一些葡萄糖-阿司匹林作为COX抑制剂的硅片研究

Md. Atiquel Islam Chowdhury, Tasnim Rahman Anisa, S. Bhattacharjee, Suman Das
{"title":"一些葡萄糖-阿司匹林作为COX抑制剂的硅片研究","authors":"Md. Atiquel Islam Chowdhury, Tasnim Rahman Anisa, S. Bhattacharjee, Suman Das","doi":"10.33736/jaspe.4065.2022","DOIUrl":null,"url":null,"abstract":"Monosaccharide derived glucose-aspirin (GA) can be prepared by conjugation between glucose and aspirin (ASA). The GA is reported to show higher analgesic and anti-inflammatory properties than ASA itself. In this perspective, six GAs which are composed of β-D-glucopyranose, ASA and acetyl groups are considered for the present investigations. The glucose unit in these GAs possesses regular chair conformation with slightly lower dipole moments. Molecular orbitals indicated a higher HOMO-LUMO gap of the molecules. All GAs showed more prone to electrophilic interactions than aspirin. Overall, glucose-aspirin esters are found to have better non-steroidal anti-inflammatory properties than the original aspirin. These GAs are better inhibitors of cyclooxygenase-2 (COX2, 5f19) compared to cyclooxygenase-1 (COX1, 6y3c) indicating that these GAs are potential drug candidates for COX2 related inflammation. Additionally, aspirinyl group at C-6 or C-3 position of the glucopyranose unit is found more suitable for anti-inflammatory activities as compared to C-4 position.","PeriodicalId":159511,"journal":{"name":"Journal of Applied Science & Process Engineering","volume":"16 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2022-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"In Silico Investigation of Some Glucose-Aspirin as COX Inhibitor\",\"authors\":\"Md. Atiquel Islam Chowdhury, Tasnim Rahman Anisa, S. Bhattacharjee, Suman Das\",\"doi\":\"10.33736/jaspe.4065.2022\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Monosaccharide derived glucose-aspirin (GA) can be prepared by conjugation between glucose and aspirin (ASA). The GA is reported to show higher analgesic and anti-inflammatory properties than ASA itself. In this perspective, six GAs which are composed of β-D-glucopyranose, ASA and acetyl groups are considered for the present investigations. The glucose unit in these GAs possesses regular chair conformation with slightly lower dipole moments. Molecular orbitals indicated a higher HOMO-LUMO gap of the molecules. All GAs showed more prone to electrophilic interactions than aspirin. Overall, glucose-aspirin esters are found to have better non-steroidal anti-inflammatory properties than the original aspirin. These GAs are better inhibitors of cyclooxygenase-2 (COX2, 5f19) compared to cyclooxygenase-1 (COX1, 6y3c) indicating that these GAs are potential drug candidates for COX2 related inflammation. Additionally, aspirinyl group at C-6 or C-3 position of the glucopyranose unit is found more suitable for anti-inflammatory activities as compared to C-4 position.\",\"PeriodicalId\":159511,\"journal\":{\"name\":\"Journal of Applied Science & Process Engineering\",\"volume\":\"16 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2022-04-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Applied Science & Process Engineering\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.33736/jaspe.4065.2022\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Applied Science & Process Engineering","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.33736/jaspe.4065.2022","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0

摘要

单糖衍生葡萄糖-阿司匹林(GA)可由葡萄糖和阿司匹林(ASA)偶联制备。据报道,GA比ASA本身具有更高的镇痛和抗炎特性。从这个角度来看,本研究考虑了六种由β- d -葡萄糖吡喃糖,ASA和乙酰基组成的GAs。这些气体中的葡萄糖单元具有规则的椅子构象,偶极矩略低。分子轨道表明分子的HOMO-LUMO间隙较大。所有的GAs都比阿司匹林更倾向于亲电相互作用。总的来说,葡萄糖-阿司匹林酯被发现比原始阿司匹林具有更好的非甾体抗炎特性。与环氧化酶-1 (COX1, 6y3c)相比,这些GAs是环氧化酶-2 (COX2, 5f19)更好的抑制剂,这表明这些GAs是COX2相关炎症的潜在候选药物。此外,与C-4位置相比,葡萄糖醛基C-6或C-3位置的阿斯匹林基更适合抗炎活性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
In Silico Investigation of Some Glucose-Aspirin as COX Inhibitor
Monosaccharide derived glucose-aspirin (GA) can be prepared by conjugation between glucose and aspirin (ASA). The GA is reported to show higher analgesic and anti-inflammatory properties than ASA itself. In this perspective, six GAs which are composed of β-D-glucopyranose, ASA and acetyl groups are considered for the present investigations. The glucose unit in these GAs possesses regular chair conformation with slightly lower dipole moments. Molecular orbitals indicated a higher HOMO-LUMO gap of the molecules. All GAs showed more prone to electrophilic interactions than aspirin. Overall, glucose-aspirin esters are found to have better non-steroidal anti-inflammatory properties than the original aspirin. These GAs are better inhibitors of cyclooxygenase-2 (COX2, 5f19) compared to cyclooxygenase-1 (COX1, 6y3c) indicating that these GAs are potential drug candidates for COX2 related inflammation. Additionally, aspirinyl group at C-6 or C-3 position of the glucopyranose unit is found more suitable for anti-inflammatory activities as compared to C-4 position.
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
自引率
0.00%
发文量
0
期刊最新文献
Detecting Scaling Potential in Oilfield Waters The Investigation of General Properties of Carbon Fiber (CF) Composites - Preliminary Study Liquid-Liquid Extraction of Itaconic Acid from the Aqueous Phase Using Natural and Chemical Solvents Volumetric Properties of Binary Mixtures of 2-Ethoxyethanol and 2-Butoxyethanol with 1,4-Dioxane An in-silico Evaluation of Some Schiff bases for Their Potency Against SARS-CoV-2 Main Protease, PASS Prediction and ADMET Studies
×
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
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 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 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1