Advances in Physical Chemistry

Research Article

Investigation of Antileishmanial Activities of Acridines Derivatives against Promastigotes and Amastigotes Form of Parasites Using Quantitative Structure Activity Relationship Analysis

Descriptors selected by the principal component analysis (PCA) and software packages used in the calculation of descriptors.


Software	Descriptors

Gaussian 03	Highest occupied molecular orbital energy (eV); lowest unoccupied molecular orbital energy (eV); hardness (eV) = ; electronegativity (eV) = ; electrophilicity index (eV) = ; total energy (eV); dipole moment (Debye); energy gap between and values (eV)

ChemOffice	Heat of formation (kJ mol⁻¹); Gibbs free energy (kJ mol⁻¹); ideal gas thermal capacity (IGTC) (J mol⁻¹ K⁻¹); melting point (Kelvin); critical temperature (CT) (Kelvin); boiling point (TB) (Kelvin); critical pressure (CP) (Bar); Henry’s law constant ; total valence connectivity (TVC); partition coefficient (PC); molecular topological index (MTI); number of rotatable bonds (NRB); shape coefficient ; sum of valence degrees (SVD); total connectivity (TC)

ChemSketch	Percent ratios of nitrogen, hydrogen, oxygen, and carbon atoms (N%; H%; O%; and C%); surface tension (dyne/cm); index of refraction (); density ()

Marvin Sketch	; Winner index (); number of H-Bond acceptors (NHA); number of H-Bond donors (NHD); Balaban index (); polar surface area (PSA) ()²