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SUMMARY:IS GREEN TEA GOOD FOR YOU? INSIGHTS FROM ATOMISTIC SIMULATIONS - C
 arla Molteni\, King's College London
DTSTART:20140515T131500Z
DTEND:20140515T141500Z
UID:TALK51088@talks.cam.ac.uk
CONTACT:Dr G Moller
DESCRIPTION:Green tea is widely used in traditional oriental medicine for 
 a variety of purposes and its active polyphenols\, in particular (-)-Epiga
 llocathechin 3-gallate (EGCg)\, have received recent experimental attentio
 n to ascertain whether the claimed health benefits\, including to the hear
 t\, have scientific bases. We present a computational study of the structu
 ral and electronic properties of EGCg in vacuo\, in aqueous solution and i
 n interaction with the cardiac protein troponin C. Troponin is a complex o
 f three proteins (I\, C and T) playing an important role in the contractio
 ns of cardiac muscles. Muscle contractions and relaxations are controlled 
 by variation in the levels of calcium\, which binds to specific sites of t
 roponin C. Hence\, troponin C acts as a sort of contraction trigger for th
 e cardiac muscle and is a potential target for drugs such as calcium (de)s
 ensitizers for the treatment of heart diseases. The interaction of EGCg wi
 th troponin C has been recently studied by NMR spectroscopy to elucidate i
 ts potential as a modulator of heart contractions. We have used a range of
  simulation techniques including ligand-protein docking\, molecular dynami
 cs and metadynamics to reveal the microscopic details of such interaction 
 and of potential mechanisms of action. 
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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