Abstract

DFT CALCULATIONS AND INSILICO DRUG ACTIVITY PREDICTIONS FOR THE BIOACTIVE CONSTITUENT PRESENT IN TEPHROSIA PURPUREA ROOTS

G.Valli, M.Anusuya & R.Perlina

Abstract

The bioactive constituents isolated from ethanol extract of Tephrosia purpurea roots like Pongamol, Purpurin, Purpurintenin, Rotenone, Tephrosin were taken for our study. DFT calculations for the determination of binding energy were carried out by using the Gaussian software. DFT were performed at B3LYP and HF methods using three basis set like STO-3G, 3-21G, 6-31G. Insilico drug activities of the above constituents were also predicted using the PASS prediction method. The DFT calculations of binding energy showed that Tephrosin was found to be more stable among the selected five compounds. PASS prediction result showed that these five compounds were found to exhibit various pharmacological activities like Respiratory analeptic, H1F1A expression inhibitor and Antineoplastic activities in the range of 77-99%.

Keywords: Tephrosia purpurea, DFT, B3LYP, HF and PASS.