Monday , 8 August 2022

DFT Calculations for the Alkaloids Present in Erythrina Varigata Species

Dr (Mrs). G.Valli*2 and A. Jayalakshmi1
1Department of Chemistry, S.F.R. College, Sivakasi, Tamilnadu, India
2Associate Professor & Head, Department of chemistry, S.F.R. College, Sivakasi, Tamilnadu, India

A B S T R A C T
The alkaloids isolated from Erythrina varigata species were found to exhibit various pharmacological properties. In order to predict the lead compounds among the ten alkaloids chosen for our work, DFT calculations for the determination of binding energy were carried out using Guassian software. DFT were performed by B3LYP and HF methods using three basis sets like STO-3G, 3-21G, 6-31G. Among these alkaloids, the alkaloid IX was found to have good binding energy by both the method. By B3LYP method the binding energies were found to be STO3G (-1227.383), 321-G (-1236.635), 631G (-1243.096) and by HF method STO3G (-1219.743), 321-G (-1228.743) & 631G (-1235.092).These results showed that the alkaloid IX was found to posses very good binding energy and also good drug likeness scores. Hence this alkaloid may serve as a very good drug in future.
Keywords: Erythrina varigata, DFT, B3LYP, HF.

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