DFT Analysis on Electronic Properties, Reactivity and Adsorption Mechanism of Favipiravir/XTiO4H2 (X = Pt, Zr, Zn) Nanocomplexes and their Biological Evaluations
DOI:
https://doi.org/10.48048/tis.2025.10384Keywords:
Density functional theory, Favipiravir, TiO2 nanocomplexes, Reactivity, Charge transfer, Protein-ligand interactions, Density functional theory, Favipiravir, TiO2 nanocomplexes, Reactivity, Charge transfer, Protein-ligand interactionsAbstract
The objective of this study is to explore quantum chemical properties of favipiravir- loaded XTiO4H2 nanostructures (X = Pt, Zr, Zn) using density functional theory and to evaluate their toxicity profiling, drug-likeness and binding efficacy to the target proteins. Favipiravir interacted strongly with XTiO4H2 forming the stable nanocomplexes (NCs) having adsorption energy in the range of −2.49 to −4.70 eV in gas phase. The HOMO-LUMO energy gap of favipiravir was 3.56 eV whereas Fav + PtTiO4H2 (NC1), Fav + ZrTiO4H2 (NC2), and Fav + ZnTiO4H2 (NC3) exhibited lower energy gaps of 1.23, 1.43 and 0.65 eV in gas phase, respectively, showing better reactivity of these NCs. The results of dipole moment, global reactivity descriptor, MEP surface, NBO, QTAIM and NCI of the proposed NCs were more favorable than that of favipiravir. The functionalized TiO2 NCs exhibited better docking scores, among which NC2 showed the strongest inhibition of SARS-CoV-2 main protease and spike protein. NC3 having the predicted LD50 of 3,000 mg/kg in toxicity class V appears to be less toxic than favipiravir having LD50 of 1,717 mg/kg in the class IV. This study confirms the possibility of using transition metal-doped titania nanostructures for targeted drug delivery, antiviral therapy and photocatalytic degradation of the drugs.
HIGHLIGHTS
- Favipiravir with XTiO4H2 (X = Pt, Zr, Zn) nanocomplexes exhibited significant adsorption energies ranging from -1.18 to -4.70 eV.
- The HOMO-LUMO energy gaps of the nanocomplexes (0.65-1.23 eV) were lower than that of favipiravir (3.56 eV), enhancing electronic reactivity.
- Quantum chemical parameters like dipole moment, global reactivity descriptors, MEP surface, NBO, QTAIM and NCI analyzed the physicochemical properties of the proposed nanocomplexes.
- Fav+ZrTiO4H2 showed the strongest binding score with SARS-CoV-2 main protease and spike protein, while Fav+ZnTiO4H2 exhibited the least toxicity (LD50 = 3000 mg/kg, class V)
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