Ontology highlight
ABSTRACT:
SUBMITTER: Rahman A
PROVIDER: S-EPMC4987752 | biostudies-literature | 2016
REPOSITORIES: biostudies-literature
Rahman Adhip A Ali Mohammad Tuhin MT Shawan Mohammad Mahfuz Ali Khan MM Sarwar Mohammed Golam MG Khan Mohammad A K MA Halim Mohammad A MA
SpringerPlus 20160812 1
A series of halogen-directed donepezil drugs has been designed to inhibit acetyl cholinesterase (AChE). Density Functional theory (DFT) has been employed to optimize the chair as well as boat conformers of the parent drug and modified ligands at B3LYP/MidiX and B3LYP/6-311G + (d,p) level of theories. Charge distribution, dipole moment, enthalpy, free energy and molecular orbitals of these ligands are also investigated to understand how the halogen-directed modifications impact the ligand structu ...[more]