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<p>The 4-Methylthiophene-2-carboxamide molecule abbreviated as (4-MT2C) crystallized in the triclinic crystal system, with P<sub>− 1</sub> space group. Molecular structure and electronic properties were simulated using ab-initio calculation through B3LYP/6-311 + + G(d, p) level. The low down RMSD value calculated to compare experimental and optimized structures discloses good accord. Also, the theoretical vibrational spectrum was presented in the range 0–400&#xa0;cm<sup>− 1</sup>. Besides, the UV-vis spectrum of 4-MT2C shows the strongest peak at 273.4&#xa0;nm in water solvent which matches to the HOMO→LUMO transition with excitation energy (4.53&#xa0;eV) inferior to the gap energy in the water phase (5.04&#xa0;eV). Then, the MEP and Mulliken atomic charge were computed to discover the reactive sites and the possible electronic transition. The N-H…O, N-H…C and π···π stacking interactions which assure the crystal packing were inquired using the Hirshfeld surface analyses. Further, the two-dimensional fingerprint plots show the different contributions of contacts. In addition, the Atom In molecule (AIM) study demonstrates the presence of two moderate hydrogen bonding interactions (N-H…O) among carboxamide dimer moieties with − 30.19 kj/mol interaction energy value. As a final point, docking calculations reveal that 4-MT2C molecule interacts with Ustilago maydis (9H9S) better than the other proteins with − 73.32&#xa0;kcal/mol interaction energy value. According to docking results and ADME properties, 4-MT2C can be a potential fungicide drug in agriculture.</p>

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Fungicide Effect, Electronic Properties and Non Covalent Analysis of 4-methylthiophene-2-carboxamide Molecule Using Ab-initio Calculation

  • 期刊论文

  • 发表日期：

    2026年6月22日

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  • Abir Sagaama,
  • Noureddine ISSAOUI,
  • Fatma Aouaini,
  • Beriham Ibrahim Basha

摘要

The 4-Methylthiophene-2-carboxamide molecule abbreviated as (4-MT2C) crystallized in the triclinic crystal system, with P− 1 space group. Molecular structure and electronic properties were simulated using ab-initio calculation through B3LYP/6-311 + + G(d, p) level. The low down RMSD value calculated to compare experimental and optimized structures discloses good accord. Also, the theoretical vibrational spectrum was presented in the range 0–400 cm− 1. Besides, the UV-vis spectrum of 4-MT2C shows the strongest peak at 273.4 nm in water solvent which matches to the HOMO→LUMO transition with excitation energy (4.53 eV) inferior to the gap energy in the water phase (5.04 eV). Then, the MEP and Mulliken atomic charge were computed to discover the reactive sites and the possible electronic transition. The N-H…O, N-H…C and π···π stacking interactions which assure the crystal packing were inquired using the Hirshfeld surface analyses. Further, the two-dimensional fingerprint plots show the different contributions of contacts. In addition, the Atom In molecule (AIM) study demonstrates the presence of two moderate hydrogen bonding interactions (N-H…O) among carboxamide dimer moieties with − 30.19 kj/mol interaction energy value. As a final point, docking calculations reveal that 4-MT2C molecule interacts with Ustilago maydis (9H9S) better than the other proteins with − 73.32 kcal/mol interaction energy value. According to docking results and ADME properties, 4-MT2C can be a potential fungicide drug in agriculture.