Intelligent Pharmacy最新文献

{"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}

{"title":"The importance of in-silico studies in drug discovery","authors":"Miah Roney,&nbsp;Mohd Fadhlizil Fasihi Mohd Aluwi","doi":"10.1016/j.ipha.2024.01.010","DOIUrl":"10.1016/j.ipha.2024.01.010","url":null,"abstract":"<div><p>The use of in-silico research in drug development is growing. Aspects of drug discovery and development, such as virtual ligand screening and profiling, target and lead finding, and compound library creation, are simulated by computational approaches. Databases, pharmacophores, homology models, quantitative structure–activity connections, machine learning, data mining, network analysis tools, and computer-based data analysis tools are examples of in-silico techniques. These techniques are mostly applied in conjunction with the production of in vitro data to build models that facilitate the identification and refinement of new compounds by providing insight into their features related to absorption, distribution, metabolism, and excretion.</p></div>","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":"2 4","pages":"Pages 578-579"},"PeriodicalIF":0.0,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2949866X24000200/pdfft?md5=a7867f2e1e88920b4714446ae3598312&pid=1-s2.0-S2949866X24000200-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141990558","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":"Bioactive peptides derived from the enzymatic hydrolysis of cowhide collagen for the potential treatment of atherosclerosis: A computational approach","authors":"","doi":"10.1016/j.ipha.2024.05.004","DOIUrl":"10.1016/j.ipha.2024.05.004","url":null,"abstract":"<div><p>Cowhide collagen hydrolysates (CCHs) are peptides and amino acids obtained from the partial hydrolysis of collagen. These have numerous potential applications in the food, biomedical, and pharmaceutical industries. The study analyzed the physicochemical, antioxidant, and anti-atherosclerosis properties of collagen hydrolysates (CCHs) from cowhide using <em>in silico</em> methods. Proteins were identified <em>in silico</em> based on their molecular weights and origin from the protein database (UniProtKB). Using bioinformatics tools, numerous physicochemical properties (toxicity and amino acid composition) were determined. The identified proteins were subsequently subjected to an <em>in silico</em> enzymatic hydrolysis using pepsin, thermolysin, and proteinase K. The peptides obtained were characterized. Molecular docking was conducted between the peptides generated <em>in silico</em> and the three target enzymes (3-Hydroxy-3-Methylglutaryl-CoA (HMG-CoA) reductase, cyclooxygenase-2, and Nicotinamide Adenine Dinucleotide Phosphate (NADPH) oxidase). Two cowhide collagens were identified, F1MJQ6 and G3MZI7, with molecular weights of 172,076 and 184,867 ​Da, respectively. A compositional analysis of F1MJQ6 and G3MZI7 revealed the significant presence of glycine residues at 25% and 23%, and proline residues at 16% and 18%, respectively. The G3MZI7 and F1MJQ6 proteins exhibited a high concentration of both essential and semi-essential amino acids. The molecular docking results indicate that the antioxidant peptides ADF, PHF, and LW (novel potential anti-atherosclerosis peptides released by enzymatic hydrolysis with pepsin, thermolysin, and proteinase K) are the most promising candidates for further development as inhibitors of HMG-CoA reductase, cyclo-oxygenase-2, and NADPH oxidase. <em>In silico</em> analysis revealed that cowhide collagen hydrolysates exhibited particularly significant antioxidant and anti-atherosclerosis properties.</p></div>","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":"2 4","pages":"Pages 456-466"},"PeriodicalIF":0.0,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2949866X24000649/pdfft?md5=cc419310465d774ff59c2aac885be063&pid=1-s2.0-S2949866X24000649-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141037354","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":"QSAR application of natural therapeutics inhibitors against Alzheimer's disease through in-silico virtual-screening, docking-simulation, molecular dynamics, and pharmacokinetic prediction analysis","authors":"Abduljelil Ajala ,&nbsp;Adamu Uzairu ,&nbsp;Gideon A. Shallangwa ,&nbsp;Stephen E Abechi ,&nbsp;Abdullahi Bello Umar ,&nbsp;Ibrahim A Abdulganiyyu ,&nbsp;Ramith Ramu ,&nbsp;Naveen Kumar","doi":"10.1016/j.ipha.2023.12.004","DOIUrl":"10.1016/j.ipha.2023.12.004","url":null,"abstract":"<div><p>Alzheimer's disease (AD) is a brain disorder that is known to be one of the deadliest diseases affecting humanity, especially adults from the age of sixty (60) years and above. It mostly affects thinking ability, behaviour and social skills, eventually, AD causes the brain to shrink and brain cells to die. To curb the menace of this disease, virtual screening of potent, non-toxic hybrid natural therapeutic inhibitors was performed on some inhibitors of AD. We performed simulations on the screened compounds and predicted their druggability. A model with satisfactory statistical properties was developed in this study. The ligands underwent molecular docking, C-19 exhibited the highest docked score of −12.8 ​kcal/mol against the target, while the referenced compound (harmine) indicated the lowest docked score of −8.2 ​kcal/mol. The docked complex was validated using molecular dynamic simulations. Trajectory plots of C-19 were obtained and found to be stable. C-19 was stable during the 100 ns intervals which implies that the compounds were better than the referenced compound. In addition, ADMET has demonstrated that these ligands have good pharmacokinetic properties. All the evaluations were more comprehensive and beneficial to researchers and the medical community as outstanding results were obtained.</p></div>","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":"2 4","pages":"Pages 505-515"},"PeriodicalIF":0.0,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2949866X23001302/pdfft?md5=92629a1bf2eae34b48dd7013a0e45788&pid=1-s2.0-S2949866X23001302-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141990539","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":"The fermented milk can be a natural ally against obesity? Investigation of bovine milk fermentation by Lacticaseibacillus casei LBC 237, screening, and In silico predictions of bioactive peptides for obesity control","authors":"Emyr Hiago Bellaver ,&nbsp;Ingrid Militão da Costa ,&nbsp;Eduarda Eliza Redin ,&nbsp;Liziane Schittler Moroni ,&nbsp;Aniela Pinto Kempka","doi":"10.1016/j.ipha.2024.05.009","DOIUrl":"10.1016/j.ipha.2024.05.009","url":null,"abstract":"<div><p>The increasing quest for therapeutic alternatives in treating non-communicable chronic diseases like obesity has propelled research into bioactive peptides, with a particular focus on milk due to its rich protein composition and associated health benefits. Milk fermentation, a traditional process in dairy production, enhances the bioactivity of peptides, broadening their potential therapeutic uses. This study investigated the anti-obesity potential of peptides from bovine milk fermented by <em>Lacticaseibacillus casei</em> LBC 237, identifying 143 peptides, notably LGPV and EVPMP. <em>In silico</em> analyses revealed that LGPV and EVPMP biopeptides exhibited significant interactions with target proteins, employing various molecular interactions such as Van der Waals forces, hydrogen bonds, and electrostatic interactions. These peptides shared common binding sites in some enzymes, suggesting a similar mode of interaction between molecule and target protein, akin to key pharmaceuticals recommended for treating these pathologies. Furthermore, amino acid characteristics present in the peptides, including hydrophobic residues like Leucine, Glutamate, Valine, and Proline, proved essential for their bioactive and inhibitory activities. These findings highlight the potential of LGPV and EVPMP biopeptides as therapeutic agents in managing obesity and metabolic disorders. They provide important insights into their mechanisms of action, paving the way for future research to apply them practically in preventing and treating metabolic conditions.</p></div>","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":"2 4","pages":"Pages 467-484"},"PeriodicalIF":0.0,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2949866X24000698/pdfft?md5=f1aaa04a5548fb0a283fe00c0055a356&pid=1-s2.0-S2949866X24000698-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141990557","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":"Unveiling the intricacies of phytate antinutrients in millets and their therapeutic implications in breast cancer","authors":"","doi":"10.1016/j.ipha.2023.12.005","DOIUrl":"10.1016/j.ipha.2023.12.005","url":null,"abstract":"<div><p>Breast cancer remains a significant global health concern, necessitating the exploration of novel preventive and therapeutic strategies. Dietary interventions have gained substantial attention due to their potential to modulate cancer risk and progression. Millets, a group of small-seeded grasses, have emerged as promising candidates in this regard, owing to their rich nutritional composition and diverse bioactive compounds. Among these bioactive compounds, phytate antinutrients have garnered considerable interest for their potential health benefits. This review aims to unravel the intricacies of phytate antinutrients in millets and their therapeutic implications in breast cancer. Phytates are naturally occurring compounds present in various plant-based foods, including millets, and are known for their ability to chelate minerals and inhibit their bioavailability. However, recent research has shed light on the multifaceted properties of phytates, highlighting their potential as functional bioactive molecules. Phytates exhibit various anticancer properties, including “antioxidant, anti-inflammatory, and antiproliferative effects”, which have been shown to inhibit the growth and progression of breast cancer cells. Additionally, phytates have been reported to modulate key signaling pathways involved in cancer development, such as PI3K/Akt, MAPK, and NF-κB, thereby exerting their anticancer effects. Moreover, phytates demonstrate the potential to enhance the efficacy of conventional breast cancer treatments, such as chemotherapy and radiation therapy, while mitigating their adverse effects. Furthermore, the bioavailability and metabolism of phytates are complex processes influenced by factors such as food processing, gut microbiota composition, and genetic variations. Understanding these intricacies is crucial for harnessing the full potential of phytates in breast cancer prevention and treatment. In conclusion, this review provides a comprehensive overview of the intricate roles of phytate antinutrients in millets and their therapeutic implications in breast cancer. The findings suggest that millets, as a rich source of phytates, could be incorporated into dietary strategies to reduce breast cancer risk and complement existing therapeutic approaches. However, further research is warranted to elucidate the precise mechanisms of action, optimal dosage, and potential synergistic effects with other bioactive compounds. The information that is given here is supported by accurate facts and arguments that have undergone rigorous scrutiny.</p></div>","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":"2 4","pages":"Pages 516-527"},"PeriodicalIF":0.0,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2949866X23001314/pdfft?md5=7a60ada6a931260ba11551212d20f20c&pid=1-s2.0-S2949866X23001314-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139190766","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}