Pharmacoinformatics and quantum chemicals-based analysis of aromatic molecule decanal as a potent drug against breast cancer

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-07-31 DOI:10.1002/qua.27451
Karthick Arumugam, Kaliraj Chandran, Azar Zochedh, Sabah Ansar, Asath Bahadur Sultan, Yedluri Anil Kumar, Thandavarayan Kathiresan
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Abstract

This study's primary goal is to perform density functional theory and molecular docking simulation to determine decanal's structural stability and biological activity against proteins allied to breast cancer in order to validate its anti-cancer potential. Initially, the drug-likeness features of decanal was predicted and the outcomes confirmed that it is non-toxic and follows Lipinski's rule. Through basis set 6-311++G (d, p), the structural optimization was performed and molecular geometry was investigated. The FT-IR and UV–Visible spectroscopic analysis was theoretically performed and validated via experimental analysis. The reactive surface of decanal was further investigated using a calculated molecular electrostatic potential surface. The molecular structural stability and bio-reactivity of decanal was determined by using the HOMO-LUMO energies and energy gap calculated is 6.215 eV. The charge distribution among the atoms of decanal was ascertained through the analysis of Mulliken and natural population distribution. To look at the decanal molecule's topological properties, electron localization function and localized orbital locator were used. The decanal's weak interactions were investigated via reduced density gradient assessment. The docking evaluation was performed against the proteins involved in breast cancer and the highest binding ability was calculated against the protein Bcl-2 with the score of −6.5 kcal/mol. These theoretical findings will pave a way to understand the decanal's structural stability, reactivity and breast cancer inhibitory property and can be used as a drug candidate against tumor after in vitro and clinical evaluation.

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基于药物信息学和量子化学的芳香分子癸醛作为乳腺癌特效药的分析
本研究的主要目的是通过密度泛函理论和分子对接模拟来确定癸醛的结构稳定性和针对乳腺癌相关蛋白的生物活性,从而验证其抗癌潜力。首先,对癸醛的药物相似性特征进行了预测,结果证实癸醛是无毒的,并且遵循利宾斯基规则。通过基集 6-311++G (d,p),进行了结构优化和分子几何研究。对其进行了傅立叶变换红外光谱和紫外可见光谱分析,并通过实验分析进行了验证。通过计算分子静电位面,进一步研究了癸醛的反应表面。利用 HOMO-LUMO 能量确定了癸醛的分子结构稳定性和生物活性,计算得出的能隙为 6.215 eV。通过分析 Mulliken 和自然种群分布,确定了癸醛原子间的电荷分布。为了研究癸醛分子的拓扑特性,使用了电子定位函数和定位轨道定位器。通过还原密度梯度评估研究了癸醛的弱相互作用。针对乳腺癌相关蛋白进行了对接评估,计算得出与 Bcl-2 蛋白的结合能力最高,得分为 -6.5 kcal/mol。这些理论发现将为了解癸醛的结构稳定性、反应性和乳腺癌抑制特性铺平道路,经过体外和临床评估后,癸醛可用作抗肿瘤候选药物。
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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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