Single Crystal XRD, Bioevaluation and DFT Analysis of 4-Phenylsulfanylbutyric Acid (4PSBA) and Its Cocrystal with 2-Amino-5-nitropyridine (2A5NP)
V. Velmurugan, P. Palanisamy, R. Subramanian, N. Bhuvanesh, S. Gomathi, P. Thomas Muthiah, B. Ravindran Durai Nayagam, S. Kumaresan
Chemical Science International Journal · pp. 1–16 · Published 28 Mar 2016
10.9734/ACSJ/2016/25166Abstract
The crystal structures of 4-phenylsulfanylbutyric acid (4PSBA) and its cocrystal with 2-amino-5-nitropyridine (2A5NP) have been studied. Both 4PSBA and its co-crystal, 4PSBA:2A5NP belong to the triclinic crystallographic system with the same space group P-1. Theoretical energy calculations indicated the high energy of the formers 4PSBA and 2A5NP than the cocrystal (4PSBA:2A5NP). The cocrystal has the lowest energy gap (ΔE, 2.9709 eV), lowest hardness (1.4854 eV), highest softness (0.6732 eV), and the highest electrophilicity (5.7412 eV). The cocrystal shows better antimicrobial- and DNA cleaving activity than the acid (4PSBA).
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