Application of degree-based topological descriptors, molecular properties, chemical reactivity prediction and nonlinear optical analysis of 5-[2-[4-(1,2-benzothiazol-3-yl) piperazin-1-yl] ethyl]-6‑chloro-1,3-dihydroindol-2-one

This study demonstrates the potential role of Ziprasidone (ZPSD) as a liver anticancer drug by combining
computational and experimental methods to examine the pharmacological, structural, and electrical properties
of the molecule. The molecule appears to have favourable stability and chemical reactivity, as indicated by the
HOMO-LUMO energy gap of 4.3995 eV found in Density Functional Theory (DFT) calculations using the B3LYP/
6–311++G(d,p) basis set. Important electrophilic (such as C2, S20, and N1) and nucleophilic (such as O10, N14,
and N21) centres necessary for biomolecular interactions were identified by Natural Bond Orbital (NBO) interactions more especially, the N1–H29 (σ) → C2–C3 (σ*) and σ → σ* transitions and Mulliken population analyses, which also revealed strong electron delocalization. For comprehensive molecular visualization and
analysis, the study used Veda 04 software for PED values in addition to Gaussian 09 W, Gauss View 6.0, and
ChemCraft 1.8. UV–Vis spectra and TD-DFT predictions further supported the presence of functionally relevant
groups such as carbonyl, NH, CH, and aromatic systems, which were confirmed by vibrational (FT-IR) and NMR
spectroscopy. Understanding electronic density distributions, which are correlated with the molecule’s dipole moment and possible interaction zones was made possible by the Molecular Electrostatic Potential (MEP),
Electron Localization Function (ELF), and Localized Orbital Locator (LOL) maps. The potential anticancer activity of ZPSD is enhanced by its moderate dipole moment (8.91×10− 30 Cm− 1) and high hyperpolarizability (βtot) 9.3 × 10− 40C3⋅m3
⋅J− 2. In accordance with Docking studies revealed that the proteins (PDB IDs: 3T6G and 6NM0) had favourable binding energies (-7.72 and -6.75 kcal/mol), stable hydrogen bonds at significant residues (SER582, TYR114, LYS149) and the BOILED-Egg model, QSPR descriptors by topological indices, drug-likeness by Lipinski’s rule confirmed ZPSD as a liver anti-cancer activity.