烯丙基硫醚在乳腺癌细胞中的稳定性、结合能力和药代动力学特性分析及细胞毒性评价

IF 2 3区 化学 Q3 CHEMISTRY, PHYSICAL
Chitradevi Kaniraja, Azar Zochedh, Kaliraj Chandran, Yoga Soundarya Mohan, Karthick Arumugam, Mohammad Altaf, Yedluri Anil Kumar, Asath Bahadur Sultan, Thandavarayan Kathiresan
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引用次数: 0

摘要

乳腺癌是全球女性中诊断最多的癌症,每年有数百万新病例。AKT-1是PI3K/AKT/mTOR信号通路的重要组成部分,调控多种细胞过程,在乳腺癌的发生发展中起着重要作用。利用密度泛函理论方法对烯丙基硫醚的结构稳定性和反应电位进行了评价,并计算了几何参数。模拟了红外和拉曼频率,并检测了振动波数。通过TD-DFT技术测定了烯丙基硫醚的气相电子能谱,其过渡态为σ→σ*。计算出HOMO和LUMO之间的能量为5.597 eV,证实了烯丙基硫醚具有较好的稳定性。研究了硫化烯丙基的亲电亲核特性、反应区、原子间电荷分布和拓扑性质。烯丙基硫醚的药物相似特性通过药效团研究得到证实,证实了其安全性。对接实验表明,烯丙基硫醚与AKT-1蛋白的结合评分较高(−6.8 kcal/mol)。分子动力学模拟用于评估AKT-1和烯丙基硫化配合物在100 ns内的稳定性。MTT实验显示烯丙基硫醚对T47-D细胞有细胞毒作用。烯丙基硫醚作为乳腺癌治疗的有效性通过计算机和体外技术进行评估,包括对接、MD模拟、MTT试验和ADMET研究,以揭示药物的安全性特征。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Analyzing Stability, Binding Capability and Pharmacokinetic Properties of Allyl Sulfide Combined With Cytotoxic Evaluation in Breast Cancer Cells

Analyzing Stability, Binding Capability and Pharmacokinetic Properties of Allyl Sulfide Combined With Cytotoxic Evaluation in Breast Cancer Cells

Breast cancer is the most diagnosed cancer in women globally, with millions of new cases each year. AKT-1 plays a significant role in the development and progression of breast cancer, as it is a critical part of the PI3K/AKT/mTOR signaling pathway, which regulates several cellular processes. The current work was focused on assessing the structural stability and reactive potential of allyl sulfide using density functional theory method, and geometric parameters were calculated. IR and Raman frequencies were simulated, and the vibrational wavenumbers were examined. The electronic spectroscopy was determined in the gaseous phase through TD-DFT technique, and the transition allotted for allyl sulfide was σ → σ*. The calculated energy between HOMO and LUMO was 5.597 eV, confirming better stability of allyl sulfide. Allyl sulfide's electrophilic and nucleophilic characteristics, reactive zone, charge distribution across atoms, and topological properties were studied. The drug-likeness attributes of allyl sulfide were confirmed through pharmacophore studies, confirming its safety profile. Docking experiments showed that allyl sulfide had a higher binding score with the AKT-1 protein (−6.8 kcal/mol). Molecular dynamics simulation was used to evaluate the stability of the AKT-1 and allyl sulfide complex throughout a 100 ns run. The MTT assay revealed the cytotoxic effect of allyl sulfide in T47-D cells. The effectiveness of allyl sulfide as a breast cancer treatment was assessed using in silico and in vitro techniques, including docking, MD simulation, MTT assay, and the ADMET study to reveal drug safety features.

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来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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