Molecular structure, vibrational spectra, NBO, Fukui function, HOMO-LUMO analysis and molecular docking study of 6-[(2-methylphenyl)sulfanyl]-5-propylpyrimidine-2,4(1H,3H)-dione


  • Haitham AlRabiah King Saud University
  • S Muthu Arignar Anna Govt. Arts College
  • Fatmah Al-Omary King Saud University
  • Abdul-Malek Al-Tamimi Prince Sattam bin Abdulaziz University
  • M Raja Jamal Mohamed College
  • R Raj Muhamed Jamal Mohamed College
  • Ali Abdel-Rahman El-Emam King Saud University



FT-IR, FT-Raman, NBO, MEP, Fukui function, pyrimidine-2, 4(1H, 3H)-dione, Molecular docking


Theoretical and experimental FT-IR and FT-Raman vibrational spectral analysis of 6-[(2-methylphenyl)sulfanyl]-5-propylpyrimidine-2,4(1H,3H)-dione have been recorded in the region 4000-400 cm-1 and 4000-100 cm-1 insolid phase. The molecular geometrical parameters, bond length, bond angle and vibrational wave numbers, harmonic vibrational frequency were investigated using the density functional theory B3LYP method with the 6-311++G(d,p) basis set. The stability of the molecule has been investigated using the natural bond orbital (NBO) analysis. The electronic properties such as HOMO-LUMO energies were determined by the time-dependent DFT approach. The thermodynamical properties and the first order hyperpolarizability and molecular electrostatic potential (MEP) of the title compound were also studied. The electron density-based local reactivity descriptors such as the Fukui functions were calculated to explain the chemical selectivity or reactivity site in the molecule. The molecule orbital contributions were investigated using the total density of states (TDOS), the sum of 𝛼 and 𝛽 electron density of states (𝛼𝛽DOS). The molecular docking (ligand-protein) simulations have been performed using the SWISSDOCK server. The full fitness (FF) score and hydrogen bonding interaction and binding affinity values revealed that title compound can act as potential inhibitor against HIV-1 protease.

Author Biographies

Haitham AlRabiah, King Saud University

Assistant Professor
Department of Pharmaceutical Chemistry
College of Pharmacy
King Saud University

S Muthu, Arignar Anna Govt. Arts College

Associate Professor

Department of Physics

Fatmah Al-Omary, King Saud University

Associate Professor
Department of Pharmaceutical Chemistry
College of Pharmacy
King Saud University

Abdul-Malek Al-Tamimi, Prince Sattam bin Abdulaziz University

Associate Professor

Department of Pharmaceutical Chemistry
College of Pharmacy

Prince Sattam bin Abdulaziz University

M Raja, Jamal Mohamed College


Department of Physics

Jamal Mohamed College

R Raj Muhamed, Jamal Mohamed College

Assistant Professor

Department of Physics

Jamal Mohamed College

Ali Abdel-Rahman El-Emam, King Saud University


Department of Pharmaceutical Chemistry, College of Pharmacy,

King Saud University


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How to Cite

AlRabiah, H., Muthu, S., Al-Omary, F., Al-Tamimi, A.-M., Raja, M., Muhamed, R. R., & El-Emam, A. A.-R. (2017). Molecular structure, vibrational spectra, NBO, Fukui function, HOMO-LUMO analysis and molecular docking study of 6-[(2-methylphenyl)sulfanyl]-5-propylpyrimidine-2,4(1H,3H)-dione. Macedonian Journal of Chemistry and Chemical Engineering, 36(1), 59–80.




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