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 [V[s'mm]>V[s'max], the average of positive electrostatic potential on the surface [V[s+], 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, R[2] values of 0.922 and R[2adj] = 0.879. The obtained models allowed us to reveal cytotoxic activity of substituted amides of Pyrazine2-carboxcylic acid