基于本齐米达配体的Cu (II) 复合物:合成,表征,DFT,分子对接和生物活性研究
Muhamad Azwan Hamali1, Miah Roney2,3, Amit Dubey4
1Faculty of Applied Sciences, Universiti Teknologi MARA, Shah Alam, Selangor, 40450, Malaysia.
Future medicinal chemistry
|November 12, 2024
概括
新的铜复合体对A549肺癌细胞具有显著的细胞毒性. 这些化合物使用计算方法和体外测试进行评估,显示出作为新型肺癌治疗药物的潜力.
科学领域:
- 无机化学 无机化学
- 药用化学 医学化学
- 计算化学的计算化学
背景情况:
- 肺癌仍然是全球癌症死亡的主要原因之一.
- 越来越多的抗治疗性需要开发新的抗癌药物.
- 金属复合物为新的治疗策略提供了一个有希望的途径.
研究的目的:
- 设计和合成用于肺癌治疗的新型铜 (II) 复合物.
- 为了评估这些复杂物对A549肺癌细胞的体外细胞毒性.
- 研究复合物的计算特性和分子相互作用.
主要方法:
- 合成2 - 氨基甲基胺和甲衍生物基联体及其Cu (II) 复合物.
- 密度函数理论 (DFT) 计算用于反应性评估.
- 分子对接模拟以预测与MMP-9蛋白的相互作用.
- 用于对A549细胞进行体外细胞毒性评估的MTT试验.
主要成果:
- 效率高的合成连接物和 1:1 Cu (II) 复合物.
- 这两种Cu(II) 复合物对A549肺癌细胞表现出显著的细胞毒性,超过了它们的母联体.
- 由于HOMO-LUMO带间距较小,DFT计算表明反应性很高.
- 分子对接揭示了与MMP-9蛋白质的有利结合能量和相互作用.
结论:
- 合成的Cu (II) 复合物在体外对A549肺癌细胞表现出有前途的抗增殖活性.
- 复杂的Cu (L1Br) 作为未来肺癌药物开发的潜在候选人特别有前途.
- 计算研究与体外实验发现有很好的相关性,支持作用机制.
更多相关视频
19:58Palladium N-Heterocyclic Carbene Complexes: Synthesis from Benzimidazolium Salts and Catalytic Activity in Carbon-carbon Bond-forming Reactions
Published on: July 30, 2017
9.6K
04:51Author Spotlight: Functionalizing Metal-Organic Frameworks: Advancements, Challenges, and the Power of Post-Synthetic Ligand Exchange
Published on: June 23, 2023
2.8K
相关概念视频
02:42Valence Bond Theory
8.5K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
8.5K
02:52Stereoisomerism
11.8K
Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula.
Transition metal complexes often exist as geometric isomers, in which the same atoms are connected through the same types of bonds but with differences in their orientation in space. Coordination complexes with two different ligands in the cis and trans positions from a ligand of interest form isomers. For example, the octahedral [Co(NH3)4Cl2]+ ion has two isomers (Figure 1) In the cis...
Isomers are different chemical species that have the same chemical formula.
Transition metal complexes often exist as geometric isomers, in which the same atoms are connected through the same types of bonds but with differences in their orientation in space. Coordination complexes with two different ligands in the cis and trans positions from a ligand of interest form isomers. For example, the octahedral [Co(NH3)4Cl2]+ ion has two isomers (Figure 1) In the cis...
11.8K
00:43Complexometric Titration: Ligands
916
Different monodentate and polydentate ligands are used as complexing agents in complexometric titration reactions. The formation of complexes by mono- and bidentate ligands involves two or more intermediate steps, limiting their use as complexing agents. In comparison, polydentate ligands can form complexes with metal ions in a single-step process, facilitating sharper end points. This means polydentate ligands, such as amino carboxylic acid derivatives, are most commonly employed in...
916
02:34Structural Isomerism
19.1K
Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly, SCN− can...
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly, SCN− can...
19.1K
01:07Structure of Benzene: Kekulé Model
8.6K
In 1865, August Kekule suggested the structure of benzene according to the structural theory of organic chemistry based on the three assertions—formula of benzene is C6H6, all the hydrogens of benzene are equivalent, and each carbon must have four bonds due to its tetravalency.
He proposed that benzene has a cyclic structure of six carbon atoms attached to one hydrogen atom each, with three alternating pi bonds.
He proposed that benzene has a cyclic structure of six carbon atoms attached to one hydrogen atom each, with three alternating pi bonds.
8.6K
01:18Structure of Benzene: Molecular Orbital Model
8.9K
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).
8.9K