Molecular Mechanics Geometry Optimization and Excited-State properties of Cardioprotective Drug 4, 4′-(2S)-Propane-1, 2Diyldipiperazine-2, 6-Dione (Dexrazoxane)

Abstract

Dexrazoxane (4, 4′-(2S)-propane-1, 2-diyldipiperazine-2, 6-dione) a cyclic derivative of edetic acid, is a sitespecific cardioprotective agent that effectively protects against anthracycline-induced cardiac toxicity. Geometry optimization was performed using Arguslab software. The atomic coordinates, bond length, bond angles, dihedral angles, Muliken atomic charges, ZDO atomic charges and final steric energy evaluation of dexrazoxane were calculated. The highest occupied molecular orbitals, lowest unoccupied molecular orbital, electron clouds, and electrostatic potential mapped density surfaces were created. Heat of Formation of dexrazoxane was 622.179600 kcal/mol. The steric energy calculated for dexrazoxane was 0.026350 a.u. (16.535264 kcal/mol). SCF energy was found to be-129.162975 au (−81051.064000 kcal/mol) as calculated by RHF/AM1 method, performed by Argusl ab 4.0.1 suite. The SCF energy represents the most feasible energy where dexrazoxane would bind to the receptor for effective protection against anthracycline-induced cardiac toxicity.