Ab initio studies of aromatic-aromatic and aromatic-polar interactions in the binding of substrate and inhibitor to dihydrofolate reductase.
Aromatic-aromatic and aromatic-polar interactions are investigated by performing ab initio Hartree-Fock calculations. Binding energies and optimum distances between subsystems are obtained. It is found that the binding energy between two benzene rings is of 3.1 kcal/mol when correlation effects are included, while the serine aromatic complexes energies of binding range from 1.9 to 3.1 kcal/mol.
Sapse
A M
AM
City University of New York, Graduate Center, NY.
Schweitzer
B S
BS
Dicker
A P
AP
Bertino
J R
JR
Frecer
V
V
D001554:Benzene / Q000737:chemistry*; D001665:Binding Sites; D005493:Folic Acid Antagonists; D006860:Hydrogen Bonding; D007093:Imidazoles / Q000737:chemistry*; D008433:Mathematics; D011743:Pyrimidines; D012694:Serine / Q000737:chemistry*; D013762:Tetrahydrofolate Dehydrogenase / Q000737:chemistry* / Q000378:metabolism
D005493:Folic Acid Antagonists; D007093:Imidazoles; D011743:Pyrimidines; C017205:2,4-diaminopyrimidine; D012694:Serine; D013762:Tetrahydrofolate Dehydrogenase; D001554:Benzene