DFT Computation, Spectroscopic, Hirshfeld Surface, Docking and Topological Analysis on 2,2,5-Trimethyl-1,3-Dioxane-5-Carboxylic Acid as Potent Anti-Cancer Agent

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-10-29 DOI:10.1002/qua.27509
J. Senthil kumar, N. Karthik, S. Sumathi, N. Siva Jyothi, S. Saranya, S. Jeyavijayan
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Abstract

The 2,2,5-trimethyl-1,3-dioxane-5-carboxylic acid (TDCA) using both theoretical and experimental methods have been studied. The sample has been subjected to XRD, FTIR, FT-Raman, (C13 and H1) NMR, and UV–vis spectrum analysis. Then, theoretical calculations have been performed at the DFT/B3LYP/6-311++G(d,p) higher based scale. The theoretical and experimental geometrical parameters and frequencies have been compared well. Theoretical and experimental NMR chemical shifts have been determined. Absorption wavelengths of UV–Vis spectrum were experimentally measured and compared with TD-DFT predictions. Detailed explanations have been given for frontier molecular orbitals, low density gradient, distribution of Mulliken charges, molecular electrostatic potential (MEP), RDG, localized orbital location, and electron localized activities. Based on the studied 2D image of the Hirschfield surfaces, H···H (65.6%) and O···H/H···O (33.6%) are found as the controlling interactions. A high binding affinity of −6.5 Kcal/mol has been calculated against 4OAR protein. These theoretical findings of the molecule may be used as an anticancer drug candidate, which helps to explain the structural stability, reactivity and anticancer potential of TDCA. High drug affinity for the TDCA has been detected by in silico ADMET prediction.

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作为强效抗癌剂的 2,2,5-三甲基-1,3-二恶烷-5-羧酸的 DFT 计算、光谱、Hirshfeld 表面、对接和拓扑分析
采用理论和实验方法对 2,2,5-三甲基-1,3-二恶烷-5-羧酸(TDCA)进行了研究。对样品进行了 XRD、FTIR、FT-Raman、(C13 和 H1)NMR 和 UV-vis 光谱分析。然后,在 DFT/B3LYP/6-311++G(d,p) 高等尺度下进行了理论计算。对理论和实验的几何参数和频率进行了很好的比较。还确定了理论和实验核磁共振化学位移。实验测量了紫外可见光谱的吸收波长,并与 TD-DFT 预测进行了比较。对前沿分子轨道、低密度梯度、Mulliken 电荷分布、分子静电势 (MEP)、RDG、局部轨道位置和电子局部活动进行了详细解释。根据赫希菲尔德表面的二维图像研究发现,H--H(65.6%)和O--H/H--O(33.6%)是控制性相互作用。根据计算,该分子与 4OAR 蛋白的结合亲和力高达 -6.5 Kcal/mol。这些分子的理论发现可用作抗癌候选药物,有助于解释 TDCA 的结构稳定性、反应性和抗癌潜力。通过硅学 ADMET 预测,发现了 TDCA 的高药物亲和性。
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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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