Abstrato

Density Functional Studies on the Electronic Structure of Glucosamine and its Salts

A. K. Sharma, Rakesh Kumar, S. D. S. Chauhan, D. Kulshreshtha, R. Gupta, P. K. S. Chauhan and O. P. Singh

DFT (B3LYP)/6-31G calculations have been performed on the electronic structure of glucosamine and its salts. Net atomic charges, bond length, dipole moment and total energy of glucosamine and its salts were compared in order to explore the finer details of these molecules. Comparison shows that redistribution of charges on glucosamine sulphate is over larger range (- 1.413 to 1.413) as compared to glucosamine and its other salts, which favours the experimental results of pharmacokinetic studies, that glucosamine sulphate is better preferred to osteoarthritis than any of the salt of glucosamine. Further comparison of total energy from the ADMP calculations with DFT (B3LYP) at 6- 31G level explains the stability and high reactivity of glucosamine sulphate.