SEMIEMPIRICAL MOLECULAR-ORBITAL CALCULATIONS ON BAMBUTEROL, AN INHIBITOR OF HUMAN BUTYRYLCHOLINESTERASE

The molecular geometry and conformations of bambuterol, a selective in hibitor of human plasma butyrylcholinesterase, has been determined usi ng the semiempirical quantum chemical program MOPAC and the AM1 and PM 3 methods. The conformational flexibility has also been investigated b y CHARMm energy calculations. The electronic and electrostatic propert ies of bambuterol are discussed, because the moleculare electrostatic maps may be useful in understanding the inhibitor-enzyme interaction a nd activity in molecular terms.