晶体结构,希尔什菲尔德表面分析,DFT和眼对接研究4'-(-氧) -[1,1'-二-]-3-碳酸-氧基酸
M Harish Kumar1, M Vinduvahini2, H T Srinivasa3
1Department of Physics Yuvaraja's College University of Mysore,Mysore 570005 Karnataka India.
概括
这项研究详细介绍了一种新型化合物的晶体结构和分子相互作用,揭示了其作为SARS-CoV-2的Omicron变体的抑制剂的潜力,其结合亲和力为-7.6 kcal mol-1.1.
科学领域:
- 晶体学 晶体学是指结晶学.
- 计算化学计算化学
- 药物发现 药物发现 药物发现
背景情况:
- 了解分子相互作用对于设计新的治疗剂至关重要.
- 晶体结构分析提供了对分子间力量和包装的洞察.
- 计算方法有助于预测分子特性和生物活动.
研究的目的:
- 为了阐明C20H16O3化合物的晶体结构和分子间相互作用.
- 通过计算优化分子结构并分析电子属性.
- 评估该化合物作为抗SARS-CoV-2 Omicron变异的抑制剂的潜力.
主要方法:
- 用X射线衍射来确定晶体结构.
- 密度函数理论 (DFT) 用于分子优化和电子结构计算.
- 希尔什菲尔德表面分析和分子间相互作用的能量框架计算.
- 针对SARS-CoV-2 Omicron变异的分子对接研究.
主要成果:
- 观察到分子内C-HO气键和O-HO气键形成反向二元体.
- DFT优化与实验数据有很好的一致性.
- 希尔什菲尔德分析表明HH,HC和HO相互作用主导着晶体包装.
- 分子对接揭示了与SARS-CoV-2 Omicron变种受体的 -7.6 kcal mol-1 的结合亲和力.
结论:
- 该化合物表现出显著的分子间相互作用,影响其晶体包装.
- 计算研究支持实验发现和电子特性.
- 该化合物显示出作为抗SARS-CoV-2 Omicron的抗病毒剂的发展潜力.
相关概念视频
01:28Structures of Carboxylic Acid Derivatives
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Structure of Carboxylic Acid Derivatives
Carboxylic acid derivatives contain an acyl group attached to a heteroatom such as chlorine, oxygen, or nitrogen. The carbonyl carbon and oxygen are both sp2-hybridized with an unhybridized p orbital.
The three sp2 orbitals of the carbonyl carbon form three σ bonds, one each with the carbonyl oxygen, the α carbon, and the heteroatom, whereas the other two sp2 orbitals of the carbonyl oxygen are occupied by the lone pairs. Further, the...
Carboxylic acid derivatives contain an acyl group attached to a heteroatom such as chlorine, oxygen, or nitrogen. The carbonyl carbon and oxygen are both sp2-hybridized with an unhybridized p orbital.
The three sp2 orbitals of the carbonyl carbon form three σ bonds, one each with the carbonyl oxygen, the α carbon, and the heteroatom, whereas the other two sp2 orbitals of the carbonyl oxygen are occupied by the lone pairs. Further, the...
2.3K
02:58Crystal Field Theory - Octahedral Complexes
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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
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01:26Spectroscopy of Carboxylic Acid Derivatives
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Infrared spectroscopy is primarily used to determine the types of bonds and functional groups. In carboxylic acid derivatives, a typical carbonyl bond absorption is observed around 1650–1850 cm−1. For esters, the absorption is recorded at around 1740 cm−1, while acid halides show the absorption at about 1800 cm−1. Another acid derivative, the acid anhydrides, exhibit two carbonyl absorption around 1760 cm−1 and 1820 cm−1, arising from the symmetrical and...
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01:18Structure of Benzene: Molecular Orbital Model
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According to the molecular orbital (MO) model, benzene has a planar structure with a regular hexagon of six sp2 hybridized carbons. As shown in Figure 1, each carbon is bonded to three other atoms with C–C–C and H–C–C bond angles of 120°. The C–H bond length is 109 pm, and the C–C bond length is 139 pm which is midway between the single bond length of sp3 hybridized carbons (154 pm) and sp2 hybridized carbons (133 pm).
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02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
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Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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01:18Aromatic Hydrocarbon Anions: Structural Overview
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Neutral hydrocarbons like cyclopentadiene with an odd number of carbon atoms and one intervening CH2 group in the ring are not aromatic. Cyclopentadiene with 4 π electrons does not satisfy the 4n + 2 π electron rule. Additionally, the intervening CH2 group is sp3 hybridized and lacks a vacant p orbital, thereby interrupting the overlap of p orbitals in a continuous manner and preventing the delocalization of π electrons throughout the ring.
Due to the absence of continuous...
Due to the absence of continuous...
2.6K