Green procedures for synthesizing potential hNMDA receptor allosteric modulators through reduction and one-pot...

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 ) as a powerful nanocatalytic system have been developed. In the presented organic transformations, the superparamagnetic Fe₃O₄@APTMS@Cp₂ZrCl 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.