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Molecular Modeling and Optical Properties of a Novel Fluorinated Chalcone
Arabian Journal of Chemistry ( IF 6 ) Pub Date : 2020-01-01 , DOI: 10.1016/j.arabjc.2018.11.010
J.M.F. Custodio , J.J.A. Guimarães-Neto , R. Awad , J.E. Queiroz , G.M.V. Verde , M. Mottin , B.J. Neves , C.H. Andrade , G.L.B. Aquino , C. Valverde , F.A.P. Osório , B. Baseia , H.B. Napolitano

Abstract Chalcones exhibit a broad spectrum of biological activities, mainly due to α,β-unsaturated ketone, and are precursors of the biosynthesis of flavonoids present in plants. These compounds have been shown to be useful in the biological approach, proven by the broad spectrum of biological activities reported, and also in the technological approach, considering their potential as nonlinear optic (NLO) material. In this context, this work aimed to examine the crystallization and characterization of fluorinated chalcone (E)-1-(4-fluorophenyl)-3-(4-isopropylphenyl)prop-2-en-1-one (DFC). A comprehensive structural study of DFC was carried out to understand the process of stabilizing the crystalline lattice through X-ray diffraction, infrared spectroscopy, and molecular modeling studies. Finally, the electrical properties of DFC were calculated by using the supermolecule method (SM). DFC molecules are connected by means of C H···O and C H···F intermolecular contacts, forming dimers which play an important role in the stabilization of crystal packing. Molecular modeling studies indicated that this compound could act as an anti-tuberculosis ligand because of its high binding affinity with the M. tuberculosis enoyl-acyl carrier protein, InhA. On the other hand, theoretical calculations were performed to evaluate the NLO properties of DFC and indicated that it showed good potential.

中文翻译:

一种新型氟化查耳酮的分子建模和光学性质

摘要 查耳酮表现出广泛的生物活性,主要是由于α,β-不饱和酮,是植物中类黄酮生物合成的前体。考虑到它们作为非线性光学 (NLO) 材料的潜力,这些化合物已被证明可用于生物方法,已被广泛报道的生物活性证明,并且还可用于技术方法。在这种情况下,这项工作旨在检查氟化查耳酮 (E)-1-(4-氟苯基)-3-(4-异丙基苯基)prop-2-en-1-one (DFC) 的结晶和表征。通过 X 射线衍射、红外光谱和分子建模研究,对 DFC 进行了全面的结构研究,以了解稳定晶格的过程。最后,DFC的电学性质通过使用超分子方法(SM)计算。DFC分子通过CH…O和CH…F分子间接触连接,形成二聚体,对稳定晶体堆积起重要作用。分子建模研究表明,由于该化合物与结核分枝杆菌烯酰基-酰基载体蛋白 InhA 具有高结合亲和力,因此它可以作为抗结核配体。另一方面,进行了理论计算以评估 DFC 的 NLO 特性,并表明它显示出良好的潜力。分子建模研究表明,由于该化合物与结核分枝杆菌烯酰基-酰基载体蛋白 InhA 具有高结合亲和力,因此它可以作为抗结核配体。另一方面,进行了理论计算以评估 DFC 的 NLO 特性,并表明它显示出良好的潜力。分子建模研究表明,由于该化合物与结核分枝杆菌烯酰基-酰基载体蛋白 InhA 具有高结合亲和力,因此它可以作为抗结核配体。另一方面,进行了理论计算以评估 DFC 的 NLO 特性,并表明它显示出良好的潜力。
更新日期:2020-01-01
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