Fan Xue , Habbanakuppe D Preetham , Rameshwari Verma , Chandra , T.N. Lohith , Sahana Raju , Divakara S. , Mohd Sajid Ali , Hamad A. Al-Lohedan , Harsha Ramakrishna , Kothanahally S. Sharath Kumar , Vivek Hamse Kameshwar
{"title":"两种γ-内酰胺衍生物的结构-性质关系：赫斯菲尔德表面分析、DFT 和分子动力学模拟","authors":"Fan Xue , Habbanakuppe D Preetham , Rameshwari Verma , Chandra , T.N. Lohith , Sahana Raju , Divakara S. , Mohd Sajid Ali , Hamad A. Al-Lohedan , Harsha Ramakrishna , Kothanahally S. Sharath Kumar , Vivek Hamse Kameshwar","doi":"10.1016/j.cplett.2024.141725","DOIUrl":null,"url":null,"abstract":"<div><div>Complete structural and non-covalent interactions of <strong>2a</strong> and <strong>2b</strong> are examined by single crystal X-ray diffraction and computational studies. Hirshfeld surface analysis showed differences in the relative contribution of non-covalent interactions of <strong>2a</strong> and <strong>2b</strong>. Fingerprint plots recognize the major contribution of H<sup>…</sup>H contacts in <strong>2a</strong> and <strong>2b</strong>. Density functional theory using implicit solvation models, the energy gap of the frontier molecular orbitals found to be 4.624 eV in <strong>2a</strong> and 4.264 eV in <strong>2b</strong>. Docking studies predicted that <strong>2a</strong> and <strong>2b</strong> have suitable structures to target Human Topoisomerase II Alpha, which was further validated using MM/GBSA and MDSs studies.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141725"},"PeriodicalIF":2.8000,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Structure-property relationship of two gamma-lactam derivatives: Hirshfeld surface analysis, DFT, and molecular dynamics simulations\",\"authors\":\"Fan Xue , Habbanakuppe D Preetham , Rameshwari Verma , Chandra , T.N. Lohith , Sahana Raju , Divakara S. , Mohd Sajid Ali , Hamad A. Al-Lohedan , Harsha Ramakrishna , Kothanahally S. Sharath Kumar , Vivek Hamse Kameshwar\",\"doi\":\"10.1016/j.cplett.2024.141725\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Complete structural and non-covalent interactions of <strong>2a</strong> and <strong>2b</strong> are examined by single crystal X-ray diffraction and computational studies. Hirshfeld surface analysis showed differences in the relative contribution of non-covalent interactions of <strong>2a</strong> and <strong>2b</strong>. Fingerprint plots recognize the major contribution of H<sup>…</sup>H contacts in <strong>2a</strong> and <strong>2b</strong>. Density functional theory using implicit solvation models, the energy gap of the frontier molecular orbitals found to be 4.624 eV in <strong>2a</strong> and 4.264 eV in <strong>2b</strong>. Docking studies predicted that <strong>2a</strong> and <strong>2b</strong> have suitable structures to target Human Topoisomerase II Alpha, which was further validated using MM/GBSA and MDSs studies.</div></div>\",\"PeriodicalId\":273,\"journal\":{\"name\":\"Chemical Physics Letters\",\"volume\":\"857 \",\"pages\":\"Article 141725\"},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2024-10-24\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemical Physics Letters\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0009261424006675\",\"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":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009261424006675","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Structure-property relationship of two gamma-lactam derivatives: Hirshfeld surface analysis, DFT, and molecular dynamics simulations
Complete structural and non-covalent interactions of 2a and 2b are examined by single crystal X-ray diffraction and computational studies. Hirshfeld surface analysis showed differences in the relative contribution of non-covalent interactions of 2a and 2b. Fingerprint plots recognize the major contribution of H…H contacts in 2a and 2b. Density functional theory using implicit solvation models, the energy gap of the frontier molecular orbitals found to be 4.624 eV in 2a and 4.264 eV in 2b. Docking studies predicted that 2a and 2b have suitable structures to target Human Topoisomerase II Alpha, which was further validated using MM/GBSA and MDSs studies.
期刊介绍：
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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