{"title":"DNA - 1,8-萘酰亚胺相互作用的原子和分子水平表征","authors":"R. Radhika, R. Shankar","doi":"10.1080/08927022.2023.2249122","DOIUrl":null,"url":null,"abstract":"ABSTRACT The present work reports the physicochemical interaction between DNA and 1,8-napthalimide drugs to enlighten the field of drug discovery. Molecular dynamic studies of 1,8-napthalimide interacted DNA revealed distortions and destabilisation of the DNA. Among the drugs (Amonafide Azonafide and NNM-25), NNM-25 is found to have a strong interaction with DNA in gas and water phases by using the ONIOM method by investigating deformation and interaction energies. The reason for the higher interaction energy is attributed to the higher deformation of DNA during the interaction with NNM-25. Furthermore, the complex is investigated by the quantum chemical method to find the detailed observation of the direct Interaction of the 1,8-napthalimides with the DNA base pairs. NBO analysis is done to understand the charge transfer mechanism of 1,8-napthalimides’ interacted DNA and also it is observed that highly stabilised complexes are found to have the highest interaction energies. The density functional theory is used to calculate the chemical reactivity and site selectivity of the molecular system to explore the results that may call for further experimental studies.","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"49 1","pages":"1542 - 1551"},"PeriodicalIF":1.9000,"publicationDate":"2023-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Atomistic and molecular level portrayal of DNA – 1,8-napthalimide interaction\",\"authors\":\"R. Radhika, R. Shankar\",\"doi\":\"10.1080/08927022.2023.2249122\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"ABSTRACT The present work reports the physicochemical interaction between DNA and 1,8-napthalimide drugs to enlighten the field of drug discovery. Molecular dynamic studies of 1,8-napthalimide interacted DNA revealed distortions and destabilisation of the DNA. Among the drugs (Amonafide Azonafide and NNM-25), NNM-25 is found to have a strong interaction with DNA in gas and water phases by using the ONIOM method by investigating deformation and interaction energies. The reason for the higher interaction energy is attributed to the higher deformation of DNA during the interaction with NNM-25. Furthermore, the complex is investigated by the quantum chemical method to find the detailed observation of the direct Interaction of the 1,8-napthalimides with the DNA base pairs. NBO analysis is done to understand the charge transfer mechanism of 1,8-napthalimides’ interacted DNA and also it is observed that highly stabilised complexes are found to have the highest interaction energies. The density functional theory is used to calculate the chemical reactivity and site selectivity of the molecular system to explore the results that may call for further experimental studies.\",\"PeriodicalId\":18863,\"journal\":{\"name\":\"Molecular Simulation\",\"volume\":\"49 1\",\"pages\":\"1542 - 1551\"},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2023-09-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Molecular Simulation\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1080/08927022.2023.2249122\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Molecular Simulation","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1080/08927022.2023.2249122","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Atomistic and molecular level portrayal of DNA – 1,8-napthalimide interaction
ABSTRACT The present work reports the physicochemical interaction between DNA and 1,8-napthalimide drugs to enlighten the field of drug discovery. Molecular dynamic studies of 1,8-napthalimide interacted DNA revealed distortions and destabilisation of the DNA. Among the drugs (Amonafide Azonafide and NNM-25), NNM-25 is found to have a strong interaction with DNA in gas and water phases by using the ONIOM method by investigating deformation and interaction energies. The reason for the higher interaction energy is attributed to the higher deformation of DNA during the interaction with NNM-25. Furthermore, the complex is investigated by the quantum chemical method to find the detailed observation of the direct Interaction of the 1,8-napthalimides with the DNA base pairs. NBO analysis is done to understand the charge transfer mechanism of 1,8-napthalimides’ interacted DNA and also it is observed that highly stabilised complexes are found to have the highest interaction energies. The density functional theory is used to calculate the chemical reactivity and site selectivity of the molecular system to explore the results that may call for further experimental studies.
期刊介绍：
Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation.
Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and physics.
The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged.
Molecular Simulation is of interest to all researchers using or developing simulation methods based on statistical mechanics/quantum mechanics. This includes molecular dynamics (MD, AIMD), Monte Carlo, ab initio methods related to simulation, multiscale and coarse graining methods.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
