Catalytic reduction, and bio evaluation for new favipiravir silver (I) nano complexes: Synthesis, structural characterization, optical properties, DFT study, and molecular docking

Abstract

Since favipiravir is an important in medicinal and silver ion also contributes to the pharmaceutical sector, this work intended to construct silver favipiravir nano complexes using sonication and reduction methods. A careful characterization of the created complexes is done to explore the coordination behavior of favipiravir with Ag (I) ion using CHN analysis, (FT-IR, ¹H NMR, mass, UV–Vis, fluorescence) spectra, TG-DTG, PXRD, TEM, BTE, molar conductance, and DFT study. The molar ratio and Job's continuous variation methods show that favipiravir reaction with Ag (I) ion can generate the 1:1 complex. Favipiravir bound to the Ag (I) ion in a neutral bidentate OO manner, and the complexes are nonelectrolyte, amorphous, tetrahedral shaped, nanoscale, semiconductor, display direct optical transition with non-metallic nature, and mesopore range. Studies using molecular modelling revealed that the theoretical and experimental data agree well. The created complexes proved to be an efficient catalyst for reduction of o-nitrophenol with a remarkable degradation efficiency. Also, invitro antimicrobial and anticancer study were applied against various species of microbes (S. aureus, B. subtilis, P. vulgaris, E, coli, A. flavus, and C. albicans, and cancer cell lines (HepG-2, and MCF-7). The molecular docking investigations against 1BNA (nucleic acid B-DNA), 6CF1 (Proteus vulgaris), and 4WLI (Bacillus subtilis) were investigated.