Abstract
Indole-isatin molecular hybrids 5a-i have been synthesized and characterized by different spectroscopic methods to be evaluated as new antimicrobial agents against a panel of Gram positive bacteria, Gram negative bacteria, and moulds. Compound 5h was selected as a representative example of the prepared compounds 5a-i to perform computational investigations. Its vibrational properties have been studied using FT-IR and FT-Raman with the aid of density functional theory approach. The natural bond orbital analysis as well as HOMO and LUMO molecular orbitals investigations of compound 5h were carried out to explore its possible intermolecular delocalization or hyperconjugation and its possible interactions with the target protein. Molecular docking of compound 5h predicted its binding mode with the fungal target protein.
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•Synthesis and spectroscopic characterization of new indole-isatin hyprids 5a-i are reported.•Antimicrobial activities of the title molecules 5a-i were assessed.•FT-IR, FT-Raman, HOMO-LUMO and molecular docking were performed for compound 5h.•The geometrical parameters of compound 5h are in agreement with its XRD data.