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Inside Cover, Volume 115, Issue 3
Publication year - 2015
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24851
Subject(s) - in silico , virtual screening , cover (algebra) , computer science , ranking (information retrieval) , docking (animal) , computational biology , information retrieval , chemistry , stereochemistry , biology , biochemistry , pharmacophore , engineering , medicine , nursing , gene , mechanical engineering
Rajendran Sathya and Subbiah Thamotharan (DOI: 10.1002/qua.24814 ) report the use of in silico based virtual screening to identify new scaffolds for designing potential inhibitors for tyrosyl tRNA synthetase (TyrRS) of M. tuberculosis (Mtb) . A key finding is that the top ranking hits contain the caffeine scaffold. The comparative docking studies of Mtb and human mitochondrial and cytosolic TyrRSs with the top ranked caffeine analogs suggest that these analogs are specific to MtbTyrRS . QM/MM calculations are used to calculate binding energies for MtbTyrRS ‐caffeine analog complexes. The results suggest that the caffeine scaffold, which is entirely different from known inhibitors, could be a new template for designing potential specific inhibitors.