Abstract
In this work, the conformations of isonicotinic acid hydrazide 4-aminosalicylate (pasiniazid) has been comprehensively investigated by analyzing the potential binding site on isoniazid and para-aminosalicylic acid. The powder X-ray diffraction and vibrational spectroscopy analysis with quantum chemical calculation are utilized to characterize the appropriate conformation of pasiniazid. Two hydrogen-bond systems are found in pasiniazid and the relevant vibrational modes have been assigned with the help of potential energy distribution analysis. Natural bond orbital analysis is implemented for evaluating interactions in pasiniazid. The result indicates that the intermolecular interaction is responsible for the stabilization of this complex. Furthermore, molecular electrostatic potential provides an intuitive vision for intermolecular interaction between isoniazid and para-aminosalicylic acid. The chemical stability is estimated by the frontier molecular orbitals analysis.
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