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. 2021 Mar 23;11(3):479. doi: 10.3390/biom11030479
AD Alzheimer’s disease
Amyloid-β peptide
Bcl-2 B-cell lymphoma 2
BDNF Brain-derived neurotrophic factor
cAMP Cyclic adenosine monophosphate
CNS Central nervous system
COPD Chronic obstructive pulmonary disease
CR3 Control region 3
CREB cAMP response element binding protein
ele electrostatic interactions
Epac1/2 Exchange factor directly activated by cAMP 1 and 2
ESP Electrostatic potential
FDA Food and Drug Administration
FEP Free energy perturbation
GAFF General AMBER force field
HF Hartree-Fock
IBD Inflammatory bowel diseases
IL-1β Interleukin 1 beta
IL-6 Interleukin 6
LIE Linear interaction energy
LRA Linear response approximation
LRF Local reaction field
MD Molecular dynamics
PDB Protein data bank
PDE4 Phosphodiesterase 4
PKA Protein kinase A
RA Rheumatic arthritis
RESP Restricted electrostatic charge fitting procedure
PLIP Protein ligand interaction profiler
RMR6 Radial-mean-reduced scoring function at a cutoff radius of 6 Å from each atom of the ligand
RMSD Root mean square deviation
RMSF Root mean square fluctuation
ROS Reactive oxygen species
SCAAS Surface constraint all-atom solvent
UCR1 Upstream conserved region 1
UCR2 Upstream conserved region 2
vdW van der Waals interactions