Abstract:
:Multiconfiguration thermodynamic integration was used to determine the relative binding strength of tacrine and 6-chlorotacrine by Torpedo californica acetylcholinesterase. 6-Chlorotacrine appears to be bound stronger by 0.7+/-0.4 kcal/mol than unsubstituted tacrine when the active site triad residue His-440 is deprotonated. This result is in excellent agreement with experimental inhibition data on electric eel acetylcholinesterase. Electrostatic Poisson-Boltzmann calculations confirm that order of binding strength, resulting in deltaG of binding of -2.9 and -3.3 kcal/mol for tacrine and chlorotacrine, respectively, and suggest inhibitor binding does not occur when His-440 is charged. Our results suggest that electron density redistribution upon tacrine chlorination is mainly responsible for the increased attraction potential between pronated inhibitor molecule and adjacent aromatic groups of Phe-330 and Trp-84.
journal_name
Biopolymersjournal_title
Biopolymersauthors
Wlodek ST,Antosiewicz J,McCammon JA,Straatsma TP,Gilson MK,Briggs JM,Humblet C,Sussman JLdoi
10.1002/(sici)1097-0282(199601)38:1<109::aid-bip9>subject
Has Abstractpub_date
1996-01-01 00:00:00pages
109-17issue
1eissn
0006-3525issn
1097-0282pii
10.1002/(SICI)1097-0282(199601)38:1<109::AID-BIP9>journal_volume
38pub_type
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