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<p>This study determines the structural, thermal, and electronic properties of a ganciclovir-fumaric acid (GCV-FA) cocrystal through a combination of single-crystal X-ray diffraction (SCXRD), differential scanning calorimetry (DSC), Fourier transform infrared spectroscopy (FTIR), and density functional theory (DFT) calculations. SCXRD analysis reveals a monoclinic crystal system with a well-organized hydrogen-bonded network, including key interactions such as N4-H6···O6 and O5-H4A···O4, leading to the formation of stable ring motifs and a corrugated layered structure. Thermal analysis by DSC shows a melting point of 208.5&#xa0;°C, indicative of good thermal stability. The comparison of experimental FTIR and simulated IR spectrum using density functional theory (DFT) confirms shifts in functional group vibrations, indicating the formation of new hydrogen bonds in the cocrystal. DFT calculations highlight the electronic properties, including a small HOMO–LUMO gap and high chemical softness, reflecting significant reactivity and adaptability. GCV-FA showed a significantly faster dissolution rate, reaching 100% release in 60&#xa0;min, while GCV released only 56.79% at 90&#xa0;min. This enhancement is attributed to fumaric acid improving solubility and bioavailability. These findings provide insight into the structural and electronic characteristics of the GCV-FA cocrystal, suggesting its potential for enhancing drug stability and bioavailability in pharmaceutical applications.</p>

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Structural stability and solubility insights into ganciclovir–fumaric acid cocrystals

  • 期刊论文

  • 发表日期：

    2025年7月8日

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  • Sravan Kumar Gangisetty,
  • Shwetha J.C.,
  • J. Roshni,
  • T. Karthick,
  • Anand Solomon K.

摘要

This study determines the structural, thermal, and electronic properties of a ganciclovir-fumaric acid (GCV-FA) cocrystal through a combination of single-crystal X-ray diffraction (SCXRD), differential scanning calorimetry (DSC), Fourier transform infrared spectroscopy (FTIR), and density functional theory (DFT) calculations. SCXRD analysis reveals a monoclinic crystal system with a well-organized hydrogen-bonded network, including key interactions such as N4-H6···O6 and O5-H4A···O4, leading to the formation of stable ring motifs and a corrugated layered structure. Thermal analysis by DSC shows a melting point of 208.5 °C, indicative of good thermal stability. The comparison of experimental FTIR and simulated IR spectrum using density functional theory (DFT) confirms shifts in functional group vibrations, indicating the formation of new hydrogen bonds in the cocrystal. DFT calculations highlight the electronic properties, including a small HOMO–LUMO gap and high chemical softness, reflecting significant reactivity and adaptability. GCV-FA showed a significantly faster dissolution rate, reaching 100% release in 60 min, while GCV released only 56.79% at 90 min. This enhancement is attributed to fumaric acid improving solubility and bioavailability. These findings provide insight into the structural and electronic characteristics of the GCV-FA cocrystal, suggesting its potential for enhancing drug stability and bioavailability in pharmaceutical applications.