ABSTRACT
Rational drug-design has been a successful procedure for the discovery of drugs. Screening of molecular diversity in natural and synthetic compounds has achieved quantum leap in medicinal chemistry. However, the fact of withdrawal of approved drugs from the market signals more rigorous practices of these cost effective and time-consuming procedures. Here, we apply a new protocol over the reported antifungal benzoazetinone to screen out the best drug of the system. The correlation plot of binding energy vs polarizability and screening of empirical and quantum mechanical descriptors allowed us to discover a novel antifungal agent over the reported one. The protocol is applicable to other similar systems.
