Parkinson's disease (PD) is a chronic, progressive and disabling neurodegenerative
disorder. The prevalence of PD has risen considerably over the past decades. A growing …

In this work, three computational methods (Hatree-Fock (HF), Møller–Plesset 2 (MP2), and
Density Functional Theory (DFT)) using a variety of basis sets are used to determine the …

Introduction: Given the direct association with malignant ventricular arrhythmias,
cardiotoxicity is a major concern in drug design. In the past decades, computational models …

Molecular geometry, electronic properties, effect of the substitution, and structure physical-
chemistry relationship for thiazolidine-2, 4-dione derivatives have been studied by density …

Computational chemistry, molecular docking, and drug design approaches, combined with
the biochemical evaluation of the antitumor activity of selected derivatives of the thiouracil …

The structural, vibrational, thermodynamic, electronic, and nonlinear optical properties of 5-
iodoindole were obtained using spectral methods and density functional theory calculations …

The equilibrium geometries of 12-membered macrolides have been determined and
analyzed at MM/MM+, PM3 and Ab-initio/HF levels. The molecular electrostatic potential …

The theoretical investigation of the physico-chemical properties of pyrazolooxazine
derivatives, which could exhibit anti-inflammatory activity, has been carried out using DFT …

Electronic structure and qualitative structure-activity/property for pyrrole derivatives, have
been studied by molecular mechanics, PM3, Ab initio, DFT and QSAR methods. In the …

In this work, we studied the structures, global and local reactivity descriptors of oxazolidine-
2, 4-dione, imidazolidine-2, 4-dione and thiazolidine-2, 4-dione by DFT/B3LYP methods with …