Novel indoline-based compound demonstrating antitumor potential through integrated computational analysis

An indoline derivative, 4-[(1-acetyl-2,3-dihydro-1H-indol-5-yl)sulfonylamino] benzamide (ADB), was synthesized and characterized using 1H NMR, 13C NMR, FT-IR, and LC-MS. Density functional theory (DFT) calculations revealed a small HOMO–LUMO energy gap, indicating potential biological activity. Mulliken charge, NPA, and NBO analyses confirmed the molecule’s polarity and stabilization through conjugation. Nonlinear optical (NLO) analysis showed that ADB exhibited superior NLO properties compared to urea. Molecular docking against 37 cancer-related proteins identified four high-affinity targets (PDB IDs: 3PXY, 1JXQ, 2IOK, 4AA4). Molecular dynamics (MD) simulations over 100 ns demonstrated that the 3PXY–ADB complex displayed the lowest RMSD variation and stable interactions. In silico ADMET profiling indicated favorable drug-likeness, pharmacokinetics, and an acceptable toxicity profile. Overall, these results highlight ADB as a novel indoline derivative with significant anticancer potential, meriting further in vitro and in vivo studies.