Research Article
Quantum Chemical Calculations and Molecular Docking Studies of Some NSAID Drugs (Aceclofenac, Salicylic Acid, and Piroxicam) as 1PGE Inhibitors
Table 1
Polarizability and nuclear repulsion energy of compounds I, II, and III.
| | Parameters | Compound I | Compound II | Compound III |
| | Nuclear repulsion energy (Hartree) | 2181.8354 | 499.3075 | 2079.5662 | | Polarizability | | | | | XX | 242.6009 | 113.8430 | 350.0084 | | YY | 254.9348 | 101.6600 | 244.1901 | | ZZ | 208.4840 | 58.1443 | 142.8490 | | Dipole moment (Debye) | 3.3180 | 5.7783 | 8.0620 | | Total energy (Hartree) | −1893.9236 | −496.1829 | −1442.9920 |
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