Spectroscopic and DFT investigations of 8-hydroxy quinoline-5-sulfonic acid-5-chloro-8-hydroxyquinoline cocrystal

In this study, solvent-assisted co-grinding method is used to form the cocrystal of 8-hydroxy quinoline-5-sulfonic acid (HQS) and 5-chloro-8-hydroxyquinoline (CHQ). In order to determine spectroscopic and electronic properties, the theoretical characterization has been carried out. Charge delocalization patterns and second-order perturbation energies of the most interacting orbitals have also been computed and predicted. Geometrical parameters are in agreement with reported values. Molecular electrostatic potential plot predicts the reactive sites and electropositive potential region is around the hydrogen atom bonded through the nitrogen atoms, negative potentials on oxygen atoms and phenyl rings. Molecular docking of the study of the HQS-CHQ molecule has been performed for the receptors, 3C52, 4IIT, 3QYD and 4FGY.

Automated summary

The study utilized a solvent-assisted co-grinding method to form the cocrystal of 8-hydroxy quinoline-5-sulfonic acid (HQS) and 5-chloro-8-hydroxyquinoline (CHQ), and theoretical characterization was carried out to determine their spectroscopic and electronic properties. The molecular electrostatic potential plot predicted the reactive sites and distribution of electric potential, showing a region of electropositive potential around the hydrogen atom bonded through the nitrogen atoms. Molecular docking of the HQS-CHQ molecule was performed for the receptor proteins 3C52, 4IIT, 3QYD, and 4FGY.