Zeolite omega-catalyzed synthesis of 2-(phenyl(phenylamino)methyl) malononitrile: spectroscopic analysis, DFT calculations and biological activity prediction

2-Phenyl(phenylamino)methyl malononitrile (2PPAM) was successfully synthesized via a one-pot multicomponent condensation reaction of benzaldehyde, aniline, and malononitrile using zeolites omega as an efficient and environmentally benign catalyst under mild conditions, affording a high yield of 92%. The compound was characterized by IR, UV–visible, ¹H NMR, ¹³C NMR spectroscopy, mass spectrometry, and elemental analyses. Density Functional Theory (DFT) calculations at the B3LYP/6–311 + G(2d,p) level were employed to optimize molecular geometry and investigate electronic properties. Theoretical studies included vibrational analysis, NMR, TD-DFT with IEFPCM, molecular electrostatic potential (MEP) surface mapping, electron localization function (ELF), and determination of the HOMO–LUMO energy gap which was found to be 4.91 eV, indicating moderate electronic stability. Molecular docking studies against four biological receptors (3TEM, 5V48, 7O4D, and 3NFR) revealed significant binding affinities, particularly with 7O4D, showing a binding energy of − 6.3 kcal/mol. The compound’s drug-likeness parameters were evaluated according to established pharmaceutical criteria. The results support its potential for pharmaceutical development.

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