Known compounds and new lessons: structural and electronic basis of flavonoid-based bioactivities by Rohan J. Meshram (6563189)

“…Abbreviations2′HFN-2′</p><p>hydroxy flavonone</p>2D<p>2 dimension</p>3D<p>3 dimension</p>3H7MF<p>3-hydroxy-7-methoxy flavone</p>4′HFN-4′<p>hydroxy flavonone</p>4′MF- 4′<p>methoxy flavone</p>7HFN<p>7-hydroxy flavonone</p>CHARMM<p>Chemistry at Harvard Macromolecular Mechanics</p>COX<p>cyclooxygenase</p>COX-1<p>cyclooxygenase-1</p>COX-2<p>cyclooxygenase-2</p>DM<p>dipole moment</p>DPPH- 2, 2<p>diphenyl-1-picryl hydrazine</p>EA<p>electron affinities</p>EGFR<p>epidermal growth factor receptor</p>E-HOMO<p>Highest occupied molecular orbital energy</p>E-LUMO<p>Lowest unoccupied molecular orbital energy</p>EPA<p>eicosapentaenoic acid</p>FROG2<p>FRee Online druG conformation generation</p>GA<p>Genetic Algorithm</p>GROMACS<p>GROningen MAchine for Chemical Simulations</p>HOMO<p>Highest occupied molecular orbital</p>IP<p>Ionization potential</p>LOMO<p>Lowest unoccupied molecular orbital</p>MD<p>Molecular dynamics</p>MO<p>Molecular orbital</p>NAMD<p>Nanoscale Molecular Dynamics</p>NSAIDs<p>Non-Steroidal Anti Inflammatory Drugs</p>Ns<p>nanoseconds</p>NVE<p>Ensemble-constant-energy, constant-volume, Constant particle ensemble</p>PDB-ID<p>Protein Data Bank Identifier</p>PME<p>Particle Mesh Ewald</p>PyRX<p>Python Prescription</p>RMSD<p>Root-Mean-Square Deviation</p>RMSF<p>Root-Mean-Square Fluctuation</p>RLS<p>reactive lipid species</p>ROS<p>Reactive Oxygen Species</p>SASA<p>solvent accessible surface area</p>SMILES<p>simplified molecular-input line-entry system</p>SOR<p>superoxide anion radical</p>UFF<p>Universal force field</p>VEGF<p>vascular endothelial growth factor</p>VEGFR<p>vascular endothelial growth factor receptor</p>VMD<p>Visual molecular dynamics</p><p></p> <p>hydroxy flavonone</p> <p>2 dimension</p> <p>3 dimension</p> <p>3-hydroxy-7-methoxy flavone</p> <p>hydroxy flavonone</p> <p>methoxy flavone</p> <p>7-hydroxy flavonone</p> <p>Chemistry at Harvard Macromolecular Mechanics</p> <p>cyclooxygenase</p> <p>cyclooxygenase-1</p> <p>cyclooxygenase-2</p> <p>dipole moment</p> <p>diphenyl-1-picryl hydrazine</p> <p>electron affinities</p> <p>epidermal growth factor receptor</p> <p>Highest occupied molecular orbital energy</p> <p>Lowest unoccupied molecular orbital energy</p> <p>eicosapentaenoic acid</p> <p>FRee Online druG conformation generation</p> <p>Genetic Algorithm</p> <p>GROningen MAchine for Chemical Simulations</p> <p>Highest occupied molecular orbital</p> <p>Ionization potential</p> <p>Lowest unoccupied molecular orbital</p> <p>Molecular dynamics</p> <p>Molecular orbital</p> <p>Nanoscale Molecular Dynamics</p> <p>Non-Steroidal Anti Inflammatory Drugs</p> <p>nanoseconds</p> <p>Ensemble-constant-energy, constant-volume, Constant particle ensemble</p> <p>Protein Data Bank Identifier</p> <p>Particle Mesh Ewald</p> <p>Python Prescription</p> <p>Root-Mean-Square Deviation</p> <p>Root-Mean-Square Fluctuation</p> <p>reactive lipid species</p> <p>Reactive Oxygen Species</p> <p>solvent accessible surface area</p> <p>simplified molecular-input line-entry system</p> <p>superoxide anion radical</p> <p>Universal force field</p> <p>vascular endothelial growth factor</p> <p>vascular endothelial growth factor receptor</p> <p>Visual molecular dynamics</p> <p>Communicated by Ramaswamy H. …”