Novel Ag/Vit B3-MOF: A Proficient and Sustainable Approach, Photocatalytic Activity, and Molecular Docking Validation as HIV Replication Inhibitor

Ag-Vit B₃/MOF, or porous silver-based organic framework, was synthesized in this study via a one-step solvothermal process. The produced photocatalyst was thoroughly characterized using a variety of analytical methods, including FT-IR, UV–Vis, XRD, SEM, EDX, TEM, XPS, and BET analysis, in order to assess its crystal structure and shape. Under xenon lamp irradiation, the produced catalyst's photocatalytic activity was tested using alizarine red S dye (ARS), an organic pollutant. Measurements of photocatalytic activity suggest that the photocatalyst may effectively destroy the organic ARS dye. Photocatalysis might degrade 99% of the dye in 90 min. Ag-Vit B₃/MOF has a bandgap energy of 2.8 eV according to DFT and UV–vis spectrum studies. It has a conduction band (CB) potential of −4.69 eV and a valence band (VB) potential of −1.94 eV. Our findings demonstrate that the Ag-Vit B₃/MOF photocatalyst is an effective and sustainable photocatalyst for the in situ degradation of ARS dye from industrial wastewater, with the maximum photostability lasting up to five cycles. The Ag-Vit B₃/MOF complex was attached to the RNA at the HIV frameshift site and evaluated as a potential inhibitor of HIV replication. Compared to reference compounds such as dolutegravir and nevirapine, the Ag/Vit B₃-MOF exhibited strong binding affinity (E-score greater than − 10 kcal/mol). Additionally, the Ag-MOF showed promising interactions with both reverse transcriptase and integrase enzymes, suggesting its potential as a potent inhibitor of HIV replication.