Greater precision than the theory at only a modest augment in cost. They accomplish this task by incorporating few effects of electron correlation much less affluently than traditional correlated methods. A range of functional has been 1799948-06-3 defined, generally distinguished by the manner that they treat the exchange and correlation components. The best known of the hybrid functionals is Becke��s three-parameter formulation B3LYP. Complete geometry optimization for data set compounds was carried out using DFT with B3LYP, using basis set 6-31G* level. A useful kind of net atomic charges, called electrostatic potential -fitting charges, were derived from the DFT calculated molecular electrostatic potential distribution using CHelpG method, which produces charges fit to the electrostatic potential at points selected. Vibrational frequencies were computed at the same B3LYP/6- 31G* level to characterize the stationary points on the corresponding potential energy surfaces. All MEDChem Express PTC124 calculations were performed using the Gaussian 09 suite of programs. The experimentally known and highly active chymase inhibitors with substantial structural diversity which were used for the common feature pharmacophore generation were selected for DFT calculations. Moreover, four final hits KM09155, HTS00581, HTS0589, and Compound1192 retrieved from databases by the selected pharmacophore models, which showed important results with respect to all properties like key molecular interactions with the active site components, calculated drug-like properties, and high GOLD fitness score, were also designated for DFT study. Various quantum-chemical descriptors such as LUMO, HOMO, and locations of molecular electrostatic potentials were computed. For investigation of biologically active compounds, the mapping of the electrostatic potential is a well-known approach because it plays a key role in the initial steps of ligand-receptor interactions. The formatted checkpoint files of the compounds generated by the geometric optimization computation were employed as input for CUBEGEN program interfaced with Gaussian 09 program to compute the MESP. The MESP isopotential surface was produced and superimposed onto the total electron density surface. The electrostatic potential of the whole m
