Ayyappa, BathinapatlaKanchi, SuvardhanSingh, ParveshDovey, MartinSabela, Myalowenkosi InnocentBisetty, Krishna2016-05-052016-05-052014-05-05Ayyappa, B.; Kanchi, S.; Singh, P.; Sabela, M. I.; Dovey, M. and Bisetty, K. 2014. Analytical evaluation of steviol glycosides by capillary electrophoresis supported with molecular docking studies. Journal of the Iranian Chemical Society, 12 (1): 127-136.1735-2428http://hdl.handle.net/10321/1483This paper reports on a newly developed elec-trokinetic chromatographic method for the simultaneous separation and determination of steviol glycosides in real stevia samples by capillary electrophoresis and supported by molecular docking studies. Our results obtained using 30-mM heptakis-(2,3,6-tri-o-methyl betacyclodextrin) as a separating agent, suggest that at optimum experimental conditions the detection limits of 2.017 9 10-5 and 7.386 9 10-5 M and relative standard deviations (n = 5) of 1.10 and 1.17 were obtained for rebaudioside-A and stevioside, respectively. In addition, the molecular docking studies explained to a certain extent why the separation was successful. The calculated binding free energy results for the rebaudioside-A and stevioside complexes formed with the separating agent showed that although both ligands penetrated deeply into the hydrophobic cavity of the sep-arating agent, the presence of additional hydrogen bonding in the case of stevioside is probably responsible for its stronger binding affinity than that of rebaudioside-A.10 penSteviol glycosides (rebaudioside-A, stevioside)Heptakis 2,3,6-tri-o-methyl betacyclodextrin (TM-b-CD)Capillary electrophoresis (CE)Molecular docking (MD)Article