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Computational and Mathematical Methods in Medicine
Volume 2017 (2017), Article ID 4245613, 13 pages
Research Article

Computational Insight into Protein Tyrosine Phosphatase 1B Inhibition: A Case Study of the Combined Ligand- and Structure-Based Approach

1Key Laboratory of Structure-Based Drug Design & Discovery, Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, China
2Faculty of Pharmaceutical Sciences, Toho University, Miyama 2-2-1, Funabashi, Chiba 274-8510, Japan

Correspondence should be addressed to Jian Wang and Maosheng Cheng

Received 23 August 2017; Accepted 26 September 2017; Published 26 December 2017

Academic Editor: Tingjun Hou

Copyright © 2017 Xiangyu Zhang et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Supplementary Material

Figure S1: The binding pockets of the PTP1B, which is shown in surface mode labeled with training set: 1 (A), 2 (B), 3 (C), 4 (D), 5 (E), 6 (F), 7 (G), 8 (H), 9 (I), 10 (J), 11 (K), 12 (L), 13 (M), 14 (N), 15 (O) and 16 (P). Each compound was showed by different colors. Protein: hydrophobic residues (blue) and hydrophilic residues (red). The pictures were prepares using PyMol.

Figure S2: Docking of compounds 1 (A), 2 (B), 3 (C), 4 (D), 5 (E), 6 (F), 7 (G), 8 (H), 9 (I), 10 (J), 11 (K), 12 (L), 13 (M), 14 (N), 15 (O) and 16 (P) into the active site of PTP1B with key amino acid residues in all ligand binding poses. The key amino acid residues: nitrogen (blue), oxygen (red), carbon (green) and sulfur (gold). Compounds: nitrogen (blue), oxygen (red), carbon (white) and sulfur (gold). The pictures were prepares using PyMol.

Table S1: AutoDock 4, XP, and SP binding scores (kcal/mol) for docking studies of the training set.

Table S2: Non-bond interaction of each compound (training set) in PTP1B active sites.

  1. Supplementary Material