Designed Anticancer Agent from VO(II) Complexes: Spectroscopic Characterization, Structural Optimization, and In Vitro and In Silico Assays towards Breast Cancer,ChemistrySelect

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Designed Anticancer Agent from VO(II) Complexes: Spectroscopic Characterization, Structural Optimization, and In Vitro and In Silico Assays towards Breast Cancer
ChemistrySelect ( IF 1.9 ) Pub Date : 2020-11-27 , DOI: 10.1002/slct.202003721
Abrar A. Bayazeed ₁ , Enas Aljuhani ₁ , Moataz Morad ₁ , Hana M. Abumelha ₂ , Tahani M. Bawazeer ₁ , Zehba A. Al‐Ahmed ₃ , Fawaz Saad ₁ , Abdalla M. Khedr _{1,

4} , Nashwa El‐Metwaly _{1,

5}

Affiliation

New pyrazole derivatives were synthesized and elucidated by available techniques to indicate their chemical formula. Then such derivatives were used to prepare new VO(II) complexes, based on their known biological history. Also, these complexes were fully analyzed analytical and spectral techniques to estimate their formulae. Accordingly, both of 1 : 2 and 1 : 1 molar ratios (M : L) were obtained. IR spectral data, represent basically neutral bidentate mode of bonding for the ligands towards VO(II) ion. Consequently, electronic transition (UV‐Vis) and paramagnetic resonance (EPR) spectra reveal parameters lead to establish structural forms which appeared as square‐pyramidal or octahedral configuration. X‐ray diffraction patterns (XRD) exhibited excellent crystallinity with nanometer particle sizes of solid complexes. Advanced conformational programs (Gaussian 09 & HyperChem 8.1) were used for geometry optimization and calculating essential indexes to assess some physical properties. A distinguish simulation was obtained to know behavior of complexes towards two breast‐cancer cell proteins (5nwh & 5nqr) that responsible for tumor growth. Moreover, in‐vitro assay, represents influential toxicity of new complexes against breast cancer cell, which superior doxorubicin itself. High compatibility between in‐vitro and in‐silico outcomes, gives credibility and confidence of results which appeared promising.

中文翻译：

从VO（II）配合物设计的抗癌剂：光谱表征，结构优化，以及针对乳腺癌的体外和计算机分析。

合成并通过现有技术阐明了新的吡唑衍生物，以表明其化学式。然后根据已知的生物学历史，将这些衍生物用于制备新的VO（II）配合物。同样，这些配合物也经过了分析和光谱技术的全面分析，以估算其配方。因此，获得了1∶2和1∶1的摩尔比（M∶L）。红外光谱数据代表配体与VO（II）离子基本键合的中性二齿模式。因此，电子跃迁（UV-Vis）和顺磁共振（EPR）光谱揭示了参数导致建立结构形式，这些结构形式显示为方锥或八面体构型。X射线衍射图谱（XRD）表现出出色的结晶度，并且具有固态配合物的纳米粒度。先进的构象程序（Gaussian 09和HyperChem 8.1）用于几何优化和计算基本指数以评估某些物理性质。获得了一个不同的模拟，以了解复合物对两种导致肿瘤生长的乳腺癌细胞蛋白质（5nwh和5nqr）的行为。此外，体外测定法代表了新复合物对乳腺癌细胞的影响毒性，这种作用优于阿霉素本身。体外和计算机内结果之间的高度兼容性，使看起来很有希望的结果具有可信度和可信度。

更新日期：2020-11-27

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