Intelligent Pharmacy最新文献_第2页

In-silico design of novel 2-((4-chloro-6-methoxy-1H-indol-3-yl)thio)-N-(2-ethoxyphenyl)acetamide derivatives as potential inhibitors of influenza neuraminidase protein receptor 作为流感神经氨酸酶蛋白受体潜在抑制剂的新型 2-((4-氯-6-甲氧基-1H-吲哚-3-基)硫)-N-(2-乙氧基苯基)乙酰胺衍生物的硅内设计

Intelligent Pharmacy Pub Date : 2024-08-01 DOI: 10.1016/j.ipha.2023.12.002

{"title":"In-silico design of novel 2-((4-chloro-6-methoxy-1H-indol-3-yl)thio)-N-(2-ethoxyphenyl)acetamide derivatives as potential inhibitors of influenza neuraminidase protein receptor","authors":"","doi":"10.1016/j.ipha.2023.12.002","DOIUrl":"10.1016/j.ipha.2023.12.002","url":null,"abstract":"<div><p>Influenza virus transmission is largely mediated by its mutation and genome reassortment from distinct strains resulting in drug-resistances and pandemics. This necessitates the need for the discovery of more potential influenza inhibitors to prevent future epidemics. An in-silico approach was utilized here to design six new (21a-f) potential inhibitors of influenza neuraminidase (NA) using a hit compound 21 with good binding affinity, predicted activity, and pharmacokinetic properties in our previous work. The modeled activities (pEC<sub>50</sub>) of the newly designed compounds (ranging between 8.188 and 7.600) were better than that of the hit compound 21 with predicted activity (pEC<sub>50</sub>) of 6.0101 and zanamivir (pEC<sub>50</sub> of 5.6755) as the standard reference control used. The MolDock scores (ranging between −189.67 and −142.47 kcal/mol) of these newly designed compounds in the NA binding cavity were also better than the hit template 21 with a MolDock score of −125.33 kcal/mol and zanamivir standard drug (−136.36 kcal/mol). In addition, the conformational stability of the best-designed compound 21a in the NA binding cavity was further studied through the MD simulation of 100 ns. Moreover, the drug-likeness and ADMET predictions of these designed compounds showed their good oral bioavailability and pharmacokinetic profiling respectively. More so, the DFT calculations also revealed the relevance of these designed compounds in view of their smaller band energy gaps from the frontier molecular orbital calculations. This study could serve as a reliable <em>in-silico</em> perspective for the search and discovery of potential anti-influenza agents.</p></div>","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2949866X23001284/pdfft?md5=c3355e9a6bb307bb005e961b37faaa63&pid=1-s2.0-S2949866X23001284-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138988799","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

Rosmarinic acid: Potential antiviral agent against dengue virus - In silico evaluation 迷迭香酸：针对登革热病毒的潜在抗病毒剂--硅学评估

Intelligent Pharmacy Pub Date : 2024-08-01 DOI: 10.1016/j.ipha.2023.12.006

{"title":"Rosmarinic acid: Potential antiviral agent against dengue virus - In silico evaluation","authors":"","doi":"10.1016/j.ipha.2023.12.006","DOIUrl":"10.1016/j.ipha.2023.12.006","url":null,"abstract":"<div><p>A number of dengue viruses can seriously impact public health, and their spread has long been a concern. The development and administration of antiviral drugs have played a crucial role in combating viral infections in recent years. These drugs have shown that they can effectively inhibit viral replication and alleviate associated viral complications. The aim of this article is to provide an overview of current evidence on the effectiveness of administered antiviral drugs in controlling viral replication and treating viral problems. In the present study, the PyRx tool was used to docked proteins and ligands. In summary, the present study shows that rosmarinic acid has remarkable docking values against various dengue viral targets. Specifically, it shows a docking value of −8.0 for DENV1-E111, -8.1 for the RNA-dependent RNA polymerase (NS5), −8.2 for the non-structural A chain protein 1 (NS1), and −8.6 for the RNA helicase. These results suggest that rosmarinic acid may have an antiviral effect against the virus's target proteins. Further research is needed to investigate the therapeutic effects of rosmarinic acid in fighting viral infections. In addition, many enzymatic activities of rosmarinic acid have been reported by the PASS (Prediction of Activity Spectra for Substances) tool. The present investigation led to the definitive conclusion that rosmarinic acid possesses remarkable antiviral properties. The present study is promising for future applications, particularly in the search for a drug molecule that can effectively combat a variety of viral infections.</p></div>","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2949866X23001326/pdfft?md5=8650c7f8b57320cf82e302dfab474ce1&pid=1-s2.0-S2949866X23001326-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139190100","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

In-silico screening and ADMET evaluation of therapeutic MAO-B inhibitors against Parkinson disease 针对帕金森病的治疗性 MAO-B 抑制剂的硅内筛选和 ADMET 评估

Intelligent Pharmacy Pub Date : 2024-08-01 DOI: 10.1016/j.ipha.2023.12.008

{"title":"In-silico screening and ADMET evaluation of therapeutic MAO-B inhibitors against Parkinson disease","authors":"","doi":"10.1016/j.ipha.2023.12.008","DOIUrl":"10.1016/j.ipha.2023.12.008","url":null,"abstract":"<div><p>MAOs are flavoenzymes that aid in the oxidative deamination of neurotransmitters such as dopamine, serotonin, and epinephrine. MAO inhibitors are antidepressants that act by inhibiting neurotransmitter breakdown in the brain and controlling mood. MAO inhibitors with the chlorophenyl-chromone-carboxamide structure have been shown in investigations to be extremely effective. The current study employs <em>in-silico</em> screening, MD simulation, and drug kinetics evaluation, all of which are evaluated using different criteria. The study comprised 37 ligands, and three stood out as the best, with greater binding scores above the threshold value. Docking analysis found that compound 34 had the highest docking score in the series (−13.60 kcal/mol) and interacted with the important amino acids TYR 435, CYS 397, CYS 172, PHE 343, TYR 398, and LYS 296 required for MAO inhibitory activity. The ADMET study revealed that the compounds had drug-like properties. The results of this study could be used to develop chromone drugs that target the MAO inhibitor. The top three ligands with the highest force and work were then simulated using molecular dynamics. The protein-ligand complexes had steady trajectories throughout the 100 ns simulation, according to the data. Furthermore, the drug likeliness predicted by ADMET analysis findings indicated that the top three lead compounds had strong inhibitory efficiency, superior pharmacokinetics, and were non-toxic under physiological settings. As a result, these compounds have the potential to be exploited as possible treatment medications for PD.</p></div>","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2949866X2300134X/pdfft?md5=b88f1e7421fb148fee5525b30af7fc14&pid=1-s2.0-S2949866X2300134X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139195474","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

Antimicrobial screening and molecular docking of synthesized 4,6-di(1H-indol-3-yl)-1,6-dihydropyrimidin-2-amine 合成的 4,6-二(1H-吲哚-3-基)-1,6-二氢嘧啶-2-胺的抗菌筛选和分子对接

Intelligent Pharmacy Pub Date : 2024-08-01 DOI: 10.1016/j.ipha.2024.01.002

引用次数: 0

Revolutionizing of Bioactive Natural Products in Prostate Cancer Research and Care: Promising Discoveries and Future Directions 生物活性天然产品在前列腺癌研究和治疗中的革命性应用：有希望的发现和未来方向

Intelligent Pharmacy Pub Date : 2024-07-01 DOI: 10.1016/j.ipha.2024.07.001

Konatham Teja Kumar Reddy, Karthickeyan Krishnan, Palani Shanmugasundaram, C. Ronald Darwin, Balaji Pandian, Saravanan Govindaraj, Priyanga Jaganath, Sridevi Ganesan

引用次数: 0

Development, Optimization, and in-vivo bioavailability study of Erlotinib Hydrochloride Loaded Microsponge for colon targeting 用于结肠靶向的盐酸厄洛替尼负载微海绵的开发、优化和体内生物利用度研究

Intelligent Pharmacy Pub Date : 2024-07-01 DOI: 10.1016/j.ipha.2024.07.002

Ayan Kumar Kar, B. Mahanti, Banhishikha Kar, Anupam Jana, Subhasis Chakrabarty, Smriti Singh, S. Majumdar

引用次数: 0

Design, Optimization, and Characterization of Zolmitriptan Loaded Liposomal Gels for Intranasal delivery for acute migraine therapy 用于急性偏头痛鼻内给药的佐米曲普坦脂质体凝胶的设计、优化和表征

Intelligent Pharmacy Pub Date : 2024-07-01 DOI: 10.1016/j.ipha.2024.07.003

A.K. Chettupalli, Sunand Katta, Mohd Vaseem Fateh, M. A. Haque, Daniel Kothapally, Dr Prasanth Damarasingu, Budumuru Padmasri, Palavalasa. Archana

引用次数: 0

Computational studies demonstrating dithymoquinone of Nigella sativa as a potential anti-dengue agent: Short review 计算研究证明黑麦草的二氢醌是一种潜在的抗登革热药：简短回顾

Intelligent Pharmacy Pub Date : 2024-06-01 DOI: 10.1016/j.ipha.2024.02.006

Miah Roney , Mohd Fadhlizil Fasihi Mohd Aluwi

引用次数: 0

Integrating technology and trust: Trailblazing role of AI in reframing pharmaceutical digital outreach 整合技术与信任：人工智能在重塑制药业数字推广中的开拓性作用

Intelligent Pharmacy Pub Date : 2024-06-01 DOI: 10.1016/j.ipha.2024.01.005

Shashi Verma , Ritesh Kumar Tiwari , Lalit Singh

{"title":"Integrating technology and trust: Trailblazing role of AI in reframing pharmaceutical digital outreach","authors":"Shashi Verma , Ritesh Kumar Tiwari , Lalit Singh","doi":"10.1016/j.ipha.2024.01.005","DOIUrl":"10.1016/j.ipha.2024.01.005","url":null,"abstract":"<div><h3>Background</h3><p>The growing significance of social media in commercial enterprises is bringing this theme to the attention of decision-makers. These days, businesses use Facebook, Twitter, and YouTube as part of their marketing strategies. This encourages communication between consumers and marketers. Similar communication tactics are used in the pharmaceutical sector. However, because this is a healthcare-related industry, there are a lot of rules that apply to it, especially to its marketing department.</p></div><div><h3>Purpose</h3><p>The purpose of this study is to assess the pharmaceutical industry's online presence on social media sites like Facebook, Twitter, and YouTube, as well as to describe the various digital engagement tactics that are employed.</p></div><div><h3>Conclusion</h3><p>The study's conclusions indicate that not all pharmaceutical businesses use social media, and that certain platforms are more popular than others. It's interesting to note that different social media platforms underwent different digital engagement techniques, and that the level of involvement was unrelated to the size of the companies. This study offers insights into the social media organization of pharmaceutical businesses and ostensibly supplies a framework and technique for further research in this area. Furthermore, a few of the constraints found offer guidance for future research directions.</p></div>","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2949866X24000054/pdfft?md5=79ea02eb5383d182dbe4722962b193cf&pid=1-s2.0-S2949866X24000054-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139540716","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

Recycled based nanomaterials (RNMs):Synthesis strategies, functionalization and advancement 再生纳米材料 (RNM)：合成策略、功能化和先进性

Intelligent Pharmacy Pub Date : 2024-06-01 DOI: 10.1016/j.ipha.2024.06.002

Tapasvi Gupta, Suman Sharma, Reetika Rawat, Shipra Sharma, Divyanshi Sharma, Divyanshi Sharma, Anshika Saxena

引用次数: 0