Quantitative Structure–Trypanocidal Activity  Relationship Analysis of Phenothiazine Derivatives

Mohamed K. Awada; Saida A. El–Enien; Mohammed H. Rizk

Volume : III, Issue : IX, September - 2013

Quantitative Structure–Trypanocidal Activity Relationship Analysis of Phenothiazine Derivatives

Mohamed K. Awada, Saida A. El Enien, Mohammed H. Rizk

Abstract :

A semi–empirical Austin Model 1 (AM1) molecular orbital method was performed on nine Phenothiazine derivatives that have trypanocidal activity, among them are the well–known antipsychotic drugs: promazine, chlorpromazine, triflupromazine and acetopromazine, to investigate the correlation between their molecular structures and the corresponding inhibition efficiency (IC50). Quantum chemical parameters such as: energy of the highest occupied molecular orbital (EHOMO), energy of the lowest unoccupied molecular orbital (ELUMO), energy gap (ΔE), dipole moment (DM), total negative charge (TNC), molar volume (MV), electronegativity (χ), hardness (η), softness (σ) and the maximum amount of electronic charge (ΔNmax) acquired from the donor (the enzyme) by the inhibitor (acceptor), have been calculated. A significant correlation between the theoretical data and the experimental results was found