Dabrafenib, idelalisib and nintedanib act as significant allosteric modulator for dengue NS3 protease.

ABSTRACT: Dengue virus (DENV) encodes a unique protease (NS3/NS2B) essential for its maturation and infectivity and, it has become a key target for anti-viral drug design to treat dengue and other flavivirus related infections. Present investigation established that some of the drug molecules currently used mainly in cancer treatment are susceptible to bind non-active site (allosteric site/ cavity) of the NS3 protease enzyme of dengue virus. Computational screening and molecular docking analysis found that dabrafenib, idelalisib and nintedanib can bind at the allosteric site of the enzyme. The binding of the molecules to the allosteric site found to be stabilized via pi-cation and hydrophobic interactions, hydrogen-bond formation and π-stacking interaction with the molecules. Several interacting res

SUBMITTER: Uday RVS 

PROVIDER: S-EPMC8432871 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature