Machine learning and docking models for Mycobacterium tuberculosis topoisomerase I

There is a shortage of compounds that are directed towards new targets apart from those targeted by the FDA approved drugs used against Mycobacterium tuberculosis. Topoisomerase I (Mttopo I) is an essential mycobacterial enzyme and a promising target in this regard. However, it suffers from a shortage of known inhibitors. We have previously used computational approaches such as homology modeling and docking to propose 38 FDA approved drugs for testing and identified several active molecules. To follow on from this, we now describe the in vitro testing of a library of 639 compounds.

Source: Tuberculosis - January 19, 2017 Category: Respiratory Medicine Authors: Sean Ekins, Adwait Anand Godbole, Gy örgy Kéri, Lászlo Orfi, János Pato, Rajeshwari Subray Bhat, Rinkee Verma, Erin K. Bradley, Valakunja Nagaraja Source Type: research