Computational investigation into structural, topological, electronic properties, and biological evaluation of spiro[1H-indole-3,2'-3H-1,3-benzothiazole]-2-one

The current work comprises theoretical studies on spiro[1H-indole-3,2'-3H-1,3-benzothiazole]-2-one employing density functional theory (DFT). The optimized structure and molecular geometry of the title compound were calculated. Topological studies were performed using Multiwfn 3.8, these include ELF, LOL and RDG studies to identify the main bonding regions and weak interactions in the molecule. Solvation effects were studied by taking different green solvents, using IEFPCM model. Solvation effects were investigated for electronic properties (HOMO-LUMO and UV), MEP, and NLO properties and some variation is observed in the behaviour of the title compound in gas and solvent phases. Natural bond orbital (NBO) calculations are performed to study the inter-and intra-molecular charge transfer and stability. Pharmacological evaluation comprising of drug-likeness, ADME, environmental toxicity properties using online tools such as SwissADME, Pre-ADMET, and GUSAR, to determine whether the molecule can be a potential drug candidate is performed. Finally, molecular docking against anti-melanoma targets whose Ramachandran plots have been depicted to determine the stability of the target proteins, with PyMOL, AutoDock Suite and Discovery Studio Visualizer, is carried out. (C) 2022 Elsevier B.V. All rights reserved.