چكيده فارسي :
All of the tautomer structures of antihypertensive drug, Guanabenz, have been investigated using computational and molecular modeling methods. The conformational preferences of these tautomers also have been evaluated in order to see theise dominant form in both vacuo and aqueous solution. Furthermore, electronic analysis of this tautomers have been calculated to acquire significant insights into the nucleophilicity and electrophilicity, which plays an important role in drug-receptor interactions. The Beck-3-Lee-Yang-Parr (B3LYP) functional has been used with 6-31+G(d) basis set to acquire an initial orientation (approximated structure) of the drug. Subsequently, for the sake of accuracy the structures obtained have been re-optimized with the high-level 6-311+G(2d,p) basis set. The acquired results demonstrated that the first tautomer (depicted in figure 1) has the lowest energy, so it is the most stable form of this drug. Since the drug-receptor interactions relate with the structures and conformers of the drugs, so finding the right conformer and understanding its electronic analysis is crucial. In this study, the structures of Guanabenz, antihypertensive drug, has been sought to find its dominant structure.
