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. 2020 Jul 30;9(8):197. doi: 10.3390/biology9080197

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© 2020 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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Molecular surface representation of α-glucosidase. (A) MD simulated binding pose of 5 (orange sticks) inside the binding pocket. Residues are highlighted in stick representation and catalytic triad residues are colored yellow. (B) H-Bonds with distance are displayed beside each bond. (C) Per-residue decomposition analysis of binding pocket residues, while catalytic triad residues are colored yellow. (D) H-Bond occupancy and (E) root-mean-square-deviation (RMSD) of binding pocket residues over a period of 20 ns. (F) RMSD of backbone atoms of α-glucosidase (in black) along with ligand (in red) and root mean square fluctuations and (RMSF) (G) are displayed over a period of 20 ns.