Intelligent Pharmacy最新文献

{"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 (pEC₅₀) of the newly designed compounds (ranging between 8.188 and 7.600) were better than that of the hit compound 21 with predicted activity (pEC₅₀) of 6.0101 and zanamivir (pEC₅₀ 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":"2 4","pages":"Pages 495-504"},"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}

{"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":"2 4","pages":"Pages 554-564"},"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}

{"title":"Antimicrobial screening and molecular docking of synthesized 4,6-di(1H-indol-3-yl)-1,6-dihydropyrimidin-2-amine","authors":"","doi":"10.1016/j.ipha.2024.01.002","DOIUrl":"10.1016/j.ipha.2024.01.002","url":null,"abstract":"<div><p>A variety of medicinal compounds, including 4,6-di(1H-indol-3-yl)-1,6-dihydropyrimidin-2-amine, were synthesized through a single-step, multicomponent, stepwise reaction. In this reaction, a mixture of 1H-indole-3-Carbaldehyde, 1-(1H-indol-3-yl) ethanone and guanidine nitrate in ethanol was refluxed. The synthesized compounds were characterized using ¹H NMR and ¹³C NMR studies and their antimicrobial activities against <em>Escherichia coli, Staphylococcus aureus, Aspergillus niger</em> and <em>Aspergillus flavus</em> were evaluated. Molecular docking analysis revealed specific amino acid residues (LEU704, GLY708, LEU707, GLN711, MET749, PHE764, VAL746, MET787, MET745, LEU873, HIS874, VA; 903, MET742, ILE898, MET895, ILE899, TRP741, THR877, P HE 876, LEU701, MET780) are involved in the interaction between androgen receptor and ligand. The optimal interaction and docking score were observed (7.0 ​kcal/mol).</p></div>","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":"2 4","pages":"Pages 571-577"},"PeriodicalIF":0.0,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2949866X24000029/pdfft?md5=c195c01359cdcf0d88ff908c9732fa77&pid=1-s2.0-S2949866X24000029-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139631755","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":"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":"2 4","pages":"Pages 528-539"},"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}

{"title":"Revolutionizing of bioactive natural products in prostate cancer research and care: Promising discoveries and future directions","authors":"Konatham Teja Kumar Reddy ,&nbsp;Karthickeyan Krishnan ,&nbsp;Palani Shanmugasundaram ,&nbsp;C. Ronald Darwin ,&nbsp;Balaji Pandian ,&nbsp;Saravanan Govindaraj ,&nbsp;Priyanga Jaganath ,&nbsp;Sridevi Ganesan","doi":"10.1016/j.ipha.2024.07.001","DOIUrl":"10.1016/j.ipha.2024.07.001","url":null,"abstract":"<div><div>Globally, prostate cancer (PCa) is one of the most common cancers to strike men. Diet and lifestyle appear to have a significant impact on PCa biology and carcinogenesis. PCa is the major reason of death by cancer in men. Anti-PCa qualities like growth of tumor inhibition, induction of cell death, and angiogenesis and metastasis inhibition have all been studied in depth. Phytochemicals have been demonstrated to target androgen receptor (AR) signaling as well as PCa stem cells in a selection of investigations. Marine compounds have shown potential in the treatment of PCa. It is discussed in this article, some of the most promising bioactive natural and marine compounds for PCa prevention and treatment, as well as their specific methods of action. An emphasis on specific medicine is one of the future directions in the revolutionization of bioactive natural ingredients for PCa research and therapy. Advances in nanotechnology can enhance the bioavailability and specificity of bioactive substances for cancer cells, maximizing their therapeutic potential and enhancing patient treatment. Bioactive natural compounds represent an innovative field in the study and treatment of PCa. Promising results point to their potential to block cancer pathways and improve on already effective therapeutic approaches. As we advance, modified medicine, nanotechnology, and genomics methods will be fundamental in maximizing the efficacy of these natural substances and ultimately changing the treatment of PCa. But in order to close the gap between exciting findings and therapeutic application, more study, clinical trials, and effective activities are essential.</div></div>","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":"2 6","pages":"Pages 830-845"},"PeriodicalIF":0.0,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141706308","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":"Development, Optimization, and in-vivo bioavailability study of Erlotinib Hydrochloride Loaded Microsponge for colon targeting","authors":"Ayan Kumar Kar, B. Mahanti, Banhishikha Kar, Anupam Jana, Subhasis Chakrabarty, Smriti Singh, S. Majumdar","doi":"10.1016/j.ipha.2024.07.002","DOIUrl":"https://doi.org/10.1016/j.ipha.2024.07.002","url":null,"abstract":"","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":"38 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141715266","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design, Optimization, and Characterization of Zolmitriptan Loaded Liposomal Gels for Intranasal delivery for acute migraine therapy","authors":"A.K. Chettupalli, Sunand Katta, Mohd Vaseem Fateh, M. A. Haque, Daniel Kothapally, Dr Prasanth Damarasingu, Budumuru Padmasri, Palavalasa. Archana","doi":"10.1016/j.ipha.2024.07.003","DOIUrl":"https://doi.org/10.1016/j.ipha.2024.07.003","url":null,"abstract":"","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":"12 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141709509","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Recycled based nanomaterials (RNMs):Synthesis strategies, functionalization and advancement","authors":"Tapasvi Gupta ,&nbsp;Suman Sharma ,&nbsp;Reetika Rawat ,&nbsp;Shipra Sharma ,&nbsp;Divya Sharma ,&nbsp;Divyanshi Sharma ,&nbsp;Anshika Saxena","doi":"10.1016/j.ipha.2024.06.002","DOIUrl":"10.1016/j.ipha.2024.06.002","url":null,"abstract":"<div><h3>Background</h3><div>A large amount of waste has been produced by urbanization, industrial growth and global overpopulation. This is observed as a major global issue in need of immediate attention. Furthermore, the whole medicine and healthcare system has been impacted by the advancements in the realm of biomedicine. This has made it possible to significantly improve the results of biological approaches for the early diagnosis and treatment of various illnesses.</div></div><div><h3>Purpose</h3><div>Various recycled nanomaterials (RNMs) have been developed specifically for biomedical applications including vaccines, medication delivery and imaging modalities. RNMs are prepared with various wastes and offer a cutting-edge strategy for avoiding harmful environmental effects as well as implementing a circular economy, which is essential for achieving sustainable growth. Additionally, these can also be employed as a novel, safe substitute with exceptional potential for numerous biomedical uses.</div></div><div><h3>Conclusion</h3><div>This review highlights the properties of biomedical recycled nanomaterials and their potential applications in the early detection and prevention of various diseases. The therapeutic actions of these materials include antimicrobial, anticancer, and antioxidant properties, and their use as nanodrugs and nano-vaccines is also discussed. The design of RNMs is constantly improving, expanding their therapeutic applications for precision medicine.</div></div>","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":"2 6","pages":"Pages 821-829"},"PeriodicalIF":0.0,"publicationDate":"2024-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141411584","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":"Artificial intelligence and internet influence on drug utilization: Exploring self-medication trends in South Indian pharmacy students","authors":"B.S. Nikitha,&nbsp;K. Roopa,&nbsp;Shababiang L. Kynshi,&nbsp;Riya Singh Chauhan,&nbsp;B.S. Girish,&nbsp;R. Srinivasan","doi":"10.1016/j.ipha.2024.06.001","DOIUrl":"10.1016/j.ipha.2024.06.001","url":null,"abstract":"<div><h3>Background</h3><div>Self-medication refers to usage of drugs by population to cure self-diagnosed medical illnesses or symptoms without seeking medical advice. AI has become the prevailing technology in recent times, experiencing significant growth. Following the COVID-19 pandemic, there has been a surge in AI adoption, driven by concerns about visiting hospitals. Despite awareness of its potential drawbacks, relying on AI and online resources for medical and therapeutic purposes has become widespread.</div></div><div><h3>Objectives</h3><div>This study determines the use of AI and Internet in self-medication as well as perceives the knowledge, attitudes, and self-medication practices among south Indian Pharmacy students.</div></div><div><h3>Methods</h3><div>This is a cross-sectional study that included pharmacy students to evaluate the trends and practices of self-medication. A self-designed questionnaire was adopted that contained four sections including Consent, demographic details, AI in medications, Knowledge-Attitude-Practice sections. The data was collected both manually and via e-links.</div></div><div><h3>Results</h3><div>The study included a total of 527 participants, among which 278 (52.8%) were females. 472 (89.56%) used internet and AI for diagnosing their condition, whereas 396 (75.14%) used to self-medicate. 315 (59.8%) had good knowledge and 521 (98.9%) exhibited positive attitude towards self-medication. The practice of self-medication was high – 217 (41.2%) practiced self-medication within one month, 149 (28.3%) within two or three months, 101 (19.2%) within 6 months and 60 (11.4%) practiced a year ago.</div></div><div><h3>Conclusion</h3><div>The study participants used more internet and AI for self-diagnosing as well as self-medicating than consulting the medical professionals. Majority had good knowledge and positive attitude with high prevalence of self-medication practices. Self-medication awareness and public health education has to be carried out in order to avoid unexpected reactions by self-medications.</div></div>","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":"2 6","pages":"Pages 814-820"},"PeriodicalIF":0.0,"publicationDate":"2024-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703091","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 studies demonstrating dithymoquinone of Nigella sativa as a potential anti-dengue agent: Short review","authors":"Miah Roney ,&nbsp;Mohd Fadhlizil Fasihi Mohd Aluwi","doi":"10.1016/j.ipha.2024.02.006","DOIUrl":"10.1016/j.ipha.2024.02.006","url":null,"abstract":"<div><p>Dengue is acute tropical infectious illness, which is spread by mosquitoes, has presented a significant threat to public health worldwide. Unfortunately, there are no drugs that have been clinically proven to be effective at treating or preventing dengue. The development of some drugs is significantly hampered by our incomplete understanding of dengue pathogenesis. This short review provides a brief description of potential action against DENV of dithymoquinone to develop an anti-DENV inhibitor. In-vitro, in-vivo and clinical trials are required to establish the effectiveness and safety of dithymoquinone as an anti-dengue therapy, even though computational studies have demonstrated antiviral activity against DENV.</p></div>","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":"2 3","pages":"Pages 335-338"},"PeriodicalIF":0.0,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2949866X24000297/pdfft?md5=d5d6414aa3c39298d4774c997fe4538d&pid=1-s2.0-S2949866X24000297-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140464943","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}