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Biochemistry Research International
Volume 2016 (2016), Article ID 7264080, 13 pages
http://dx.doi.org/10.1155/2016/7264080
Research Article

In Silico Screening, Alanine Mutation, and DFT Approaches for Identification of NS2B/NS3 Protease Inhibitors

1Medicinal Chemistry Group, Institute of Chemistry of Sao Carlos, University of Sao Paulo, Sao Carlos, Brazil
2Department of Applied Chemistry, National Chiao Tung University, Hsinchu, Taiwan
3King Institute of Preventive Medicine, Guindy, Chennai, India

Received 26 September 2015; Revised 13 December 2015; Accepted 15 December 2015

Academic Editor: Roberta Chiaraluce

Copyright © 2016 R. Balajee 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: Optimized structure of Ligand 7 at M06/6-31g(d) level in gas phase.

Figure S2: Optimized structure of Ligand 7 with Isoleucine (hydrogen bond length: 1.997 Å) and Glycine (hydrogen bond length: 1.805 Å) at M06/6-31g(d) level in gas phase.

Figure S3: Molecular orbital distribution plots of HOMO and LUMO states in the ground state of the Ligand 7 in gas phase.

Figure S4: Electrostatic potential maps (ESP) of Ligand 7 at M06/6-31g(d) level in gas phase. (Scale: −0.867 10−2 to 8.67 10−2)

Figure S5: Optimized structure of Ligand 8 at M06/6-31g(d) level in gas phase.

Figure S6: Optimized structure of Ligand 8 with Phenyl alanine (hydrogen bond length: 2.392 and 1.874 Å) and Tyrosine (hydrogen bond length: 1.746 Å) at M06/6-31g(d) level in gas phase.

Figure S7: Molecular orbital distribution plots of (a) HOMO and (b) LUMO states in the ground state of the Ligand 8 in gas phase.

Figure S8: Electrostatic potential maps (ESP) of Ligand 8 at M06/6-31g(d) level in gas phase. (Scale: −0.867 10−2 to 8.67 10−2).

Figure S9: Optimized structure of Ligand 20 at M06/6-31g(d) level in gas phase.

Figure S10: Optimized structure of Ligand 20 with Glycine (hydrogen bond length: 1.968 and 2.417 Å) at M06/6-31g(d) level in gas phase.

Figure S11: Molecular orbital distribution plots of (a) HOMO and (b) LUMO states in the ground state of the Ligand 20 in gas phase.

Figure S12: Electrostatic potential maps (ESP) of Ligand 20 at M06/6-31g(d) level in gas phase. (Scale: −0.867 10−2 to 8.67 10−2).

  1. Supplementary Material