Relaxed potential energy scan for conformational analysis of Thalidomide drug

Thalidomide is a widely used drug that has been reported to have dangerous side effects. Many studies have been done on the configurational isomers of this molecule and their biological activities. The purpose of this research is to study the conformers of Thalidomide from a quantum perspective. The conformational switches of a Thalidomide molecule were explored by conducting the “Relaxed potential energy scan” using the DFT/B۳LYP/ ۶–۳۱++G(d,p) level of theory. The effect of the change in the dihedral angle on the energy of the Thalidomide molecule in ۳۶ steps of ۱۰ degrees was investigated for prediction of possible conformational inter-conversion at the temperature of human body.

کلیدواژه ها:

Thalidomide ، anticancer drugs ، Conformational analysis ، DFT ، Relaxed potential energy scan.