Green procedures for synthesizing potential hNMDA receptor allosteric modulators through reduction and one-pot reductive acetylation of nitro(hetero)arenes using a superparamagnetic Fe3O4@APTMS@Cp2ZrClx (x = 0, 1, 2) nanocatalyst†

The conversion of nitro(hetero)arenes to corresponding (hetero)aryl amines and other practical organic compounds plays a crucial role in various sciences, especially environmental remediation and public health. In the current research work, diverse green and efficient strategies for the convenient reduction (hydrogenation) and one-pot two-step reductive acetylation of nitro(hetero)arenes using a core–shell-type mesoporous zirconocene-containing magnetically recoverable nanocomposite (viz. Fe₃O₄@APTMS@Cp₂ZrCl_{x (x = 0, 1, 2)}) as a powerful nanocatalytic system have been developed. In the presented organic transformations, the superparamagnetic Fe₃O₄@APTMS@Cp₂ZrCl_{x (x = 0, 1, 2)} nanocomposite exhibited satisfactory turnover numbers (TONs) and turnover frequencies (TOFs), along with acceptable reusability. On the other hand, we investigated the potential biological effect of the synthesized (hetero)aryl amines and N-(hetero)aryl acetamides against the transmembrane domain (TMD) of the human N-methyl-D-aspartate (hNMDA) receptor based on molecular docking studies. Furthermore, the drug-likeness properties of our hit compound (viz. N-(3-(1-hydroxyethyl)phenyl)acetamide) have been scrutinized by in silico ADMET analyses.