Hybrid and bioactive cocrystals of pyrazinamide with hydroxybenzoic acids: Detailed study of structure, spectroscopic characteristics, other potential applications and noncovalent interactions using SAPT

Publication date: 15 February 2020Source: Journal of Molecular Structure, Volume 1202Author(s): Jamelah S. Al-Otaibi, Y. Sheena Mary, Stevan Armaković, Renjith ThomasAbstractThree cocrystals of pyrazinamide (PYZ) with 2,4-dihydroxy benzoic acid (2,4HBA-PYZ), 2,6-dihydroxybenzoic acid (2,6HBA-PYZ) and 3,5-dihydroxybenzoic acid (3,5HBA-PYZ) are investigated by computational simulations. DFT calculations have been performed in order to understand the reactive properties of molecules that constitute the cocrystals. These calculations were followed by symmetry-adapted perturbation theory (SAPT) simulations to understand the interactions between molecules of the studied cocrystals. Molecular Dynamics (MD) simulations helped us to identify possible excipient substances. The ring vibrational modes have small variations during the cocrystal formation, while changes were observed in the peaks of the associated functional groups. Most reactive sites are identified by MEP maps. From the DFT analysis, we found that N–H⋯N intra molecular hydrogen between the N atom of pyrazine and H–N of amide produces conformational rigidity in the pyrazine ring in the co-crystal assembly of 2,4HBA-PYZ and 2,6HBA-PYZ but not for 3,5HBA-PYZ. The polarization nature of the functional groups was predicted by VCD spectra. Molecular docking results imply that the cocrystals might exhibit inhibitory activity against mycobacterium tuberculosis type II and against methylenetetrahydrofolate reductas...
Source: Journal of Molecular Structure - Category: Molecular Biology Source Type: research

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