Molecular Design of NSalicyloyl Tryptamine Derivatives Via Quantitative StructureProperty Relationship )QSPR( and Molecular Dynamic Simulation Methods

Nsalicyloyl tryptamine derivatives as antineuroinflammatory agents have a potent strategy to cure neuroinflammatory diseases including Alzheimer and Parkinson. Computational methods of quantitative structure properties relationships (QSPR) and molecular dynamics were successfully used to design of four novel Nsalicyloyl tryptamine with improved properties. The QSPR model of five variables was presented to predict anti neuroinflammatory activity of Nsalicyloyl tryptamine derivatives. The quantum descriptors as Hartree Fock energy, ionization energy, softness, dipole moment and the thermal energy, were calculated with density functional theory at the B3LYP/6311G level. Cross validation of multivariate linear regression (MLR) was used to build and evaluate the model QSPR. The model possesses coefficients of the highest squared correlation coefficient (R2) of 0.900 for the training set and 0.817 for the test set. The statistical results exhibited high internal and external consistency as demonstrated by the validation methods. Three of designed compounds showed good pharmacokinetic properties by QSPR predictions. These results provided strong guidance for the discovery and design of novel potential anti neuroinflammatory compounds. Also, the adsorption of the designed compounds on functionalized carbon nanotube (8, 0) was investigated using molecular dynamics simulation with COMPASS force field. Results indicated that the adsorption of designed Nsalicyloyl tryptamine derivatives on fCNT involves a partial π–π interaction and hydrogen bonding. The study of investigation the interactions of Nsalicyloyl tryptamine with fCNT (8, 0) can be useful for finding the main CNTbased carriers for these derrivatives.