{"title":"合成抗氧化剂对皮肤病潜在影响的硅学预测","authors":"O. Y. Baliuk, E.M. Vazhnichaya","doi":"10.31718/2077-1096.24.2.108","DOIUrl":null,"url":null,"abstract":"Nowadays, in silico prediction has become standard in the development of new drugs. Computer screening of known drugs provides an efficient approach to repurposing these agents for new indications. This sparked our interest in conducting an in silico analysis of ethylmethylhydroxypyridine succinate (EMHPS) for pharmacological effects potentially useful in dermatology. \nThe aim of this study is to perform an in silico search for the effects of the synthetic antioxidant EMHPS that are potentially useful for the treatment of skin diseases. \nRetrospective computer prediction of the EMGPS structure was performed using the Drug2ways methodical approach and the PASS (Prediction of Activity Spectra for Substances) program online. \nThe EMHPS molecule consists of two active fragments, which were analyzed separately. In the structure of 2-ethyl-6-methyl-3-hydroxypyridine, 125 types of activity were predicted, while in succinate - 734 types of activity. From the array of prognostic data, effects that may be relevant for the treatment of skin diseases were extracted. These include anti-seborrheic, anti-alopecia, anti-eczema, anti-pruritic, and anti-infectious effects, as well as photosensitizing action and lack of skin irritation. According to the forecast, these effects may be due to the influence of the components of the EMHPS molecule on membranes, antioxidant protection, the state of connective tissue, enzymes, and signaling pathways involved in the development of inflammation, as well as on the pathogenicity factors of microorganisms. \nTherefore, in silico screening of new types of activity in EMHPS allowed us to predict some effects useful in the treatment of dermatological pathology. Undoubtedly, the results of the forecast must be verified by practice, but they allow us to create a working hypothesis and approach the planning of experiments more rationally, which corresponds to modern trends in pharmacology.","PeriodicalId":24028,"journal":{"name":"Актуальні проблеми сучасної медицини: Вісник Української медичної стоматологічної академії","volume":"3 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2024-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"IN SILICO PREDICTION OF POTENTIAL DERMATOLOGICAL EFFECTS OF A SYNTHETIC ANTIOXIDANT\",\"authors\":\"O. Y. Baliuk, E.M. Vazhnichaya\",\"doi\":\"10.31718/2077-1096.24.2.108\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Nowadays, in silico prediction has become standard in the development of new drugs. Computer screening of known drugs provides an efficient approach to repurposing these agents for new indications. This sparked our interest in conducting an in silico analysis of ethylmethylhydroxypyridine succinate (EMHPS) for pharmacological effects potentially useful in dermatology. \\nThe aim of this study is to perform an in silico search for the effects of the synthetic antioxidant EMHPS that are potentially useful for the treatment of skin diseases. \\nRetrospective computer prediction of the EMGPS structure was performed using the Drug2ways methodical approach and the PASS (Prediction of Activity Spectra for Substances) program online. \\nThe EMHPS molecule consists of two active fragments, which were analyzed separately. In the structure of 2-ethyl-6-methyl-3-hydroxypyridine, 125 types of activity were predicted, while in succinate - 734 types of activity. From the array of prognostic data, effects that may be relevant for the treatment of skin diseases were extracted. These include anti-seborrheic, anti-alopecia, anti-eczema, anti-pruritic, and anti-infectious effects, as well as photosensitizing action and lack of skin irritation. According to the forecast, these effects may be due to the influence of the components of the EMHPS molecule on membranes, antioxidant protection, the state of connective tissue, enzymes, and signaling pathways involved in the development of inflammation, as well as on the pathogenicity factors of microorganisms. \\nTherefore, in silico screening of new types of activity in EMHPS allowed us to predict some effects useful in the treatment of dermatological pathology. Undoubtedly, the results of the forecast must be verified by practice, but they allow us to create a working hypothesis and approach the planning of experiments more rationally, which corresponds to modern trends in pharmacology.\",\"PeriodicalId\":24028,\"journal\":{\"name\":\"Актуальні проблеми сучасної медицини: Вісник Української медичної стоматологічної академії\",\"volume\":\"3 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-05-20\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Актуальні проблеми сучасної медицини: Вісник Української медичної стоматологічної академії\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.31718/2077-1096.24.2.108\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Актуальні проблеми сучасної медицини: Вісник Української медичної стоматологічної академії","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.31718/2077-1096.24.2.108","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

如今,硅学预测已成为新药开发的标准。对已知药物进行计算机筛选为将这些药物重新用于新的适应症提供了一种有效的方法。这激发了我们对琥珀酸乙基甲基羟基吡啶(EMHPS)的潜在皮肤病药理作用进行硅学分析的兴趣。本研究的目的是对合成抗氧化剂 EMHPS 可能用于治疗皮肤病的作用进行硅学搜索。使用 Drug2ways 方法和 PASS(物质活性光谱预测)在线程序对 EMGPS 结构进行了回顾性计算机预测。EMHPS 分子由两个活性片段组成,分别进行了分析。在 2-乙基-6-甲基-3-羟基吡啶结构中,预测出 125 种活性,而在琥珀酸结构中,预测出 734 种活性。从一系列预后数据中,提取出了可能与治疗皮肤病有关的作用。其中包括抗脂溢性、抗脱发、抗湿疹、抗瘙痒和抗感染作用,以及光敏作用和无皮肤刺激性。根据预测,这些作用可能是由于 EMHPS 分子中的成分对膜、抗氧化保护、结缔组织状态、酶、参与炎症发展的信号通路以及微生物致病因子的影响。因此,通过对 EMHPS 中新型活性的硅学筛选,我们可以预测一些对皮肤病治疗有用的效果。毫无疑问,预测的结果必须通过实践来验证,但它们使我们能够建立一个工作假设,并更合理地规划实验,这符合现代药理学的发展趋势。
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 PREDICTION OF POTENTIAL DERMATOLOGICAL EFFECTS OF A SYNTHETIC ANTIOXIDANT
Nowadays, in silico prediction has become standard in the development of new drugs. Computer screening of known drugs provides an efficient approach to repurposing these agents for new indications. This sparked our interest in conducting an in silico analysis of ethylmethylhydroxypyridine succinate (EMHPS) for pharmacological effects potentially useful in dermatology. The aim of this study is to perform an in silico search for the effects of the synthetic antioxidant EMHPS that are potentially useful for the treatment of skin diseases. Retrospective computer prediction of the EMGPS structure was performed using the Drug2ways methodical approach and the PASS (Prediction of Activity Spectra for Substances) program online. The EMHPS molecule consists of two active fragments, which were analyzed separately. In the structure of 2-ethyl-6-methyl-3-hydroxypyridine, 125 types of activity were predicted, while in succinate - 734 types of activity. From the array of prognostic data, effects that may be relevant for the treatment of skin diseases were extracted. These include anti-seborrheic, anti-alopecia, anti-eczema, anti-pruritic, and anti-infectious effects, as well as photosensitizing action and lack of skin irritation. According to the forecast, these effects may be due to the influence of the components of the EMHPS molecule on membranes, antioxidant protection, the state of connective tissue, enzymes, and signaling pathways involved in the development of inflammation, as well as on the pathogenicity factors of microorganisms. Therefore, in silico screening of new types of activity in EMHPS allowed us to predict some effects useful in the treatment of dermatological pathology. Undoubtedly, the results of the forecast must be verified by practice, but they allow us to create a working hypothesis and approach the planning of experiments more rationally, which corresponds to modern trends in pharmacology.
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
MYCOLOGICAL ANALYSIS OF CYSTIC CONTENT IN PATIENTS WITH POLYMICROCYSTIC CHANGES OF THE MAXILLARY SINUS MUCOSA DIFFERENTIAL DIAGNOSIS OF TUBERCULOSIS AND NON-SPECIFIC PULMONARY INFILTRATS (Lecture) IMPROVEMENT OF CAPILLAROSCOPY METHOD FOR STUDYING HUMAN MICROCIRCULATION INDICATORS OF QUANTITATIVE AND QUALITATIVE COMPOSITION OF THE GUT COMMENSAL MICROBIOTA AS BIOMARKERS OF HOMEOSTASIS DYNAMIC CHANGES IN HISTOLOGICAL AND MORPHOMETRIC INDICATORS OF THE LUNGS IN SEXUALLY IMMATURE RATS DURING SIMULATION OF PARTIAL TRACHEAL STENOSIS
×
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