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BioMed Research International
Volume 2017, Article ID 2105610, 17 pages
Research Article

Sulfonanilide Derivatives in Identifying Novel Aromatase Inhibitors by Applying Docking, Virtual Screening, and MD Simulations Studies

1Division of Applied Life Science (BK21 Plus), Plant Molecular Biology and Biotechnology Research Center (PMBBRC), Systems and Synthetic Agrobiotech Center (SSAC), Research Institute of Natural Science (RINS), Gyeongsang National University (GNU), 501 Jinju-daero, Jinju 52828, Republic of Korea
2Division of Quality of Life, Korea Research Institute of Standards and Science, Daejeon 34113, Republic of Korea
3Bio-Computing Major, Korean German Institute of Technology, Seoul 07582, Republic of Korea

Correspondence should be addressed to Keun Woo Lee;

Received 11 May 2017; Revised 31 July 2017; Accepted 27 August 2017; Published 17 October 2017

Academic Editor: Mai S. Li

Copyright © 2017 Shailima Rampogu 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

Supplementary 1. 2D Structures of 81 compounds used for approach 1. All the 81 compounds were docked into the active site of the protein along with the known drugs to evaluate the most potential candidate molecules. Supplementary 2. Dock scores of the known drug molecules. Supplementary 3. Alignment of 14 compounds with the reference molecule. The reference compound is indicated in pink. Supplementary 4: Results of the common feature pharmacophore. Supplementary 5. Structures of known inactive compounds considered for validating the pharmacophore model using ROC.

  1. Supplementary Material