Title : Electronic structure and PCA analysis of covalent and non-covalent acetylcholinesterase inhibitors.

Pub. Date : 2011 Jun

PMID : 20839017






3 Functional Relationships(s)
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1 The energies of the frontier orbitals and the distances between the more acidic hydrogen species were investigated to determine their contributions to the activity of a group of acetylcholinesterase inhibitors. Hydrogen acetylcholinesterase (Cartwright blood group) Homo sapiens
2 Desirable features for acetylcholinesterase inhibitor molecules include aromatic systems or groups that simulate the surface electrostatic potential of aromatic systems and the presence of a sufficient number of hydrogen acceptors and few hydrogen donors. Hydrogen acetylcholinesterase (Cartwright blood group) Homo sapiens
3 Desirable features for acetylcholinesterase inhibitor molecules include aromatic systems or groups that simulate the surface electrostatic potential of aromatic systems and the presence of a sufficient number of hydrogen acceptors and few hydrogen donors. Hydrogen acetylcholinesterase (Cartwright blood group) Homo sapiens