Microwave-assisted synthesis of a zirconium-based MOF as an efficient catalyst for one-pot synthesis of xanthene derivatives: <i>in silico</i> study as a potential anti-HIV RNA

Firstly, construction and characterization of a novel Zr/VitB₃ metal organic framework have been described. The physicochemical analysis and morphological properties of Zr-MOF has been accomplished by IR, SEM, EDX, TEM, and XRD. Cyclic diketones and various aromatic aldehydes were efficiently and ecologically benignly condensed in a single pot, yielding a range of tetrahydroxanthenediones in good to excellent yields. The utilization of a heterogeneous catalyst, solventless conditions, and a straightforward process that is atom-economical and yields low <i>E</i>-factor values are some of the benefits of this multicomponent reaction. The catalyst can be used up to three times and is completely recyclable. Advantages include a clean methodology, high yield, and straightforward catalyst preparation. Additionally, the study investigates the potential binding interactions of Zr-MOF with the HIV-RNA major groove, revealing its exceptional stability and strong binding affinity. The binding energy score of the Zr-MOF with HIV-RNA was found to be remarkably low at -12.32 kcal mol^-1, indicating its potential to significantly outperform the reference molecule, nevirapine, which showed a higher <i>E</i>-score of -4.98 kcal mol^-1. Xanthene derivatives were also evaluated for their binding affinity to the viral major groove, with energy scores ranging from -5.55 to -6.40 kcal mol^-1, further indicating a promising potential for anti-HIV drug design. These findings underscore the potential of Zr-MOF and xanthene derivatives as potent candidates for HIV treatment, surpassing the reference molecule in terms of binding strength.