Skip to main content
. Author manuscript; available in PMC: 2018 Oct 1.
Published in final edited form as: J Mol Graph Model. 2017 Aug 16;77:189–199. doi: 10.1016/j.jmgm.2017.08.013

Table 5.

Critical amino acid residues involved in interactions with the four inhibitors (amino acid residues common to docking results in italics, new interacting residues after MD simulation in bold).

Tannic Acid Sennoside B Rhein Danthron
Residues Val350, Arg351, Ile365, Leu366, His367, Ser368, Arg389, Ser390, Leu391, Ser424, Ser425, Glu427, Glu428, Trp434. Val350, Arg351, Ile365, Leu366, His367, Ser368, Ser425, Ile426, Glu428, Glu427, Trp434. Arg351, Arg389, Ser390, Leu391, Ser425, Glu428, Gly392. Val350, Arg351, Val363, Ile365, Leu366, Trp373, Val386, Val387, Ser390, Ser424, Ser425, Ile426.