发现潜在的 1,2,4-三唑衍生物作为乳腺癌芳香化酶抑制剂:药效学建模、虚拟筛选、对接、ADMET 和 MD 模拟

IF 1.9 4区 化学 Q4 CHEMISTRY, PHYSICAL
Chandni Pathak, Balaji Wamanrao Matore, Jagadish Singh, Partha Pratim Roy, Uma D. Kabra
{"title":"发现潜在的 1,2,4-三唑衍生物作为乳腺癌芳香化酶抑制剂:药效学建模、虚拟筛选、对接、ADMET 和 MD 模拟","authors":"Chandni Pathak, Balaji Wamanrao Matore, Jagadish Singh, Partha Pratim Roy, Uma D. Kabra","doi":"10.1080/08927022.2024.2390950","DOIUrl":null,"url":null,"abstract":"Hormone receptor (HR)-positive breast cancer represents tumours that express estrogen and/or progesterone enzymes, which play a crucial role in the growth and proliferation of breast cancer cells. ...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"10 1","pages":""},"PeriodicalIF":1.9000,"publicationDate":"2024-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Discovery of potential 1,2,4-triazole derivatives as aromatase inhibitors for breast cancer: pharmacophore modelling, virtual screening, docking, ADMET and MD simulation\",\"authors\":\"Chandni Pathak, Balaji Wamanrao Matore, Jagadish Singh, Partha Pratim Roy, Uma D. Kabra\",\"doi\":\"10.1080/08927022.2024.2390950\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Hormone receptor (HR)-positive breast cancer represents tumours that express estrogen and/or progesterone enzymes, which play a crucial role in the growth and proliferation of breast cancer cells. ...\",\"PeriodicalId\":18863,\"journal\":{\"name\":\"Molecular Simulation\",\"volume\":\"10 1\",\"pages\":\"\"},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2024-08-21\",\"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/10.1080/08927022.2024.2390950\",\"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/10.1080/08927022.2024.2390950","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0

摘要

激素受体(HR)阳性乳腺癌是指表达雌激素和/或孕激素酶的肿瘤,这些酶在乳腺癌细胞的生长和增殖过程中起着至关重要的作用。...
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Discovery of potential 1,2,4-triazole derivatives as aromatase inhibitors for breast cancer: pharmacophore modelling, virtual screening, docking, ADMET and MD simulation
Hormone receptor (HR)-positive breast cancer represents tumours that express estrogen and/or progesterone enzymes, which play a crucial role in the growth and proliferation of breast cancer cells. ...
求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Molecular Simulation
Molecular Simulation 化学-物理:原子、分子和化学物理
CiteScore
3.80
自引率
9.50%
发文量
128
审稿时长
3.1 months
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.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信