Passive permeability of natural products
Natural products provide a rich pool of drug candidates and play an important role in discovery of new therapeutics for treatment of human diseases. Optimization of bioavailability of potential drugs requires computational tools for analyzing different aspects of interactions of molecules with biological membranes, including their binding affinities to membranes, permeability barriers along the bilayer normal, permeability coefficients, and transport rate (flux) across the membranes. We are developing a web-based tool PerMM that implements novel computational method for quantitative description of the energetics of translocation of structurally diverse molecules across different biological membranes. This tool is aimed to assist investigators at early stages of drug development in optimization of permeability of new therapeutics derived from natural products.