Structure-property relationship of two gamma-lactam derivatives: Hirshfeld surface analysis, DFT, and molecular dynamics simulations

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2024-10-24 DOI:10.1016/j.cplett.2024.141725

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":"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 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.</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}

引用次数: 0

Abstract

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.

Abstract Image

查看原文本刊更多论文

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

通过单晶 X 射线衍射和计算研究，考察了 2a 和 2b 的完整结构和非共价相互作用。Hirshfeld 表面分析表明，2a 和 2b 的非共价相互作用的相对贡献存在差异。指纹图谱显示了 2a 和 2b 中 H...H 接触的主要作用。使用隐式溶解模型的密度泛函理论发现，2a 和 2b 的前沿分子轨道能隙分别为 4.624 eV 和 4.264 eV。对接研究预测 2a 和 2b 具有针对人类拓扑异构酶 II Alpha 的合适结构，这一点通过 MM/GBSA 和 MDSs 研究得到了进一步验证。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

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.