Software toolkits for in silico screening of polymer excipients in drug formulations
用于药物配方中聚合物赋形剂计算机筛选的软件工具包
基本信息
- 批准号:2879915
- 负责人:
- 金额:--
- 依托单位:
- 依托单位国家:英国
- 项目类别:Studentship
- 财政年份:2023
- 资助国家:英国
- 起止时间:2023 至 无数据
- 项目状态:未结题
- 来源:
- 关键词:
项目摘要
Pharmaceutical formulation is a key step of the drug development process where the active pharmaceutical ingredient (API) is mixed with non-drug components (excipients) which degrade in the body, usually as a function of time or pH, releasing the API in the target tissue.Biocompatible polymers like cellulose derivatives or glycols are common excipients in tablet formulations. Polymer degradation, crystallinity and mechanical properties can be easily tuned by changing their molecular weight or by chemical functionalisation. These features in turn affect product shelf life, drug release time and effective API concentration in the gastrointestinal tract. Copolymers of PEG or PVA are particularly suitable to promote the uptake of poorly soluble drugs. However, their complex semicrystalline morphology varies with subtle changes incomposition and processing conditions, making their performance and API compatibility hard to predict.Selecting polymer excipients for drug formulations is a time-consuming, mostly trial-and-errorprocess. While in silico screening (cheminformatics, machine learning) is routinely employed in small molecule drug discovery, such tools are not readily applicable to polymers. Simulations of excipients are done using 'computational microscope' molecular dynamics (MD) techniques with off-the-shelf parameters, which cannot be tailored to specific excipients. This is due to several factors, namely the lack of automated parameterisation software - an issue Open Force Field, alarge industry backed consortium, is starting to tackle.Accurately describing polymer flexibility is key, as torsional degrees of freedom are directly related to aggregation and crystallinity. Overall, the lack of reliable workflows and tools for polymer screening of functional is an open challenge across the fields of biochemistry, formulation science, materials science.
药物制剂是药物开发过程的关键步骤,其中活性药物成分(API)与非药物成分(赋形剂)混合,所述非药物成分(赋形剂)通常作为时间或pH的函数在体内降解,从而在靶组织中释放API。生物相容性聚合物如纤维素衍生物或二醇是片剂制剂中常见的赋形剂。聚合物降解、结晶度和机械性能可以通过改变其分子量或化学官能化来轻松调节。这些特征进而影响产品的保质期、药物释放时间和胃肠道中的有效API浓度。PEG或PVA的共聚物特别适合于促进难溶性药物的吸收。然而,它们复杂的半结晶形态会随着组成和加工条件的微妙变化而变化,这使得它们的性能和API相容性难以预测。为药物制剂选择聚合物赋形剂是一个耗时的,主要是试错的过程。虽然计算机筛选(化学信息学、机器学习)通常用于小分子药物发现,但此类工具并不容易适用于聚合物。使用“计算显微镜”分子动力学(MD)技术和现成的参数进行赋形剂的模拟,这些参数不能针对特定的赋形剂进行调整。这是由于几个因素,即缺乏自动化参数化软件-一个大型行业支持的联盟Open Force Field开始解决的问题。准确描述聚合物柔性是关键,因为扭转自由度与聚集和结晶度直接相关。总的来说,缺乏可靠的工作流程和功能性聚合物筛选工具是生物化学、配方科学和材料科学领域的一个公开挑战。
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
数据更新时间:{{ journalArticles.updateTime }}
{{
item.title }}
{{ item.translation_title }}
- DOI:
{{ item.doi }} - 发表时间:
{{ item.publish_year }} - 期刊:
- 影响因子:{{ item.factor }}
- 作者:
{{ item.authors }} - 通讯作者:
{{ item.author }}
数据更新时间:{{ journalArticles.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ monograph.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ sciAawards.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ conferencePapers.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ patent.updateTime }}
其他文献
吉治仁志 他: "トランスジェニックマウスによるTIMP-1の線維化促進機序"最新医学. 55. 1781-1787 (2000)
Hitoshi Yoshiji 等:“转基因小鼠中 TIMP-1 的促纤维化机制”现代医学 55. 1781-1787 (2000)。
- DOI:
- 发表时间:
- 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
LiDAR Implementations for Autonomous Vehicle Applications
- DOI:
- 发表时间:
2021 - 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
吉治仁志 他: "イラスト医学&サイエンスシリーズ血管の分子医学"羊土社(渋谷正史編). 125 (2000)
Hitoshi Yoshiji 等人:“血管医学与科学系列分子医学图解”Yodosha(涉谷正志编辑)125(2000)。
- DOI:
- 发表时间:
- 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
Effect of manidipine hydrochloride,a calcium antagonist,on isoproterenol-induced left ventricular hypertrophy: "Yoshiyama,M.,Takeuchi,K.,Kim,S.,Hanatani,A.,Omura,T.,Toda,I.,Akioka,K.,Teragaki,M.,Iwao,H.and Yoshikawa,J." Jpn Circ J. 62(1). 47-52 (1998)
钙拮抗剂盐酸马尼地平对异丙肾上腺素引起的左心室肥厚的影响:“Yoshiyama,M.,Takeuchi,K.,Kim,S.,Hanatani,A.,Omura,T.,Toda,I.,Akioka,
- DOI:
- 发表时间:
- 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
的其他文献
{{
item.title }}
{{ item.translation_title }}
- DOI:
{{ item.doi }} - 发表时间:
{{ item.publish_year }} - 期刊:
- 影响因子:{{ item.factor }}
- 作者:
{{ item.authors }} - 通讯作者:
{{ item.author }}
{{ truncateString('', 18)}}的其他基金
An implantable biosensor microsystem for real-time measurement of circulating biomarkers
用于实时测量循环生物标志物的植入式生物传感器微系统
- 批准号:
2901954 - 财政年份:2028
- 资助金额:
-- - 项目类别:
Studentship
Exploiting the polysaccharide breakdown capacity of the human gut microbiome to develop environmentally sustainable dishwashing solutions
利用人类肠道微生物群的多糖分解能力来开发环境可持续的洗碗解决方案
- 批准号:
2896097 - 财政年份:2027
- 资助金额:
-- - 项目类别:
Studentship
A Robot that Swims Through Granular Materials
可以在颗粒材料中游动的机器人
- 批准号:
2780268 - 财政年份:2027
- 资助金额:
-- - 项目类别:
Studentship
Likelihood and impact of severe space weather events on the resilience of nuclear power and safeguards monitoring.
严重空间天气事件对核电和保障监督的恢复力的可能性和影响。
- 批准号:
2908918 - 财政年份:2027
- 资助金额:
-- - 项目类别:
Studentship
Proton, alpha and gamma irradiation assisted stress corrosion cracking: understanding the fuel-stainless steel interface
质子、α 和 γ 辐照辅助应力腐蚀开裂:了解燃料-不锈钢界面
- 批准号:
2908693 - 财政年份:2027
- 资助金额:
-- - 项目类别:
Studentship
Field Assisted Sintering of Nuclear Fuel Simulants
核燃料模拟物的现场辅助烧结
- 批准号:
2908917 - 财政年份:2027
- 资助金额:
-- - 项目类别:
Studentship
Assessment of new fatigue capable titanium alloys for aerospace applications
评估用于航空航天应用的新型抗疲劳钛合金
- 批准号:
2879438 - 财政年份:2027
- 资助金额:
-- - 项目类别:
Studentship
Developing a 3D printed skin model using a Dextran - Collagen hydrogel to analyse the cellular and epigenetic effects of interleukin-17 inhibitors in
使用右旋糖酐-胶原蛋白水凝胶开发 3D 打印皮肤模型,以分析白细胞介素 17 抑制剂的细胞和表观遗传效应
- 批准号:
2890513 - 财政年份:2027
- 资助金额:
-- - 项目类别:
Studentship
Understanding the interplay between the gut microbiome, behavior and urbanisation in wild birds
了解野生鸟类肠道微生物组、行为和城市化之间的相互作用
- 批准号:
2876993 - 财政年份:2027
- 资助金额:
-- - 项目类别:
Studentship
相似海外基金
CAREER: Toolkits for Digital/Physical Workflows
职业:数字/物理工作流程工具包
- 批准号:
2339273 - 财政年份:2024
- 资助金额:
-- - 项目类别:
Continuing Grant
RE-thinking of approaches and toolkits for transdisciplinary INTEGRATEd assessment of climate compatible energy strategies from the African Union through to the European Union (Re-Integrate)
重新思考从非洲联盟到欧盟对气候兼容能源战略进行跨学科综合评估的方法和工具包(重新整合)
- 批准号:
10083920 - 财政年份:2023
- 资助金额:
-- - 项目类别:
EU-Funded
Collaborative Research: HCC: Small: Toolkits for Creating Interaction-powered Energy-aware Computing Systems
合作研究:HCC:小型:用于创建交互驱动的能源感知计算系统的工具包
- 批准号:
2228983 - 财政年份:2023
- 资助金额:
-- - 项目类别:
Standard Grant
Collaborative Research: HCC: Small: Toolkits for Creating Interaction-powered Energy-aware Computing Systems
合作研究:HCC:小型:用于创建交互驱动的能源感知计算系统的工具包
- 批准号:
2228982 - 财政年份:2023
- 资助金额:
-- - 项目类别:
Standard Grant
CAREER: On-Skin Interface Prototyping Toolkits: Democratizing Next Generation Wearable Computing
职业:皮肤界面原型工具包:下一代可穿戴计算的大众化
- 批准号:
2047249 - 财政年份:2021
- 资助金额:
-- - 项目类别:
Continuing Grant
Reproductive mode evolution and reversal demonstrate the genetic toolkits of egg-laying and live-bearing
生殖模式的进化和逆转展示了产卵和生育的遗传工具包
- 批准号:
NE/V001728/1 - 财政年份:2021
- 资助金额:
-- - 项目类别:
Research Grant
Next generation all-optical toolkits for functional analysis of neuropeptide dynamics in neural circuits
用于神经回路中神经肽动力学功能分析的下一代全光学工具包
- 批准号:
10394081 - 财政年份:2021
- 资助金额:
-- - 项目类别:
Liquid biopsy-based toolkits for neoantigen and cognate TCR discovery for cancer immunotherapy
基于液体活检的工具包,用于癌症免疫治疗的新抗原和同源 TCR 发现
- 批准号:
10684704 - 财政年份:2021
- 资助金额:
-- - 项目类别:
Liquid biopsy-based toolkits for neoantigen and cognate TCR discovery for cancer immunotherapy
基于液体活检的工具包,用于癌症免疫治疗的新抗原和同源 TCR 发现
- 批准号:
10272350 - 财政年份:2021
- 资助金额:
-- - 项目类别:
Investigations into New Chemical Toolkits for Drug Delivery, Sensing and Cellular Imaging Applications using the Fluorescence Labelling of Biomolecule
使用生物分子荧光标记研究用于药物输送、传感和细胞成像应用的新型化学工具包
- 批准号:
2427593 - 财政年份:2020
- 资助金额:
-- - 项目类别:
Studentship














{{item.name}}会员




