In Silico calculations of Dipole moment by DFT and Drug Activity Predictions for the bioactive constituent present in Coleus aromatics

M Suganya, L Indumathy, & Sunmathi
International Research Journal of Engineering and Technology (IRJET)   unpublished
Medicinal important compounds like were selected for their stability determination via dipole moment calculation. The dipole moment of these was determined by the Gaussian software 5.0. DFT were accomplished B3LYP and HF methods using three basis set be found of STO-3G, 3-21G & 6-31G. The DFT calculations of proved that Chavicol was recognized to be more stable among other seven compounds. Dipole moment by ST0-3G (0.7485), 32-1G (0.8619) and 63-1G (1.1594) were observed by B3LYP method. HF
more » ... LYP method. HF method dipole moments were found to be STO-3G (1.0261), 321G (1.2176) and 63-1G (1.4305). These results showed that among the medicinal compounds present in the Coleus aromaticus plant, Chavicol was found to have very poor dipole moment. Because of it is more stability it may find as potential medicine for the treatment of disease.