Scholarlink

<p>In this study, the synthesis, single-crystal X-ray analysis, photophysical properties, DFT, and docking studies of a chalcone analog (2<i>E</i>,4<i>E</i>)-5-(4-methoxyphenyl)-1-(thiophen-2-yl) penta-2,4-dien-1-one (<b>MPT</b>) are reported. The synthesis of the title compound was achieved by the conventional Claisen–Schmidt reaction. The identity of the title compound was confirmed by spectroscopic techniques, and by X-ray diffraction analysis of single crystals. In the solid state, the molecule exhibits weak π–π interactions. The fluorescence spectrum of the title compound in the solid state shows a broad emission with a λ<sub>max</sub> at 517&#xa0;nm and a significant Stokes shift of 142&#xa0;nm. Using the Z-scan technique the third-order nonlinear optical properties of MPT were explored. The compound displayed a two-photon absorption (<i>β</i> = 2.36 × 10<sup>–6</sup> cmW<sup>−1</sup>), nonlinear refraction (<i>n</i><sub><i>2</i></sub> = 2.37 × 10<sup>–10</sup> cm<sup>2</sup>W<sup>−1</sup>), and a third-order nonlinear susceptibility (<i>χ</i><sup><i>(3)</i></sup> = 3.84 × 10<sup>–8</sup> esu). Theoretical calculations provided insights into structural properties, including the HOMO–LUMO energy gap. Molecular docking studies revealed that the synthesized compound showed the binding affinities of -11.1, -4.9, and -6.6&#xa0;kcal/mol against the SARS-CoV-2 receptor (PDB ID: DZP). Furthermore, docking studies also suggest that the molecule may inhibit ORF8, a viral immunoglobulin-like (Ig-like) domain protein essential for SARS-CoV-2 binding, fusion, and entry into host cells.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Synthesis, crystal structure analysis, photophysical, nonlinear optical properties, DFT, and docking studies of (2E,4E)-5-(4-methoxyphenyl)-1-(thiophen-2-yl)penta-2,4-dien-1-one as a potential SARS-CoV-2 inhibitor

  • 期刊论文

  • 发表日期：

    2026年1月6日

查看全文
  • Guddekoppa S. Ananthnag,
  • Sampath Chinnam,
  • S. Raghavendra,
  • Itte Pushpavathi,
  • G. Vinitha,
  • Felcy Jyothi Serrao

摘要

In this study, the synthesis, single-crystal X-ray analysis, photophysical properties, DFT, and docking studies of a chalcone analog (2E,4E)-5-(4-methoxyphenyl)-1-(thiophen-2-yl) penta-2,4-dien-1-one (MPT) are reported. The synthesis of the title compound was achieved by the conventional Claisen–Schmidt reaction. The identity of the title compound was confirmed by spectroscopic techniques, and by X-ray diffraction analysis of single crystals. In the solid state, the molecule exhibits weak π–π interactions. The fluorescence spectrum of the title compound in the solid state shows a broad emission with a λmax at 517 nm and a significant Stokes shift of 142 nm. Using the Z-scan technique the third-order nonlinear optical properties of MPT were explored. The compound displayed a two-photon absorption (β = 2.36 × 10–6 cmW−1), nonlinear refraction (n2 = 2.37 × 10–10 cm2W−1), and a third-order nonlinear susceptibility (χ(3) = 3.84 × 10–8 esu). Theoretical calculations provided insights into structural properties, including the HOMO–LUMO energy gap. Molecular docking studies revealed that the synthesized compound showed the binding affinities of -11.1, -4.9, and -6.6 kcal/mol against the SARS-CoV-2 receptor (PDB ID: DZP). Furthermore, docking studies also suggest that the molecule may inhibit ORF8, a viral immunoglobulin-like (Ig-like) domain protein essential for SARS-CoV-2 binding, fusion, and entry into host cells.