Investigation of the structural properties of some pyrazolone-derived compounds with biological activity potential using computational methods

In this thesis study scope, six pyrazolone derivative compounds were modelled by derivatizing them with various heterocyclic structures with known biological activities, and computational methods investigated their structural properties. The stable geometries of the compounds were achieved by optimising with Density Functional Theory (DFT), B3LYP functional and 6-311++G(d,p) basis set selection. Dipole moment values, molecular electrostatic potential (MEP) maps, frontier molecular orbital (HOMO-LUMO) distributions and some reactivity parameters were examined theoretically. Analysis based on the DFT approach was performed with Gaussian 09W and GaussView 5.0 programs. Some pharmacological properties of the compounds were evaluated by in silico methods. The potentials of the modelled structures to be drug-active compounds were investigated with ADME/T, physicochemical, drug-likeness and medicinal chemistry parameters using SwissAdme and ProTox 3.0 web servers. Their potential to inhibit the COX-1 enzyme, which plays an important role in the synthesis of prostaglandin that causes pain and inflammation, and also the target of non-steroidal anti-inflammatory drugs, was evaluated by molecular docking simulation technique.