Molecular Modulation of a New Gentamicin Derivative Drug Using Quantum Calculation Methods

Marwa Kamil Jalil and Abbas A-Ali Drea

New derivative of Gentamicin drug (DAATPC) has been modeled theoretically. The modulation of Gentamicin and its derivative (DAATPC) have been subjected using the semi-empirical CNDO quantum chemical method. The optimized geometries structures, total energy, binding energy, heat of formation, HOMO, LUMO and energy gap of chemical species have been calculated. The transition states and suggested mechanism of DAATPC synthesis have been studied. Six transition states have been suggested for both DHDTDC and DAATPC to estimate the total energy, heat of formation and Zero point energy (ZPE). They found the stability of Gentamicin decreases and reactivity increases in the presence of functional group (-CONH2), TS1 is most probable state for both DHDTDC and DAATPC formation at ZPE equal to 407.933 kCal/mol and 595.55 kCal/mol respectively with negative imaginary frequency signal. The mechanism of gentamicin derivative (DAATPC) formation has been studied in detail. The net equation of DAATPC derivative formation is exothermic reaction with ΔH equal -26.986 kCal/mol.

Volume 12 | Issue 4

Pages: 247-254

DOI: 10.5373/JARDCS/V12I4/20201439