A multiparameter Sabatier framework for favipiravir adsorption and controlled-protonation release-like response on pristine and N-Doped ZnO nanocarrier interfaces
Surfaces and Interfaces, cilt.99, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 99
- Basım Tarihi: 2026
- Doi Numarası: 10.1016/j.surfin.2026.110792
- Dergi Adı: Surfaces and Interfaces
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, INSPEC
- Anahtar Kelimeler: Detachment-coordinate scan, Favipiravir, H1/H2dd protonation challenge, N-doped ZnO, Release-like/no-short-reanchor, Repeated multiparameter Sabatier screening, SCC-DFTB3, ZnO nanocarrier
- Bursa Uludağ Üniversitesi Adresli: Evet
Özet
Adsorption-based drug delivery requires a compromise between loading stability and stimulus-responsive weakening. We examined favipiravir (FAV) adsorption on pristine and N-substituted zinc oxide (ZnO) nanocarrier (ZnO-NC) models using a uniform third-order self-consistent-charge density-functional tight-binding (SCC-DFTB3), conductor-like screening model (COSMO), and Grimme D3 dispersion with Becke–Johnson damping [D3(BJ)] protocol. Five controlled O- and ring-N binding templates were propagated across the carrier series, and neutral candidates were screened sequentially using the Mermin-like effective adsorption descriptor, the intended Zn···drug anchor distance, and the shortest residual Zn···O/N/F contact. Interfacial response was then probed using controlled drug-side H1 monoprotonation and H2dd diprotonation challenges, treated as mechanistic perturbations rather than constant-pH or pKa-weighted populations. The H1/H2dd battery comprised 46 calculations, of which 36 converged under the common production protocol. Three T05 pathways, N0_pure, N2_n10, and N3_n11 enter the H2dd no-short-reanchor region; N2_n10–T05 lies only 0.0017 Å above the 2.40 Å operational guide and was therefore subjected to independent detachment-coordinate validation. A 35-point rigid detachment-coordinate audit gives ΔEsep(3Å) values of 0.366, 0.415, and 0.392 eV for N0-, N2-, and N3-T05, respectively, compared with 0.962 eV for the same-carrier N3-T01 retained control and 5.883 eV for N0-T02. A post hoc collinear spin-polarization audit shows that broad odd-N energetics are spin-sensitive, whereas the focal N3 T05 release-like versus T01 retained mechanistic distinction remains robust to the explicit spin-sensitivity checks. The resulting workflow separates balanced loading, challenge-induced contact redistribution, no-short-reanchor geometry, and low separation penalty without interpreting the static calculations as complete biological release.