Farag M. A. Altalbawy , Uday Abdul-Reda Hussein , Shelesh krishna saraswat , Lalji Baldaniya , Rekha M.M. , Guntaj J. , Anirudh Gupta , Zahraa Sabah Ghnim , Ali Fawzi Al-Hussainy , Saeb jasim al-shuwaili , Fadhil Faez Sead
{"title":"-关于替莫唑胺抗癌药物在 TM 吸附的 WSe2 纳米载体上的吸附的DFT 研究：药物输送系统的应用","authors":"Farag M. A. Altalbawy , Uday Abdul-Reda Hussein , Shelesh krishna saraswat , Lalji Baldaniya , Rekha M.M. , Guntaj J. , Anirudh Gupta , Zahraa Sabah Ghnim , Ali Fawzi Al-Hussainy , Saeb jasim al-shuwaili , Fadhil Faez Sead","doi":"10.1016/j.comptc.2024.114974","DOIUrl":null,"url":null,"abstract":"<div><div>The interaction of temozolamide anticancer drugs with transition metal (TM) adsorbed WSe<sub>2</sub> nanosheets was examined using the first principles approach. Main electronic and geometric parameters were systematically analyzed to comprehensively evaluate the drug nanocarrier characteristics of the modified WSe<sub>2</sub> systems. Pt, Pd and Ag binding on the surface of WSe<sub>2</sub> leads to the favorable structures for drug sensing process. Our results suggested a stronger interaction between temozolamide anticancer drugs and Pt-adsorbed WSe<sub>2</sub> nanosheets, indicating the prospects for drug delivery systems based on modified WSe<sub>2</sub>. The oxygen atoms of temozolamide drug are found to be more interactive than other atoms when approaching the Pt-adsorbed WSe<sub>2</sub> substrates. The moderate adsorption energy and recovery time reveal the potentials of Pt-adsorbed WSe<sub>2</sub> for proper adsorbing of temozolamide drug. This research aims at giving theoretical insights into the prospective application of TM adsorbed WSe<sub>2</sub> systems as effective nanocarriers for temozolamide drugs.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1243 ","pages":"Article 114974"},"PeriodicalIF":3.0000,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"−DFT study of the adsorption of temozolamide anticancer drugs on the TM-adsorbed WSe2 nanocarriers: Applications to drug delivery systems\",\"authors\":\"Farag M. A. Altalbawy , Uday Abdul-Reda Hussein , Shelesh krishna saraswat , Lalji Baldaniya , Rekha M.M. , Guntaj J. , Anirudh Gupta , Zahraa Sabah Ghnim , Ali Fawzi Al-Hussainy , Saeb jasim al-shuwaili , Fadhil Faez Sead\",\"doi\":\"10.1016/j.comptc.2024.114974\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The interaction of temozolamide anticancer drugs with transition metal (TM) adsorbed WSe<sub>2</sub> nanosheets was examined using the first principles approach. Main electronic and geometric parameters were systematically analyzed to comprehensively evaluate the drug nanocarrier characteristics of the modified WSe<sub>2</sub> systems. Pt, Pd and Ag binding on the surface of WSe<sub>2</sub> leads to the favorable structures for drug sensing process. Our results suggested a stronger interaction between temozolamide anticancer drugs and Pt-adsorbed WSe<sub>2</sub> nanosheets, indicating the prospects for drug delivery systems based on modified WSe<sub>2</sub>. The oxygen atoms of temozolamide drug are found to be more interactive than other atoms when approaching the Pt-adsorbed WSe<sub>2</sub> substrates. The moderate adsorption energy and recovery time reveal the potentials of Pt-adsorbed WSe<sub>2</sub> for proper adsorbing of temozolamide drug. This research aims at giving theoretical insights into the prospective application of TM adsorbed WSe<sub>2</sub> systems as effective nanocarriers for temozolamide drugs.</div></div>\",\"PeriodicalId\":284,\"journal\":{\"name\":\"Computational and Theoretical Chemistry\",\"volume\":\"1243 \",\"pages\":\"Article 114974\"},\"PeriodicalIF\":3.0000,\"publicationDate\":\"2024-11-09\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational and Theoretical Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2210271X24005139\",\"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":"Computational and Theoretical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2210271X24005139","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
−DFT study of the adsorption of temozolamide anticancer drugs on the TM-adsorbed WSe2 nanocarriers: Applications to drug delivery systems
The interaction of temozolamide anticancer drugs with transition metal (TM) adsorbed WSe2 nanosheets was examined using the first principles approach. Main electronic and geometric parameters were systematically analyzed to comprehensively evaluate the drug nanocarrier characteristics of the modified WSe2 systems. Pt, Pd and Ag binding on the surface of WSe2 leads to the favorable structures for drug sensing process. Our results suggested a stronger interaction between temozolamide anticancer drugs and Pt-adsorbed WSe2 nanosheets, indicating the prospects for drug delivery systems based on modified WSe2. The oxygen atoms of temozolamide drug are found to be more interactive than other atoms when approaching the Pt-adsorbed WSe2 substrates. The moderate adsorption energy and recovery time reveal the potentials of Pt-adsorbed WSe2 for proper adsorbing of temozolamide drug. This research aims at giving theoretical insights into the prospective application of TM adsorbed WSe2 systems as effective nanocarriers for temozolamide drugs.
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Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.
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