Single Crystal XRD, Bioevaluation and DFT Analysis of 4-Phenylsulfanylbutyric Acid (4PSBA) and Its Cocrystal with 2-Amino-5-nitropyridine (2A5NP)

Velmurugan, V and Palanisamy, P and Subramanian, R and Bhuvanesh, N and Gomathi, S and Muthiah, P. Thomas and Nayagam, B. Ravindran Durai and Kumaresan, S (2016) Single Crystal XRD, Bioevaluation and DFT Analysis of 4-Phenylsulfanylbutyric Acid (4PSBA) and Its Cocrystal with 2-Amino-5-nitropyridine (2A5NP). American Chemical Science Journal, 13 (4). pp. 1-16. ISSN 22490205

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Official URL: https://doi.org/10.9734/ACSJ/2016/25166

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).

Item Type:	Article
Subjects:	Eprints AP open Archive > Chemical Science
Depositing User:	Unnamed user with email admin@eprints.apopenarchive.com
Date Deposited:	14 Jun 2023 12:36
Last Modified:	30 Jan 2024 06:50
URI:	http://asian.go4sending.com/id/eprint/491

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