Physico-Chemical and Toxicological Properties of Para-Anisidine based Sulfonamides: Theoretical Approach and Experimental Justification

To save money and time, theoretical chemistry have provided various software for designing, optimization and derivatization of ligands in search of better molecules with greater efficacy and less toxicity risks. Para-anisidine has greater medicinal importance with some toxicity risks and have been used as a model substrate for derivatization. Here, in this work OSIRIS Property Explorer have been used to get optimized derivatives of para-anisidine, which show stronger drug profile and less toxicity risks. Using this online tool about 28 molecules has been designed. Among them sulfonamide derivatives of para-anisidine were pharmaceutically more active with lower toxicity risk and high drug score than other alkyl derivatives. Selected sulfonamides were synthesized and screened against various biological activities. Experimental results confirm the suitability of a proposed model for drug optimization.