Design of inhibitors of thymidylate kinase from Variola virus as new selective drugs against smallpox: part II.

ABSTRACT: Acknowledging the importance of studies toward the development of measures against terrorism and bioterrorism, this study aims to contribute to the design of new prototypes of potential drugs against smallpox. Based on a former study, nine synthetic feasible prototypes of selective inhibitors for thymidylate kinase from Variola virus (VarTMPK) were designed and submitted to molecular docking, molecular dynamics simulations and binding energy calculations. The compounds are simplifications of two more complex scaffolds, with a guanine connected to an amide or alcohol through a spacer containing ether and/or amide groups, formerly suggested as promising for the design of selective inhibitors of VarTMPK. Our study showed that, despite the structural simplifications, the c

SUBMITTER: Rodrigues Garcia D 

PROVIDER: S-EPMC9491145 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature