Single Crystal XRD, Bioevaluation and DFT Analysis of 4-Phenylsulfanylbutyric Acid (4PSBA) and Its Cocrystal with 2-Amino-5-nitropyridine (2A5NP)
V. Velmurugan
Department of Chemistry, Manonmaniam Sundaranar University, Tirunelveli-627 012, Tamilnadu, India
P. Palanisamy
Department of Chemistry, Pioneer Kumaraswamy College, Nagercoil-629 003, Tamilnadu, India
R. Subramanian
Centre for Scientific and Applied Research, SBES, PSN College of Engineering and Technology, Melathediyoor, Tirunelveli- 627 152, Tamilnadu, India
N. Bhuvanesh
Department of Chemistry, Texas A&M University, College Station, Texas-77842, USA
S. Gomathi
School of Chemistry, Bharathidasan University, Tiruchirappalli-620 024, Tamilnadu, India
P. Thomas Muthiah
School of Chemistry, Bharathidasan University, Tiruchirappalli-620 024, Tamilnadu, India
B. Ravindran Durai Nayagam
Department of Chemistry, Pope’s College, Sawyerpuram-628 251, Tamilnadu, India
S. Kumaresan *
Department of Biotechnology, Manonmaniam Sundaranar University, Tirunelveli-627 012, Tamilnadu, India
*Author to whom correspondence should be addressed.
Abstract
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).
Keywords: 4-Phenylsulfanylbutyric acid, 2-amino-5-nitropyridine, cocrystal, crystal structure, DFT, antimicrobial activity, DNA cleavage