Combinatorial computational approaches to identify tetracycline derivatives as flavivirus inhibitors.

ABSTRACT: Limited structural information of drug targets, cellular toxicity possessed by lead compounds, and large amounts of potential leads are the major issues facing the design-oriented approach of discovering new leads. In an attempt to tackle these issues, we have developed a process of virtual screening based on the observation that conformational rearrangements of the dengue virus envelope protein are essential for the mediation of viral entry into host cells via membrane fusion. Screening was based solely on the structural information of the Dengue virus envelope protein and was focused on a target site that is presumably important for the conformational rearrangements necessary for viral entry. To circumvent the issue of lead compound toxicity, we performed screening based on molecular doc

SUBMITTER: Yang JM 

PROVIDER: S-EPMC1855430 | biostudies-literature | 2007 May

REPOSITORIES: biostudies-literature