Exploring the interaction of phytochemicals from Hibiscus rosa-sinensis flowers with glucosidase and acetylcholinesterase: An integrated in vitro and in silico approach

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Data of molecular dynamics simulation obtained using Desmond. All raw data in Desmond format that contains input & output coordinates, parameter, command, energy, checkpoint, log, and trajectory files of 12 protein/ligand complexes, cyanidin 3-sophoroside (CS)/N-terminal maltase-glucoamylase (ntMGAM); quercetin 3-O-sophoroside (QS)/ntMGAM; acarbose/ntMGAM; CS/nt-sucrase-isomaltase (ntSI); QS/ntSI; kotalanol/ntSI; CS/C-terminal MGAM (ctMGAM); CS/ctSI; CS/human acetylcholinesterase (hAChE); QS/hAChE; CS/ Electric eel (eAChE); and QS/eAChE are included.

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