Calixarene C-97 (code is shown) is the macrocyclic compound which has lipophilic intramolecular higly-structured cavity formed by four aromatic cycles, one of which on the upper rim is modified by methylene bisphosphonic group. It was shown that calixarene C-97 (100 µM) efficiently inhibits ATPase activity of myosin subfragment-1 from pig myometrium, the inhibition coefficient І0.5 being 83 ± 7 µM. At the same time, this compound at 100 µM concentration significantly increases the effective hydrodynamic diameter of myosin subfragment-1, that may be indicative of intermolecular complexation between the calix-arene and myosin head. Computer simulation methods (docking, molecular dynamics, involving the Grid) have been used to clarify structural basis of the intermolecular interaction of calixarene C-97 with myosin subfragment-1 of the myometrium; participation of hydrophobic, electrostatic and ?-? (stacking) interactions between calixarene C-97 and amino acid residues of myosin subfragment-1, some of them being located near the active site of the ATPase has been found out.
Key words: ATPase, myosin subfragment-1, calixarene C-97, smooth muscle, uterus.
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