Structural investigation and computational insight of binary molecular salt crystals of gallic acid with 2-aminopyridine and 3-aminopyridine

Jyothi, K.L. and Kumara, Karthik and Arya, Viswanath M. and Ghantasala, Vallabh S. and Guru Row, T. N. and Lokanath, N. K. (2026) Structural investigation and computational insight of binary molecular salt crystals of gallic acid with 2-aminopyridine and 3-aminopyridine. Journal of Molecular Structure, 1350. p. 144026. ISSN 0022-2860

Text Structural investigation.pdf Download (18MB)

Abstract

The performance parameters of active pharmaceutical ingredients (APIs) can be tuned to desired values by obtaining their multicomponent forms using suitable coformers and the pharmaceutical applications of these multicomponent forms are decided through the structural studies. With the objective to contribute novel crystal forms of the gallic acid (API), in this article we are reporting the preparation and structural studies using single crystal X-ray diffraction of two molecular salt binary crystals of gallic acid (GA) with 2-aminopyridine (2AP) and 3-aminopyridine (3AP). Confirmation of the interactions between API and coformers was made through PXRD, FTIR, and UV-Vis experimental techniques. Among the two, GA-2AP was crystallized in 2:2 stochiometric ratio whereas, GA-3AP was crystallized in 1:1 stochiometric ratio. Expected R22(8) and R12(5) ring motifs occurred between acid and pyrimidine bases. The thermal behaviour and hence stability of the two compounds were evaluated by the TGA and DTA experiments. Inter molecular interactions of the compounds were investigated using the 3D Hirshfeld surfaces and the associated 2D fingerprint plots. To assess the degree to which chemical entities interact in a crystalline environment, enrichment ratio calculations was performed. Through DFT study, the chemical and physical reactive parameters were determined. The molecular docking study of the two molecular salts was carried out against 6LU7 (A), 6VSB (B), and 6VYB (C) targets of Covid-19 virus.

Item Type:	Article
Uncontrolled Keywords:	Multicomponent crystal forms, API, Molecular salts, DFT, Hirshfeld surface analysis, Molecular docking
Subjects:	C Chemical Science > Chemistry
Divisions:	Department of > Physics
Depositing User:	C Swapna Library Assistant
Date Deposited:	12 Nov 2025 06:01
Last Modified:	12 Nov 2025 06:01
URI:	http://eprints.uni-mysore.ac.in/id/eprint/17913

Actions (login required)

View Item