Investigation of quantum chemical studies of niclosamide in different solvents using DFT calculations

GENÇ F., Kandemirli F.

Journal of Molecular Modeling, cilt.32, sa.3, 2026 (SCI-Expanded, Scopus)

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 32 Sayı: 3
  • Basım Tarihi: 2026
  • Doi Numarası: 10.1007/s00894-026-06641-7
  • Dergi Adı: Journal of Molecular Modeling
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Aerospace Database, EMBASE, MEDLINE, Academic Search Ultimate (EBSCO), Natural Science Collection (ProQuest), Biological Science Database (ProQuest), Biomedical Reference Collection: Corporate Edition (EBSCO), Materials Science & Engineering Collection (ProQuest), Technology Collection (ProQuest)
  • Anahtar Kelimeler: HOMO–LUMO, Niclosamide, Quantum chemical studies, Quantum theory, Thermodynamic properties, Time-dependent density-functional theory
  • İstanbul Yeni Yüzyıl Üniversitesi Adresli: Evet

Özet

Context: The electronic distribution, aromatic properties, spectroscopic properties, and thermodynamic behaviors of the niclosamide compound, which has antiviral, antiparasitic, and anticancer potential properties, were interpreted in different environments. Methods: All quantum chemical calculations were performed using density functional theory (DFT) with the B3LYP functional and 6-311++G(2d,2p) basis set with Gaussian 09 software in various phases. Thermodynamic parameters such as heat capacity, enthalpy, entropy, and Gibbs free energy of the nucleosamide molecule were calculated in various phases in the temperature range of 200–1000 K. Molecular surface analyses were performed to investigate the reactivity properties. The aromaticity of the benzene rings of the nucleosamide molecule was evaluated in various phases using HOMA indices. Orbital composition analysis with Mulliken partition was performed to determine the percentage contribution of atomic orbitals to HOMO and LUMO. Additionally, UV-Vis absorption spectra were examined in various phases to investigate the effects of solvent and environment on electronic transitions.