Molecular dynamics simulations

Publication Title: 
Computational Biology and Chemistry

Drug resistant tuberculosis has threatened all the advances that have been made in TB control at the global stage in the last few decades. DNA gyrase enzymes are an excellent target for antibacterial drug discovery as they are involved in essential functions like DNA replication. Here we report, a successful application of high throughput virtual screening (HTVS) to identify an inhibitor of Mycobacterium DNA gyrase targeting the wild type and the most prevalent three double mutants of quinolone resistant DNA gyrase namely A90V+D94G, A74S+D94G and A90V+S91P.

Author(s): 
Patel, Kunal
Tyagi, Chetna
Goyal, Sukriti
Jamal, Salma
Wahi, Divya
Jain, Ritu
Bharadvaja, Navneeta
Grover, Abhinav
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