Intelligent Pharmacy最新文献

{"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) (Q²LOO ​= ​0.5877; <em>R</em>² ​= ​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}

{"title":"A review of Vernonia cinerea L. ethno-medicinal uses and pharmacology shows that it could be a useful plant for medical purposes","authors":"","doi":"10.1016/j.ipha.2023.11.005","DOIUrl":"10.1016/j.ipha.2023.11.005","url":null,"abstract":"<div><div><em>Vernonia cinerea</em> L.<em>,</em> 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.</div></div>","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":"2 5","pages":"Pages 662-671"},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139295892","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}

{"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}

{"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}

{"title":"Current approaches in nanostructured biomaterials in treatment of leiomyosarcoma","authors":"","doi":"10.1016/j.ipha.2024.01.009","DOIUrl":"10.1016/j.ipha.2024.01.009","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":"2 5","pages":"Pages 737-741"},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139637737","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}

{"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}

{"title":"Current advances in nano drug delivery system for dengue treatment and prevention","authors":"","doi":"10.1016/j.ipha.2024.01.007","DOIUrl":"10.1016/j.ipha.2024.01.007","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":"2 5","pages":"Pages 723-728"},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139818248","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}

{"title":"Cancer drug resistance is a serious threat in Bangladesh","authors":"","doi":"10.1016/j.ipha.2024.01.013","DOIUrl":"10.1016/j.ipha.2024.01.013","url":null,"abstract":"<div><div>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.</div></div>","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":"2 5","pages":"Pages 742-743"},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140516658","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}

{"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}

{"title":"Suspected undeclared use of generative artificial intelligence","authors":"","doi":"10.1016/j.ipha.2024.03.003","DOIUrl":"10.1016/j.ipha.2024.03.003","url":null,"abstract":"<div><div>In a recent article in <em>Intelligent Pharmacy</em>, 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.</div></div>","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":"2 5","pages":"Pages 596-597"},"PeriodicalIF":0.0,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140757745","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}