Author/Authors :
Hosseini, Sharieh Department of Chemistry - Science and Research Branch - Islamic Azad University, Tehran , Monajjemi, Majid Department of Chemistry - Science and Research Branch - Islamic Azad University, Tehran , Rajaeian, Elahe Department of Chemistry - Arak Branch - Islamic Azad University, Arak , Haghgu, Mohammad Department of Chemistry - Payame Noor University , Salari, Aliakbar Department of Chemistry - Shahre Rey Branch - Islamic Azad University,Tehran , Gholami, Mohammad Reza Department of Chemistry - Science and Research Branch - Islamic Azad University, Tehran
Abstract :
Pyrazine derivatives are important class of compounds with diverse biological and
cytotoxic activities and clinical applications. In this study, B3 p 86 / 6 – 31 + + G * was used to compute and map the molecular surface electrostatic potentials of a group of substituted amides of pyrazine-2-carboxylic acids to identify common features related to their subsequent cytotoxicities. Several statistical properties including potentials extrema (Vs ,min,Vs ,max), the average of positive electrostatic potential on the surface (Vs +), the average of V(r) over the surface (Vs) and the Lowest Unoccupied Molecular Orbital (LUMO) and system cytotoxicities were computed. Statistically, the most significant correlation is a five -parameter equation with correlation coefficient, R² values of 0.922 and R²adj = 0.879. The obtained models allowed us to reveal cytotoxic activity of substituted amides of Pyrazine2-
carboxcylic acid.
Keywords :
QSAR , Cytotoxicity , Antifungal activity , Molecular surface potential
