caa a22 4500 463186095 CHVBK 20180406164853.0 cr unu---uuuuu 170326e20070701xx s 000 0 eng 10.1007/s00726-006-0403-1 doi (NATIONALLICENCE)springer-10.1007/s00726-006-0403-1 Virtual screening for finding natural inhibitor against cathepsin-L for SARS therapy [Elektronische Daten] [S.-Q. Wang, Q.-S. Du, K. Zhao, A.-X. Li, D.-Q. Wei, K.-C. Chou] Summary.: Recently Simmons et al. reported a new mechanism for SARS virus entry into target cells, where MDL28170 was identified as an efficient inhibitor of CTSL-meditated substrate cleavage with IC50 of 2.5 nmol/l. Based on the molecule fingerprint searching method, 11 natural molecules were found in the Traditional Chinese Medicines Database (TCMD). Molecular simulation indicates that the MOL376 (a compound derived from a Chinese medicine herb with the therapeutic efficacy on the human body such as relieving cough, removing the phlegm, and relieving asthma) has not only the highest binding energy with the receptor but also the good match in geometric conformation. It was observed through docking studies that the van der Waals interactions made substantial contributions to the affinity, and that the receptor active pocket was too large for MDL21870 but more suitable for MOL736. Accordingly, MOL736 might possibly become a promising lead compound for CTSL inhibition for SARS therapy. Springer-Verlag, 2006 Keywords: Severe acute respiratory syndrome (SARS) - MDL28170 - KZ7088 - Molecular simulation - Docking - Structural bioinformatics nationallicence Wang S.-Q College of Pharmaceuticals and Biotechnology, Tianjin University, Tianjin, China aut Du Q.-S Institute of Bioinformatics and Drug Discovery, Tianjin Normal University, Tianjin, China aut Zhao K. College of Pharmaceuticals and Biotechnology, Tianjin University, Tianjin, China aut Li A.-X Tianjin Wujing Medical Institute, Tianjin, China aut Wei D.-Q College of Life Science and Technology, Shanghai Jiaotong University, Shanghai, China aut Chou K.-C Gordon Life Science Institute, San Diego, CA, U.S.A. aut Amino Acids Springer-Verlag 33/1(2007-07-01), 129-135 0939-4451 33:1<129 2007 33 726 https://doi.org/10.1007/s00726-006-0403-1 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s00726-006-0403-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Wang S.-Q College of Pharmaceuticals and Biotechnology, Tianjin University, Tianjin, China aut NATIONALLICENCE 700 1- Du Q.-S Institute of Bioinformatics and Drug Discovery, Tianjin Normal University, Tianjin, China aut NATIONALLICENCE 700 1- Zhao K. College of Pharmaceuticals and Biotechnology, Tianjin University, Tianjin, China aut NATIONALLICENCE 700 1- Li A.-X Tianjin Wujing Medical Institute, Tianjin, China aut NATIONALLICENCE 700 1- Wei D.-Q College of Life Science and Technology, Shanghai Jiaotong University, Shanghai, China aut NATIONALLICENCE 700 1- Chou K.-C Gordon Life Science Institute, San Diego, CA, U.S.A aut NATIONALLICENCE 773 0- Amino Acids Springer-Verlag 33/1(2007-07-01), 129-135 0939-4451 33:1<129 2007 33 726 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer