Synthesis of a new cyclic amide derivative: Study its optical nonlinear properties and molecular docking

• Published in: Optik (Stuttgart) 2024-09, Vol.311, p.171917, Article 171917
• Main Authors: Thanon, Kawther Saleh, Dhumad, Adil Muala, Hassan, Qusay M.A., Sultan, H.A., Abid, Dawood S., Emshary, C.A.
• Format: Article
• Language: English
• Subjects: Cyclic amide derivative; Diffraction patterns; Molecular docking; Optical limiting; Z-scan
• ISSN: 0030-4026; 1618-1336
• DOI: 10.1016/j.ijleo.2024.171917

2-(1,3-dioxoisoindolin-2-yl)-N-(pyrimidin-2-yl) acetamide is synthesized as a new cyclic amide derivative. The structure of this derivative has been characterized by NMR, FTIR, and Mass spectra. The molecular docking calculations of the prepared cyclic amide against (PDB ID: 3PP0) receptor are performed. The prepared compound has the potential to inhibit breast cancer cells, according to molecular docking results. The DFT/B3LYP via 6–311 G(d,p) level was performed to optimize the geometrical structure and the global and local reactivity descriptors of this compound. The calculated values of polarizability and hyperpolarizability of the prepared cyclic amide equal 30.774 ×10−24 esu and 114.678 ×10−32 esu, respectively. The nonlinear optical (NLO) properties of the prepared compound are studied under irradiation with a visible, cw laser beam. The nonlinear refraction index (NLRI), n2, of the compound is estimated using diffraction patterns (DPs) and the Z-scan techniques, where as high as 2.682 ×10−11 m2/W are obtained. The optical limiting property of the prepared compound is studied using the same laser beam. An optical limiting threshold of 15 mW is obtained.