Assessing the Drug Ability of Chalcones Using In- Silico Tools

Chalcones are very well known natural as well as synthetic compounds associated with diverse set of pharmacological activities. They have the potential to be developed as lead compounds for the discovery of antioxidant, anti-inflammatory and anticancer agents. Naturally occurring and synthetic chalcone compounds have shown safety profiles in clinical trials. To study impact of substitutions on drug-likeliness and ADME profile of chalcones, twenty chalcones were selected from literature and molecular properties such as partition coefficient (Log P) , molecular weight, number of H-bond acceptors and donors, molecular polar surface area(TPSA) and number of rotatable bonds were calculated using molinspiration software available on the website: http://www.molinspiration.com/cgi-bin/properties.ADME profile has been obtained using pre ADMET free online tool (preADMET). Results clearly demonstrated that all chalcones have very good oral absorption and oral bioavailability. It is also observed that 4-acetamido substitution had decreased chalcones permeability in to CNS. In vitro plasma protein binding of 4-acetamido chalcones is less when compared to other chalcones. Compounds 1-20 showed % HIA ranging from 95.58 to 100% and all compounds showed optimum Caco-2 cell permeability (19.1556.39 nm/sec). Seven out of twenty chalcones (1,2,4,6,7,10,20) displayed optimum MDCK cell permeability (25-500 nm/sec). 4-acetamido group introduction on chalcone had a great impact on the physicochemical and ADME profile of these molecules.