Intelligent Pharmacy最新文献

英文中文

Design of some potent non-toxic Autoimmune disorder inhibitors based on 2D-QSAR, CoMFA, molecular docking, and molecular dynamics investigations 基于二维-QSAR、CoMFA、分子对接和分子动力学研究设计一些强效无毒自身免疫紊乱抑制剂

Intelligent Pharmacy

Pub Date : 2024-10-01 DOI: 10.1016/j.ipha.2023.12.009

Current clinical research suggests that inhibitors of protein arginine deiminase 4 (PAD4), major histocompatibility complex (MHC) class II HLA-DQ-ALPHA chain, and thyrotropin receptor (or TSH receptor) which are of biological and therapeutic interest, may show potential in treating rheumatoid arthritis, type 1 diabetes, Graves' disease and other autoimmune disorder. In the present study, a comprehensive analysis was conducted on a collection of 32 compounds concerning their anti-rheumatoid arthritis activity as inhibitors of PAD4. This analysis represents the first instance in which these compounds were computationally examined, employing an in-silico approach that considered 2D-3D QSAR modeling, and molecular docking and was further validated through molecular dynamics and ADMET properties assessment. A credible 2D QSAR (Q_LOO^2 = 0.6611 and R^2 = 0.7535) model was constructed and verified using an external validation test set, Y-randomization, variance inflation factor (VIF), mean effect (MF), and William's plot applicability domain (AD). Ligand-based alignment was implemented in the 3D-QSAR examination. The outcomes demonstrated that CoMFA (uvepls) (Q²LOO = 0.5877; R² = 0.9983) possess remarkable stability and foresight. The internal validation indicated that CoMFA (uvepls) MIFs display superior predictive capability compared to COMFA (ffdsel). Structural criteria determined by the contour maps of the model and molecular docking simulations were strategically employed to computationally develop 10 new, non-toxic autoimmune disease inhibitors with increased efficacy. Docking tests were done on the newly developed compounds to illustrate their binding mechanism and to identify critical interaction residues inside the active region of rheumatoid arthritis (PDB id: 3BLU). In addition, docking results of the selected designed compounds inside the active sites of type 1 diabetes receptor (6DFX), and Graves' disease receptor (4QT5) demonstrated their rheumatoid arthritis (PDB id: 3BLU) selectivity. A molecular dynamics simulation and binding free energy calculations using the MM/GBSA technique confirmed the stability of the proposed compound D4 inside the rheumatoid arthritis (3BLU) receptor active site. In summary, the results of our investigation might give considerable insight into the future design and development of new autoimmune disease inhibitors.

目前的临床研究表明，精氨酸脱氨酶 4（PAD4）、主要组织相容性复合体（MHC）II 类 HLA-DQ-ALPHA 链和促甲状腺激素受体（或 TSH 受体）等具有生物学和治疗学意义的抑制剂，可能在治疗类风湿性关节炎、1 型糖尿病、巴塞杜氏病和其他自身免疫性疾病方面显示出潜力。本研究对 32 种化合物作为 PAD4 抑制剂的抗类风湿性关节炎活性进行了全面分析。这项分析首次采用了计算研究的方法，对这些化合物进行了计算研究，采用了一种考虑了 2D-3D QSAR 建模和分子对接的室内方法，并通过分子动力学和 ADMET 特性评估进行了进一步验证。利用外部验证测试集、Y-随机化、方差膨胀因子（VIF）、平均效应（MF）和威廉图适用域（AD），构建并验证了可靠的二维 QSAR 模型（Q_LOO^2 = 0.6611 和 R^2 = 0.7535）。在 3D-QSAR 检验中实施了基于配体的配准。结果表明，CoMFA（uvepls）（Q2LOO = 0.5877；R2 = 0.9983）具有显著的稳定性和预见性。内部验证结果表明，与 COMFA（ffdsel）相比，CoMFA（uvepls）MIF 显示出更高的预测能力。根据模型等高线图和分子对接模拟确定的结构标准，战略性地运用计算方法开发出了 10 种新的、无毒的、具有更高疗效的自身免疫性疾病抑制剂。对新开发的化合物进行了对接测试，以说明其结合机制，并确定类风湿关节炎活性区（PDB id：3BLU）内的关键相互作用残基。此外，选定设计的化合物在 1 型糖尿病受体（6DFX）和巴塞杜氏病受体（4QT5）活性位点内的对接结果表明了它们对类风湿性关节炎（PDB id：3BLU）的选择性。利用 MM/GBSA 技术进行的分子动力学模拟和结合自由能计算证实了拟议化合物 D4 在类风湿关节炎（3BLU）受体活性位点内的稳定性。总之，我们的研究结果可能对未来设计和开发新的自身免疫性疾病抑制剂有很大的启发。

{"title":"Design of some potent non-toxic Autoimmune disorder inhibitors based on 2D-QSAR, CoMFA, molecular docking, and molecular dynamics investigations","authors":"","doi":"10.1016/j.ipha.2023.12.009","DOIUrl":"10.1016/j.ipha.2023.12.009","url":null,"abstract":"<div><div>Current clinical research suggests that inhibitors of protein arginine deiminase 4 (PAD4), major histocompatibility complex (MHC) class II HLA-DQ-ALPHA chain, and thyrotropin receptor (or TSH receptor) which are of biological and therapeutic interest, may show potential in treating rheumatoid arthritis, type 1 diabetes, Graves' disease and other autoimmune disorder. In the present study, a comprehensive analysis was conducted on a collection of 32 compounds concerning their anti-rheumatoid arthritis activity as inhibitors of PAD4. This analysis represents the first instance in which these compounds were computationally examined, employing an <em>in-silico</em> approach that considered 2D-3D QSAR modeling, and molecular docking and was further validated through molecular dynamics and ADMET properties assessment. A credible 2D QSAR (Q_LOO^2 = 0.6611 and R^2 = 0.7535) model was constructed and verified using an external validation test set, Y-randomization, variance inflation factor (VIF), mean effect (MF), and William's plot applicability domain (AD). Ligand-based alignment was implemented in the 3D-QSAR examination. The outcomes demonstrated that CoMFA (uvepls) (Q<sup>2</sup>LOO = 0.5877; <em>R</em><sup>2</sup> = 0.9983) possess remarkable stability and foresight. The internal validation indicated that CoMFA (uvepls) MIFs display superior predictive capability compared to COMFA (ffdsel). Structural criteria determined by the contour maps of the model and molecular docking simulations were strategically employed to computationally develop 10 new, non-toxic autoimmune disease inhibitors with increased efficacy. Docking tests were done on the newly developed compounds to illustrate their binding mechanism and to identify critical interaction residues inside the active region of rheumatoid arthritis (PDB id: 3BLU). In addition, docking results of the selected designed compounds inside the active sites of type 1 diabetes receptor (6DFX), and Graves' disease receptor (4QT5) demonstrated their rheumatoid arthritis (PDB id: 3BLU) selectivity. A molecular dynamics simulation and binding free energy calculations using the MM/GBSA technique confirmed the stability of the proposed compound D4 inside the rheumatoid arthritis (3BLU) receptor active site. In summary, the results of our investigation might give considerable insight into the future design and development of new autoimmune disease inhibitors.</div></div>","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":"2 5","pages":"Pages 688-706"},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139125501","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A review of Vernonia cinerea L. ethno-medicinal uses and pharmacology shows that it could be a useful plant for medical purposes Vernonia cinerea L.的民族药用和药理学研究表明，它是一种有用的医疗植物

Intelligent Pharmacy

Pub Date : 2024-10-01 DOI: 10.1016/j.ipha.2023.11.005

Vernonia cinerea L., also known as purple fleabane, is a plant with medicinal properties that have been traditionally used to treat respiratory infections, digestive disorders, and skin conditions. Its antimicrobial and anti-inflammatory properties make it a potential candidate for treating various infections and inflammatory diseases. The plant contains alkaloids, flavonoids, and essential oils, which possess antimicrobial properties, making it a promising candidate for treating bacterial and fungal infections. Its anti-inflammatory properties have shown potential for managing inflammatory diseases like arthritis and dermatitis. Additionally, the plant's analgesic and antipyretic effects suggest its potential for pain management and fever reduction. Its antioxidant properties make it a potential candidate for preventing and treating oxidative stress-related diseases like cardiovascular disorders and neurodegenerative conditions. However, more studies are needed to determine its optimal dosage, safety profile, and potential drug interactions before widespread use in medical practice.

Vernonia cinerea L.又名紫飞蓬，是一种具有药用价值的植物，传统上用于治疗呼吸道感染、消化系统疾病和皮肤病。其抗菌和消炎特性使其成为治疗各种感染和炎症疾病的潜在候选药物。这种植物含有生物碱、黄酮类化合物和精油，具有抗菌特性，因此有望用于治疗细菌和真菌感染。它的抗炎特性显示出治疗关节炎和皮炎等炎症性疾病的潜力。此外，这种植物的镇痛和解热作用也表明它具有止痛和退烧的潜力。它的抗氧化特性使其成为预防和治疗氧化应激相关疾病（如心血管疾病和神经退行性疾病）的潜在候选药物。不过，在广泛用于医疗实践之前，还需要进行更多的研究，以确定其最佳剂量、安全性和潜在的药物相互作用。

引用次数: 0

Computational transformation in drug discovery: A comprehensive study on molecular docking and quantitative structure activity relationship (QSAR) 药物发现中的计算转换：分子对接和定量结构活性关系 (QSAR) 综合研究

Intelligent Pharmacy

Pub Date : 2024-10-01 DOI: 10.1016/j.ipha.2024.03.001

The procedure for learning and creating a new medicine is widely seen as a drawn-out and costly endeavor. Different rational strategies are considered, depending on their requirements, as potential ways; nevertheless, techniques to designing drugs based on structure and ligands are well acknowledged as very practical and potent tactics in drug discovery. Computational approaches help decrease the need for Medicinal research with animals, helping to develop fresh, safe therapeutic concepts via rational design and positioning of existing products and supporting pharmaceutical scientists and medicinal chemists during the medication development process. Computer-aided drug discovery (CADD) methods are useful for reducing the time and cost of drug discovery and development and understanding the molecular mechanisms of drug action and toxicity. Molecular docking is a technique that predicts a ligand's binding mode and affinity to a target protein. At the same time, QSAR is a technique that establishes mathematical relationships between the structural features and biological activities of a series of compounds. This study reviews the current state and applications of CADD methods, focusing on molecular docking and quantitative structure–activity relationship (QSAR) techniques. This study reviews the principles, advantages, limitations, and challenges of these methods, as well as some recent advances and examples of their applications in drug discovery for various diseases. The study also discusses the future prospects and directions of CADD methods in the era of big data and artificial intelligence.

人们普遍认为，学习和创造新药的过程是一项漫长而昂贵的工作。根据不同的要求，不同的合理策略被认为是潜在的方法；然而，根据结构和配体设计药物的技术被公认为是药物发现中非常实用和有效的策略。计算方法有助于减少使用动物进行药物研究的需要，通过对现有产品的合理设计和定位，帮助开发新的、安全的治疗概念，并在药物开发过程中为制药科学家和药物化学家提供支持。计算机辅助药物发现（CADD）方法有助于减少药物发现和开发的时间和成本，了解药物作用和毒性的分子机制。分子对接是一种预测配体与靶蛋白结合模式和亲和力的技术。同时，QSAR 是一种建立一系列化合物的结构特征与生物活性之间数学关系的技术。本研究回顾了 CADD 方法的现状和应用，重点是分子对接和定量结构-活性关系（QSAR）技术。本研究回顾了这些方法的原理、优势、局限性和挑战，以及它们在各种疾病的药物发现中的一些最新进展和应用实例。本研究还讨论了 CADD 方法在大数据和人工智能时代的未来前景和发展方向。

{"title":"Computational transformation in drug discovery: A comprehensive study on molecular docking and quantitative structure activity relationship (QSAR)","authors":"","doi":"10.1016/j.ipha.2024.03.001","DOIUrl":"10.1016/j.ipha.2024.03.001","url":null,"abstract":"<div><div>The procedure for learning and creating a new medicine is widely seen as a drawn-out and costly endeavor. Different rational strategies are considered, depending on their requirements, as potential ways; nevertheless, techniques to designing drugs based on structure and ligands are well acknowledged as very practical and potent tactics in drug discovery. Computational approaches help decrease the need for Medicinal research with animals, helping to develop fresh, safe therapeutic concepts via rational design and positioning of existing products and supporting pharmaceutical scientists and medicinal chemists during the medication development process. Computer-aided drug discovery (CADD) methods are useful for reducing the time and cost of drug discovery and development and understanding the molecular mechanisms of drug action and toxicity. Molecular docking is a technique that predicts a ligand's binding mode and affinity to a target protein. At the same time, QSAR is a technique that establishes mathematical relationships between the structural features and biological activities of a series of compounds. This study reviews the current state and applications of CADD methods, focusing on molecular docking and quantitative structure–activity relationship (QSAR) techniques. This study reviews the principles, advantages, limitations, and challenges of these methods, as well as some recent advances and examples of their applications in drug discovery for various diseases. The study also discusses the future prospects and directions of CADD methods in the era of big data and artificial intelligence.</div></div>","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":"2 5","pages":"Pages 589-595"},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140272794","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Comprehensive review on modern techniques of granulation in pharmaceutical solid dosage forms 现代药物固体制剂制粒技术综述

Intelligent Pharmacy

Pub Date : 2024-10-01 DOI: 10.1016/j.ipha.2024.05.006

This comprehensive review explores modern granulation techniques in pharmaceutical dosage forms along with conventional methods, focusing on dry granulation and wet granulation. Dry granulation techniques, including slugging, roller compaction, and pneumatic dry granulation, are dissected with thorough analyses of their processing methods, advantages, disadvantages, and diverse applications. The article delves into eleven wet granulation techniques, offering insights into high-shear granulation, low-shear granulation, fluidized bed granulation, reverse wet granulation, steam granulation, moisture-activated dry granulation, melt granulation, freeze-dry granulation, foam granulation, thermal adhesion, and twin screw wet granulation. Each method is scrutinized, providing a comprehensive understanding of its processing steps, merits, drawbacks, and practical applications in pharmaceutical manufacturing. The article serves as a valuable resource for researchers, pharmaceutical professionals, and students, offering a nuanced exploration of diverse granulation techniques vital in drug formulation. This synthesis of information aims to enhance the understanding of granulation processes, facilitating informed decision-making in pharmaceutical development and manufacturing.

本综述探讨了现代药物剂型的制粒技术和传统方法，重点是干法制粒和湿法制粒。文章剖析了干法制粒技术，包括蛞蝓制粒、辊压制粒和气动干法制粒，并透彻分析了其加工方法、优缺点和各种应用。文章深入探讨了 11 种湿法造粒技术，对高剪切造粒、低剪切造粒、流化床造粒、反向湿法造粒、蒸汽造粒、湿活干法造粒、熔融造粒、冻干造粒、泡沫造粒、热粘合和双螺杆湿法造粒进行了深入分析。文章对每种方法都进行了仔细研究，全面介绍了其加工步骤、优点、缺点以及在药品生产中的实际应用。文章为研究人员、制药专业人员和学生提供了宝贵的资源，对药物制剂中至关重要的各种制粒技术进行了细致入微的探讨。这篇信息综述旨在加深人们对制粒工艺的理解，促进在药物开发和生产中做出明智的决策。

{"title":"Comprehensive review on modern techniques of granulation in pharmaceutical solid dosage forms","authors":"","doi":"10.1016/j.ipha.2024.05.006","DOIUrl":"10.1016/j.ipha.2024.05.006","url":null,"abstract":"<div><div>This comprehensive review explores modern granulation techniques in pharmaceutical dosage forms along with conventional methods, focusing on dry granulation and wet granulation. Dry granulation techniques, including slugging, roller compaction, and pneumatic dry granulation, are dissected with thorough analyses of their processing methods, advantages, disadvantages, and diverse applications. The article delves into eleven wet granulation techniques, offering insights into high-shear granulation, low-shear granulation, fluidized bed granulation, reverse wet granulation, steam granulation, moisture-activated dry granulation, melt granulation, freeze-dry granulation, foam granulation, thermal adhesion, and twin screw wet granulation. Each method is scrutinized, providing a comprehensive understanding of its processing steps, merits, drawbacks, and practical applications in pharmaceutical manufacturing. The article serves as a valuable resource for researchers, pharmaceutical professionals, and students, offering a nuanced exploration of diverse granulation techniques vital in drug formulation. This synthesis of information aims to enhance the understanding of granulation processes, facilitating informed decision-making in pharmaceutical development and manufacturing.</div></div>","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":"2 5","pages":"Pages 609-629"},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141402789","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Current approaches in nanostructured biomaterials in treatment of leiomyosarcoma 纳米结构生物材料治疗子宫肌瘤的当前方法

Intelligent Pharmacy

Pub Date : 2024-10-01 DOI: 10.1016/j.ipha.2024.01.009

One form of uncommon cancer that develops in the smooth muscles is called leiomyosarcoma, or LMS. The body's hollow organs, such as the stomach, bladder, intestines, and blood vessels, contain smooth muscles. The three main components of conventional therapy are surgery, chemotherapy, and radiotherapy. These treatments have numerous drawbacks, including insufficient surgical resection, drug resistance to chemotherapy, radiotherapy insensitivity, and postoperative bone defects. Because of their easy modification, targeting, and other characteristics, along with their unique physicochemical properties, nanoparticles have been used extensively in research on anti-leiomyosarcoma treatment. Inhibiting the onset and progression of leiomyosarcoma, nanoparticles can have a variety of effects on the growth of leiomyosarcoma cells. We provide a brief overview of the development of nanoparticle research closely associated with leiomyosarcoma treatment in this review.

在平滑肌中发生的一种不常见的癌症被称为 "平滑肌肉瘤 "或 "LMS"。人体的空腔器官，如胃、膀胱、肠道和血管，都含有平滑肌。传统疗法的三个主要组成部分是手术、化疗和放疗。这些疗法存在诸多弊端，包括手术切除不足、化疗耐药、放疗不敏感和术后骨缺损等。纳米粒子因其易于修饰、靶向性强等特点，以及独特的理化特性，已被广泛应用于抗骨髓肉瘤治疗的研究中。纳米粒子能抑制子宫肌瘤的发生和发展，对子宫肌瘤细胞的生长有多种影响。我们将在这篇综述中简要介绍与子宫肌瘤治疗密切相关的纳米粒子研究的发展情况。

引用次数: 0

Pharmaceutical advances: Integrating artificial intelligence in QSAR, combinatorial and green chemistry practices 制药进展：将人工智能融入 QSAR、组合化学和绿色化学实践中

Intelligent Pharmacy

Pub Date : 2024-10-01 DOI: 10.1016/j.ipha.2024.05.005

The utilization of pharmaceuticals in medical and veterinary treatment has not only improved human and animal health but has also boosted food-production and economic welfare. However, the release of pharmaceuticals in the environment through various pathways, such as manufacturing, human excretion, and substandard disposal, can have detrimental effects on ecosystems and various biological entities associated with these systems. High levels of pharmaceutical residues have been detected further downstream of manufacturing facilities, and untreated veterinary medication leftovers can end up in waterbodies. Methods utilizing artificial intelligence (AI) and machine learning (ML) have been employed to establish connections between chemical structure and biological activity, referred to as quantitative structure–activity relationships (QSARs) for the compounds. QSAR models use chemical structures to predict hazardous activity when experimental data is lacking, thereby helping prioritize chemicals for testing and compilation. Combinatorial chemistry, by enabling high-throughput compound synthesis, accelerates the generation of targeted molecules for testing across various fields. Green chemistry helps in creating, designing, and implementing chemical products and procedures with the aim of minimizing or eradicating the generation and subsequent utilization of harmful substances. In addition, pharmaceutical sensor technologies (PST) are critical tools in modern medicine, enabling precise detection and monitoring of various biochemical and physiological markers and parameters. The synergy between AI, ML, QSAR modeling, and the implementation of combinatorial and green chemistry methodologies is pivotal in driving the development of innovative products and PST in pharmaceutics. This interdisciplinary approach is crucial for creating solutions with reduced toxicity in pharmaceutical processes, thereby ensuring enhanced public safety and promoting the sustainability of environmental resources. By integrating these advanced methodologies, the pharmaceutical industry can achieve greater detection accuracy, efficiency in production of eco-friendly products, ultimately leading to safer pharmaceutics and a healthier planet.

在医疗和兽医治疗中使用药品不仅改善了人类和动物的健康，还促进了粮食生产和经济福利。然而，药品通过各种途径（如生产、人类排泄和不合标准的处置）释放到环境中，会对生态系统和与这些系统相关的各种生物实体产生有害影响。在生产设施的下游已经检测到了高浓度的药物残留，而未经处理的兽药残留最终会进入水体。利用人工智能（AI）和机器学习（ML）的方法已被用于建立化学结构与生物活性之间的联系，即化合物的定量结构-活性关系（QSAR）。QSAR 模型在缺乏实验数据的情况下，利用化学结构预测有害活性，从而帮助确定化学品的优先测试和编译顺序。组合化学通过实现高通量化合物合成，加快了目标分子的生成，以便在各个领域进行测试。绿色化学有助于创造、设计和实施化学产品和程序，目的是最大限度地减少或消除有害物质的产生和后续利用。此外，制药传感器技术（PST）是现代医学的重要工具，能够精确检测和监测各种生化和生理标记和参数。人工智能、ML、QSAR 建模以及组合化学和绿色化学方法的实施之间的协同作用对于推动创新产品和制药传感器技术的发展至关重要。这种跨学科方法对于在制药过程中创造降低毒性的解决方案至关重要，从而确保提高公共安全，促进环境资源的可持续发展。通过整合这些先进的方法，制药业可以实现更高的检测精度，提高环保产品的生产效率，最终实现更安全的制药和更健康的地球。

{"title":"Pharmaceutical advances: Integrating artificial intelligence in QSAR, combinatorial and green chemistry practices","authors":"","doi":"10.1016/j.ipha.2024.05.005","DOIUrl":"10.1016/j.ipha.2024.05.005","url":null,"abstract":"<div><div>The utilization of pharmaceuticals in medical and veterinary treatment has not only improved human and animal health but has also boosted food-production and economic welfare. However, the release of pharmaceuticals in the environment through various pathways, such as manufacturing, human excretion, and substandard disposal, can have detrimental effects on ecosystems and various biological entities associated with these systems. High levels of pharmaceutical residues have been detected further downstream of manufacturing facilities, and untreated veterinary medication leftovers can end up in waterbodies. Methods utilizing artificial intelligence (AI) and machine learning (ML) have been employed to establish connections between chemical structure and biological activity, referred to as quantitative structure–activity relationships (QSARs) for the compounds. QSAR models use chemical structures to predict hazardous activity when experimental data is lacking, thereby helping prioritize chemicals for testing and compilation. Combinatorial chemistry, by enabling high-throughput compound synthesis, accelerates the generation of targeted molecules for testing across various fields. Green chemistry helps in creating, designing, and implementing chemical products and procedures with the aim of minimizing or eradicating the generation and subsequent utilization of harmful substances. In addition, pharmaceutical sensor technologies (PST) are critical tools in modern medicine, enabling precise detection and monitoring of various biochemical and physiological markers and parameters. The synergy between AI, ML, QSAR modeling, and the implementation of combinatorial and green chemistry methodologies is pivotal in driving the development of innovative products and PST in pharmaceutics. This interdisciplinary approach is crucial for creating solutions with reduced toxicity in pharmaceutical processes, thereby ensuring enhanced public safety and promoting the sustainability of environmental resources. By integrating these advanced methodologies, the pharmaceutical industry can achieve greater detection accuracy, efficiency in production of eco-friendly products, ultimately leading to safer pharmaceutics and a healthier planet.</div></div>","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":"2 5","pages":"Pages 598-608"},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141143448","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Current advances in nano drug delivery system for dengue treatment and prevention 用于登革热治疗和预防的纳米给药系统的最新进展

Intelligent Pharmacy

Pub Date : 2024-10-01 DOI: 10.1016/j.ipha.2024.01.007

Dengue is a most important mosquito-borne viral illnesses. The disease is caused by dengue viruses that have four serotypes: dengue 1, dengue 2, dengue 3 and dengue 4. Primary infection usually results in milder illness, while more severe disease occurs in cases of repeated infection with different serotypes. Nanoparticles can offer significant advantages over the conventional drug delivery in terms of high stability, high specificity, high drug carrying capacity, ability for controlled release, possibility to use in different route of administration and the capability to deliver both hydrophilic and hydrophobic drug molecules. Due to the high prevalence of dengue viruses, it is required to develop novel treatment strategies and provide the site-specific delivery of drug reservoirs.

登革热是一种最重要的蚊媒病毒性疾病。该病由登革热病毒引起，登革热病毒有四种血清型：登革热 1 型、登革热 2 型、登革热 3 型和登革热 4 型。初次感染通常病情较轻，而反复感染不同血清型的登革热病人病情会更加严重。与传统的给药方式相比，纳米颗粒在高稳定性、高特异性、高载药能力、控释能力、可用于不同的给药途径以及可给亲水性和疏水性药物分子等方面具有显著优势。由于登革热病毒的高流行率，需要开发新的治疗策略，并提供特定部位的给药库。

引用次数: 0

Cancer drug resistance is a serious threat in Bangladesh 癌症抗药性是对孟加拉国的严重威胁

Intelligent Pharmacy

Pub Date : 2024-10-01 DOI: 10.1016/j.ipha.2024.01.013

Cancer drug resistance is a serious issue in Bangladesh that must be addressed with effective solutions. The growth of resistant bacterial strains, inappropriate use of antimicrobials, and inadequate healthcare standards in Bangladesh have resulted in a severe problem with cancer medication resistance. A comprehensive strategy will be needed to address these problems, one that includes expanding knowledge of antibiotic resistance, bettering healthcare system regulation, and developing more potent cancer therapies.

癌症抗药性是孟加拉国的一个严重问题，必须采取有效的解决方案加以解决。抗药性细菌菌株的增长、抗菌药物的不当使用以及孟加拉国医疗保健标准的不足，导致癌症抗药性问题严重。要解决这些问题，需要采取综合战略，其中包括扩大对抗生素耐药性的了解，改善医疗保健系统的监管，以及开发更有效的癌症疗法。

引用次数: 0

Comparative study of colistin methanesulfonate and colistin sulfate/polymyxin B in the treatment of ceftazidime-avibactam resistant Gram-negative bacilli infections 甲磺酸可乐定和硫酸可乐定/多粘菌素B治疗头孢他啶-阿维菌素耐药革兰氏阴性杆菌感染的比较研究

Intelligent Pharmacy

Pub Date : 2024-10-01 DOI: 10.1016/j.ipha.2024.01.004

Objective

To evaluate the clinical efficacy of different species of polymyxin drugs in the treatment of Carbapenem-Resistant Gram-negative bacilli (CR-GNB) resistant to ceftazidime-avibactam (CZA).

Methods

Patients infected by CR-GNB strains and treated with polymyxin drugs were selected and divided into colistin methanesulfonate (CMS) group and colistin sulfate/polymyxin B (CSPB) group to observe clinical efficacy and safety.

Results

65 patients were eventually included (CMS group, n = 29; CSPB group, n = 36). The clinical efficacy, microbiological eradication rate and 28-day mortality between the two groups were similar, with no statistical significance (51.72% vs. 50.00%, p = 0.890; 55.17% vs. 52.78%, p = 0.847; 17.24% vs. 25.00%, p = 0.449). With regard to renal safety, the incidence of acute kidney injury (AKI) in the CMS group was significantly higher than that in the CSPB group (34.48% vs. 5.56%, p = 0.003). Among them, the incidence of AKI grade 3 in the CMS group tended to be higher than that in the CSPB group (24.14% vs. 5.56%, p = 0.066).

Conclusion

The results based on small sample size from a single center showed that clinical response to the treatment of ceftazidime-avibactam resistant Gram-negative bacillus infections is similar for CMS and Colistin Sulfate/Polymyxin B, but the nephrotoxicity of CMS is greater than that of polymyxin sulfates.

目的评价不同种类的多粘菌素药物治疗对头孢他啶-阿维巴坦（CZA）耐药的碳青霉烯耐药革兰阴性杆菌（CR-GNB）的临床疗效。方法选择感染 CR-GNB 菌株并接受多粘菌素药物治疗的患者，将其分为甲磺酸可乐定（CMS）组和硫酸可乐定/多粘菌素 B（CSPB）组，观察其临床疗效和安全性。两组的临床疗效、微生物根除率和 28 天死亡率相似，无统计学意义（51.72% vs. 50.00%，p = 0.890；55.17% vs. 52.78%，p = 0.847；17.24% vs. 25.00%，p = 0.449）。在肾脏安全方面，CMS 组的急性肾损伤（AKI）发生率明显高于 CSPB 组（34.48% 对 5.56%，P = 0.003）。结论基于单中心小样本量的研究结果显示，CMS 和硫酸考利星/多粘菌素 B 治疗头孢他啶-阿维菌素耐药革兰阴性杆菌感染的临床反应相似，但 CMS 的肾毒性大于硫酸多粘菌素。

{"title":"Comparative study of colistin methanesulfonate and colistin sulfate/polymyxin B in the treatment of ceftazidime-avibactam resistant Gram-negative bacilli infections","authors":"","doi":"10.1016/j.ipha.2024.01.004","DOIUrl":"10.1016/j.ipha.2024.01.004","url":null,"abstract":"<div><h3>Objective</h3><div>To evaluate the clinical efficacy of different species of polymyxin drugs in the treatment of Carbapenem-Resistant Gram-negative bacilli (CR-GNB) resistant to ceftazidime-avibactam (CZA).</div></div><div><h3>Methods</h3><div>Patients infected by CR-GNB strains and treated with polymyxin drugs were selected and divided into colistin methanesulfonate (CMS) group and colistin sulfate/polymyxin B (CSPB) group to observe clinical efficacy and safety.</div></div><div><h3>Results</h3><div>65 patients were eventually included (CMS group, <em>n</em> = 29; CSPB group, <em>n</em> = 36). The clinical efficacy, microbiological eradication rate and 28-day mortality between the two groups were similar, with no statistical significance (51.72% vs. 50.00%, <em>p</em> = 0.890; 55.17% vs. 52.78%, <em>p</em> = 0.847; 17.24% vs. 25.00%, <em>p</em> = 0.449). With regard to renal safety, the incidence of acute kidney injury (AKI) in the CMS group was significantly higher than that in the CSPB group (34.48% vs. 5.56%, <em>p</em> = 0.003). Among them, the incidence of AKI grade 3 in the CMS group tended to be higher than that in the CSPB group (24.14% vs. 5.56%, <em>p</em> = 0.066).</div></div><div><h3>Conclusion</h3><div>The results based on small sample size from a single center showed that clinical response to the treatment of ceftazidime-avibactam resistant Gram-negative bacillus infections is similar for CMS and Colistin Sulfate/Polymyxin B, but the nephrotoxicity of CMS is greater than that of polymyxin sulfates.</div></div>","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":"2 5","pages":"Pages 715-720"},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139540169","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Suspected undeclared use of generative artificial intelligence 涉嫌未申报使用生成式人工智能

Intelligent Pharmacy

Pub Date : 2024-10-01 DOI: 10.1016/j.ipha.2024.03.003

In a recent article in Intelligent Pharmacy, a portion of the text appears to have been generated by a generative artificial intelligence (AI) system. The usage of AI is not documented in the article. If AI was used, therefore, the article is in violation of the journal's policy on generative AI use and declaration.

在《智能药房》杂志最近发表的一篇文章中，有一部分文字似乎是由人工智能（AI）生成系统生成的。文章中没有记录人工智能的使用情况。因此，如果使用了人工智能，这篇文章就违反了该期刊关于生成式人工智能使用和声明的政策。

引用次数: 0

首页上一页

下一页尾页

类型

全部化学•材料生命科学医学物理工程技术环境•农林材料科学地球科学法学管理学化学环境科学与生态学计算机科学教育学经济学农林科学人文科学生物学数学物理与天体物理心理学综合性期刊其他工业工程理学历史学农学文学信息工程

数据库

全部 ACS Publications Elsevier ieeexplore Springer The Royal Society of Chemistry Wiley

期刊

Intelligent Pharmacy

全部 Acc. Chem. Res. ACS Applied Bio Materials ACS Appl. Electron. Mater. ACS Appl. Energy Mater. ACS Appl. Mater. Interfaces ACS Appl. Nano Mater. ACS Appl. Polym. Mater. ACS BIOMATER-SCI ENG ACS Catal. ACS Cent. Sci. ACS Chem. Biol. ACS Chemical Health & Safety ACS Chem. Neurosci. ACS Comb. Sci. ACS Earth Space Chem. ACS Energy Lett. ACS Infect. Dis. ACS Macro Lett. ACS Mater. Lett. ACS Med. Chem. Lett. ACS Nano ACS Omega ACS Photonics ACS Sens. ACS Sustainable Chem. Eng. ACS Synth. Biol. Anal. Chem. BIOCHEMISTRY-US Bioconjugate Chem. BIOMACROMOLECULES Chem. Res. Toxicol. Chem. Rev. Chem. Mater. CRYST GROWTH DES ENERG FUEL Environ. Sci. Technol. Environ. Sci. Technol. Lett. Eur. J. Inorg. Chem. IND ENG CHEM RES Inorg. Chem. J. Agric. Food. Chem. J. Chem. Eng. Data J. Chem. Educ. J. Chem. Inf. Model. J. Chem. Theory Comput. J. Med. Chem. J. Nat. Prod. J PROTEOME RES J. Am. Chem. Soc. LANGMUIR MACROMOLECULES Mol. Pharmaceutics Nano Lett. Org. Lett. ORG PROCESS RES DEV ORGANOMETALLICS J. Org. Chem. J. Phys. Chem. J. Phys. Chem. A J. Phys. Chem. B J. Phys. Chem. C J. Phys. Chem. Lett. Analyst Anal. Methods Biomater. Sci. Catal. Sci. Technol. Chem. Commun. Chem. Soc. Rev. CHEM EDUC RES PRACT CRYSTENGCOMM Dalton Trans. Energy Environ. Sci. ENVIRON SCI-NANO ENVIRON SCI-PROC IMP ENVIRON SCI-WAT RES Faraday Discuss. Food Funct. Green Chem. Inorg. Chem. Front. Integr. Biol. J. Anal. At. Spectrom. J. Mater. Chem. A J. Mater. Chem. B J. Mater. Chem. C Lab Chip Mater. Chem. Front. Mater. Horiz. MEDCHEMCOMM Metallomics Mol. Biosyst. Mol. Syst. Des. Eng. Nanoscale Nanoscale Horiz. Nat. Prod. Rep. New J. Chem. Org. Biomol. Chem. Org. Chem. Front. PHOTOCH PHOTOBIO SCI PCCP Polym. Chem.

﹀