In-silico and In-vitro Drug Analysis of Selected Flavonoids, Including Fusarochromanone

Authors: Stratton CA
Publication: Louisiana State University in Shreveport
Software: ADMET Predictor®


In recent years, there has been a shift in the pre-clinical drug discovery paradigm from a strict in-vitro process toward an in-silico based process. The in-silico process allows the researcher to perform in-depth screening of drug-like properties of compound analogs, such that potential optimal lead drug(s), from a library of test compounds, can be quickly identified. This provides a means to determine which compounds to apply more funding and time towards developing. Many lead drug failures are pharmacokinetic in nature and fall into the realm of one or more of the following ADMET areas: absorption, distribution, metabolism, excretion, or toxicity. We utilized ADMET Predictor, a software package produced by Simulations Plus, Inc., to perform this analysis. The proliferation studies in the PANC1 cell line were conducted by the Innovative North Louisiana Experimental Therapeutics (INLET) group at the Louisiana State University Health Science Center in Shreveport (LSUHSC)