX-1. When in the solution containing LOX and the complex
[Cu(tpp)(pmt)]2 [pmt =2-mercaptopyrimidine] was added aspirin the latter was
shown to hinder the binding of the former significantly. This is interpreted
that copper complex aids the transfer of aspirin at LOX enzyme which
subsequently blocks its binding.

Αnti-inflammatory activity, Αspirin complex, Μolecular docking, COX, LOX

Yes

X-XXIII

Yes

118

XXIII, 158

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https://pergamos.lib.uoa.gr/uoa/dl/object/1319107