Modelling of more Effective Drug than Thiotepa - an anti-cancer drug, using MESP

Triethylenethiophosphoramide (TTP) has been a very effective anti-cancer drug. Even though its mechanism has not yet been established, it is believed to take place through the breaking up of DNAs’. Thus far, only in-vitro work has been done on this. Since every molecule has its own electric potential, it is found responsible for interaction with other molecules for its activity in many cases. A detailed study is made on the Molecular Electrostatic Potential (MESP) front of thiotepa and a few of its derivatives. To account for the property, chemical reactivity descriptors such as chemical potential, electronegativity, global hardness and softness based on finite and Koopmans’ method, local softness, electrophilicity index and local philicity index have been evaluated. The philicity index provided information on the toxicity of the molecule. This is important because the thiotepa molecule may not only inhibit cancerous cell by opening up DNA molecule but also carry out the same thing for other vital cells and organs of the body. About 16 molecules are chosen for this work and some have proved to be more effective than thiotepa.

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