Kawther Saleh Thanon , Adil Muala Dhumad , Qusay M.A. Hassan , H.A. Sultan , Dawood S. Abid , C.A. Emshary
{"title":"合成一种新的环酰胺衍生物:研究其光学非线性特性和分子对接","authors":"Kawther Saleh Thanon , Adil Muala Dhumad , Qusay M.A. Hassan , H.A. Sultan , Dawood S. Abid , C.A. Emshary","doi":"10.1016/j.ijleo.2024.171917","DOIUrl":null,"url":null,"abstract":"<div><p>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<sup>−24</sup> esu and 114.678 ×10<sup>−32</sup> 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), n<sub>2</sub>, of the compound is estimated using diffraction patterns (DPs) and the Z-scan techniques, where as high as 2.682 ×10<sup>−11</sup> m<sup>2</sup>/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.</p></div>","PeriodicalId":19513,"journal":{"name":"Optik","volume":null,"pages":null},"PeriodicalIF":3.1000,"publicationDate":"2024-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Synthesis of a new cyclic amide derivative: Study its optical nonlinear properties and molecular docking\",\"authors\":\"Kawther Saleh Thanon , Adil Muala Dhumad , Qusay M.A. Hassan , H.A. Sultan , Dawood S. Abid , C.A. Emshary\",\"doi\":\"10.1016/j.ijleo.2024.171917\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>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<sup>−24</sup> esu and 114.678 ×10<sup>−32</sup> 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), n<sub>2</sub>, of the compound is estimated using diffraction patterns (DPs) and the Z-scan techniques, where as high as 2.682 ×10<sup>−11</sup> m<sup>2</sup>/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.</p></div>\",\"PeriodicalId\":19513,\"journal\":{\"name\":\"Optik\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2024-06-18\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Optik\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0030402624003164\",\"RegionNum\":3,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"Engineering\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Optik","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0030402624003164","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"Engineering","Score":null,"Total":0}
Synthesis of a new cyclic amide derivative: Study its optical nonlinear properties and molecular docking
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.
期刊介绍:
Optik publishes articles on all subjects related to light and electron optics and offers a survey on the state of research and technical development within the following fields:
Optics:
-Optics design, geometrical and beam optics, wave optics-
Optical and micro-optical components, diffractive optics, devices and systems-
Photoelectric and optoelectronic devices-
Optical properties of materials, nonlinear optics, wave propagation and transmission in homogeneous and inhomogeneous materials-
Information optics, image formation and processing, holographic techniques, microscopes and spectrometer techniques, and image analysis-
Optical testing and measuring techniques-
Optical communication and computing-
Physiological optics-
As well as other related topics.