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

ABSTRACT Ag‐Vit B 3 /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 B 3 /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 B 3 /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 B 3 /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 B 3 ‐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.