TY - JOUR
T1 - Structure-based prediction of Mycobacterium tuberculosis shikimate kinase inhibitors by high-throughput virtual screening
AU - Segura-Cabrera, Aldo
AU - Rodríguez-Pérez, Mario A.
PY - 2008/6/1
Y1 - 2008/6/1
N2 - A structure-based virtual screening protocol was used to predict Mycobacterium tuberculosis shikimate kinase (MtSk) inhibitors. Docking simulations were performed using eHiTS® software and 644 drug-like compounds were identified as potential inhibitors. Forty-two percent of such inhibitors had a structural relationship to a triazole or a tetrazole heteroaromatic system which may provide a candidate lead for the discovery of MtSk inhibitors.
AB - A structure-based virtual screening protocol was used to predict Mycobacterium tuberculosis shikimate kinase (MtSk) inhibitors. Docking simulations were performed using eHiTS® software and 644 drug-like compounds were identified as potential inhibitors. Forty-two percent of such inhibitors had a structural relationship to a triazole or a tetrazole heteroaromatic system which may provide a candidate lead for the discovery of MtSk inhibitors.
KW - Mycobacterium tuberculosis
KW - Shikimate kinase inhibitors
KW - Structure-based drug design
KW - Tetrazole
KW - Triazole
UR - http://www.scopus.com/inward/record.url?scp=44249107292&partnerID=8YFLogxK
U2 - 10.1016/j.bmcl.2008.05.003
DO - 10.1016/j.bmcl.2008.05.003
M3 - Artículo
SN - 0960-894X
VL - 18
SP - 3152
EP - 3157
JO - Bioorganic and Medicinal Chemistry Letters
JF - Bioorganic and Medicinal Chemistry Letters
IS - 11
ER -