Assessment of intermolecular interaction of mefenamic acid (Form II) in acetone and dimethylformamide (DMF) solution using molecular modelling technique

  • Nur Syazwina Mohd Aizuddin School of Chemical Engineering, College of Engineering, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia
  • Muhammad Syahir Syazwan Supian School of Chemical Engineering, College of Engineering, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia
  • Nurshahzanani Shahrir School of Chemical Engineering, College of Engineering, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia
  • Nornizar Anuar School of Chemical Engineering, College of Engineering, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia

Abstract

Solvent plays an important role in the solute-solvent intermolecular interactions of crystal morphology to regulate the crystal shape. Therefore, this work aims to assess the role of functional groups of solvents on the preferential sites on mefenamic acid (Form II) crystal surfaces, namely {001}, {011}, and {010} using the computational molecular modelling interactions techniques. The crystal morphology was successfully predicted as a plate-like crystal morphology using the BFDH method, and the molecular interactions of solute-solvent were assessed using the surface-docking method via Biovia Materials Studio software. The solute and solvent interactions along with surfaces used in this study disclosed that the {001} surfaces had the most negative non-bonded energy, followed by the {010} and {011} surfaces, ranging from −2036 to −2994 kcal/mol. Meanwhile, the binding energy values of acetone on all facets of interest were stronger compared to the binding energy of DMF, which possessed the binding energy of only less than [Text Wrapping Break]−10 kcal/mol. Nevertheless, the results showed that acetone as a small molecule interacted most strongly with all facets of mefenamic acid (Form II) crystals because it could form stronger hydrogen bonds due to its ketone functional group, hence inhibited the growth of the mefenamic acid (Form II) crystal facets. 

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Published
2023-10-30
How to Cite
MOHD AIZUDDIN, Nur Syazwina et al. Assessment of intermolecular interaction of mefenamic acid (Form II) in acetone and dimethylformamide (DMF) solution using molecular modelling technique. Malaysian Journal of Chemical Engineering and Technology (MJCET), [S.l.], v. 6, n. 2, p. 127-134, oct. 2023. ISSN 2682-8588. Available at: <https://myjms.mohe.gov.my/index.php/mjcet/article/view/22809>. Date accessed: 28 feb. 2024. doi: https://doi.org/10.24191/mjcet.v6i2.22809.

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