title: Biological activity of antitumoural MGBG: the structural variable.
abstract: The present study aims at determining the structure-activity relationships (SAR's) ruling the biological function of MGBG (methylglyoxal bis(guanylhydrazone)), a competitive inhibitor of S-adenosyl-L-methionine decarboxylase displaying anticancer activity, involved in the biosynthesis of the naturally occurring polyamines spermidine and spermine. In order to properly understand its biochemical activity, MGBG's structural preferences at physiological conditions were ascertained, by quantum mechanical (DFT) calculations.
authors: Research Unit "Química-Física Molecular", University of Coimbra, Coimbra, Portugal. pmc@ci.uc.pt
authors: M P M
authors: MP
authors: Marques
authors: F P S C
authors: FP
authors: Gil
authors: R
authors: R
authors: Calheiros
authors: V
authors: V
authors: Battaglia
authors: A M
authors: AM
authors: Brunati
authors: E
authors: E
authors: Agostinelli
authors: A
authors: A
authors: Toninello
mesh_terms: D012437:Adenosylmethionine Decarboxylase / Q000037:antagonists & inhibitors; D000818:Animals; D000970:Antineoplastic Agents / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology*; D001665:Binding Sites; D002118:Calcium / Q000037:antagonists & inhibitors / Q000494:pharmacology; D002463:Cell Membrane Permeability / Q000187:drug effects / Q000502:physiology; D003198:Computer Simulation; D004305:Dose-Response Relationship, Drug; D004791:Enzyme Inhibitors / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology; D022781:Hepatocytes / Q000737:chemistry / Q000187:drug effects / Q000378:metabolism; D006863:Hydrogen-Ion Concentration; D008297:Male; D008930:Mitochondria, Liver / Q000187:drug effects / Q000502:physiology; D008935:Mitoguazone / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology*; D008954:Models, Biological; D008958:Models, Molecular; D011789:Quantum Theory; D051381:Rats; D017208:Rats, Wistar; D013095:Spermidine / Q000037:antagonists & inhibitors / Q000494:pharmacology; D013096:Spermine / Q000037:antagonists & inhibitors / Q000494:pharmacology; D013329:Structure-Activity Relationship; D013997:Time Factors
chemical_list: D000970:Antineoplastic Agents; D004791:Enzyme Inhibitors; D013096:Spermine; D012437:Adenosylmethionine Decarboxylase; D008935:Mitoguazone; D002118:Calcium; D013095:Spermidine