J. Senthil kumar, N. Karthik, S. Sumathi, N. Siva Jyothi, S. Saranya, S. Jeyavijayan
{"title":"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","authors":"J. Senthil kumar, N. Karthik, S. Sumathi, N. Siva Jyothi, S. Saranya, S. Jeyavijayan","doi":"10.1002/qua.27509","DOIUrl":null,"url":null,"abstract":"<div>\n \n <p>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, (C<sup>13</sup> and H<sup>1</sup>) 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.</p>\n </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 21","pages":""},"PeriodicalIF":2.3000,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"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\",\"authors\":\"J. Senthil kumar, N. Karthik, S. Sumathi, N. Siva Jyothi, S. Saranya, S. Jeyavijayan\",\"doi\":\"10.1002/qua.27509\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div>\\n \\n <p>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, (C<sup>13</sup> and H<sup>1</sup>) 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.</p>\\n </div>\",\"PeriodicalId\":182,\"journal\":{\"name\":\"International Journal of Quantum Chemistry\",\"volume\":\"124 21\",\"pages\":\"\"},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2024-10-29\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Journal of Quantum Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/qua.27509\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Quantum Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/qua.27509","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
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
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.
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.