Current drug discovery technologies最新文献

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Antibacterial Investigation of Saharan Propolis Coating on Conventional Surgical Threads. 撒哈拉蜂胶涂层在常规手术螺纹上的抗菌研究。
Current drug discovery technologies Pub Date : 2025-07-29 DOI: 10.2174/0115701638388845250713160905
Salima Bacha, Moussa Ahmed, Baghdad Khiati
{"title":"Antibacterial Investigation of Saharan Propolis Coating on Conventional Surgical Threads.","authors":"Salima Bacha, Moussa Ahmed, Baghdad Khiati","doi":"10.2174/0115701638388845250713160905","DOIUrl":"https://doi.org/10.2174/0115701638388845250713160905","url":null,"abstract":"<p><strong>Background: </strong>Conventional surgical threads (CST) are often colonized with drug-resistant polymicrobial biofilms.However, such bioactive agent-incorporated CST are needed to solve this problem.The aim of this study was to develop a coating for CST consisting of the antibacterial Etha-nolic Extract of Sahara Propolis (EESP) as a release topical delivery system for treating wounds, characterize the EESP and study the release profiles and antibacterial activity of EESP-CST against S. aureus and P. aeruginosa.</p><p><strong>Methods: </strong>The chemical profiles of the samples were assessed by X-ray powder diffraction (XRD), Fourier-transform infrared (FT-IR) and 1H and 13C nuclear magnetic resonance (NMR) spectroscopy. The release profiles were measured in Mueller-Hinton broth (MHB) with different time 0, 30, 45, 60, 90min and 24h. Antibacterial activity was carried out through the agar diffusion method in Mueller-Hinton Agar (MHA).</p><p><strong>Results: </strong>According to the FTIR, 1H and 13C NMR analysis, the EESP through its various peaks and the various functional groups were detected. Besides, the propolis powder showed a very low degree of crystalline material (amorphous structure) as observed by X-ray powder diffraction. Exposure to EESP-CST short-term resulted in a significant reduction in absorbance at 90 min of exposure for S. aureus in MHB. In addition, the EESP-CST has not shown any significant reduction in absorbance after on for P. aeruginosa in absorbance at 90 min. However, its antibacterial ability gradually de-creases after 90 min for the two bacteria tested. In MHA the zone of inhibition assay documented a efficacy of EESP-CST against S. aureus over 24 hours. But, adherence of the colony to the surface of EESP-CST was observed for P. aeruginosa.</p><p><strong>Conclusion: </strong>These results supported that the EESP-CST was successful in inhibiting the growth of S. aureus. on short-term in a liquid culture assay. Therefore, EESP-CST as a prevention of wound infections and can be an appropriate candidate for more clinical investigations.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144755483","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}
引用次数: 0
The Economics of Drug Development: A Comparison Between Orphan and Non-Orphan Drugs. 药物开发的经济学:孤儿药与非孤儿药的比较。
Current drug discovery technologies Pub Date : 2025-07-29 DOI: 10.2174/0115701638379700250713040806
Virendra S Gomase, Rupali Sharma, Satish Sardana, Suchita P Dhamane
{"title":"The Economics of Drug Development: A Comparison Between Orphan and Non-Orphan Drugs.","authors":"Virendra S Gomase, Rupali Sharma, Satish Sardana, Suchita P Dhamane","doi":"10.2174/0115701638379700250713040806","DOIUrl":"https://doi.org/10.2174/0115701638379700250713040806","url":null,"abstract":"<p><strong>Introduction: </strong>Drug development costs for orphan and non-orphan drugs range greatly because of variations in market size, legal constraints, and financial incentives. In order to overcome tiny patient populations and high per-patient costs, orphan drugs that target rare diseases frequently need customized techniques. Since non-orphan drugs are intended for larger populations, they require more thorough clinical trials and fierce rivalry in the market.</p><p><strong>Materials and methods: </strong>Clinical trial data for orphan and non-orphan drugs authorized between 2010 and 2020 were compared in terms of cost in this study. Trial duration, overall development expenditures, and per-patient costs were important criteria. To estimate cost components, secondary data sources such as industry reports and regulatory filings were consulted. Significant cost drivers and variations were found using statistical analysis.</p><p><strong>Results: </strong>The study show the orphan pharmaceuticals had generally lower overall clinical development costs, the cost per patient was much higher than that of non-orphan drugs. Financial incentives including tax credits and accelerated regulatory processes helped orphan drug trials save money overall. However, non-orphan drugs required more extensive safety and efficacy evaluations and larger Phase III trials, their costs were higher.</p><p><strong>Conclusion: </strong>The study emphasizes orphan and non-orphan drugs have different clinical cost structures and economic trade-offs. The necessity for sustainable financing options is highlighted by the high costs per patient, even as regulatory incentives successfully lower barriers for orphan drug research. The economic impact of drug research costs on various stakeholders, including drug companies, physicians, and lawmakers, enables them to make sound choices regarding resource allocation and investments in drug development. Policymakers and industry stakeholders can use these data to help create fair and effective frameworks for drug development.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144755484","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}
引用次数: 0
Edible Vaccines: A Paradigm Shift in Vaccine Delivery and Global Health Solutions. 可食用疫苗:疫苗交付和全球健康解决方案的范式转变。
Current drug discovery technologies Pub Date : 2025-07-22 DOI: 10.2174/0115701638387036250707123940
Gulpreet Mehra, Anjana Sharma, Nitin Sharma
{"title":"Edible Vaccines: A Paradigm Shift in Vaccine Delivery and Global Health Solutions.","authors":"Gulpreet Mehra, Anjana Sharma, Nitin Sharma","doi":"10.2174/0115701638387036250707123940","DOIUrl":"https://doi.org/10.2174/0115701638387036250707123940","url":null,"abstract":"<p><p>Edible vaccines represent a revolutionary approach to immunization, leveraging genet-ically modified plants to produce antigens that elicit immune responses when consumed. This novel strategy addresses several limitations of traditional vaccines, particularly in resource-limited settings, by eliminating the need for cold-chain logistics and skilled healthcare personnel for administration. Edible vaccines can enhance patient compliance, especially among children, by providing a non-invasive method of immunization. Recent advancements have demonstrated the potential of edible vaccines to prevent various infectious diseases. However, challenges remain, including the risk of immune tolerance, variability in antigen dosage, and regulatory hurdles. This review highlights the mechanisms of antigen expression in edible vaccine platforms, engineering strategies to enhance sta-bility and efficacy, and recent clinical trials that underscore their potential impact on global health initiatives.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144692812","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}
引用次数: 0
Advancements in Drug Discovery Techniques for Cancer Treatment: Clinical Progress and Future Directions. 癌症治疗药物发现技术的进展:临床进展和未来方向。
Current drug discovery technologies Pub Date : 2025-07-17 DOI: 10.2174/0115701638365059250707070424
Rachana Choudhary, Neetu Das, Bhuneshwari Nayak, Rachana Tiwari, Ananya Malekar, Vaibhavi Sahare
{"title":"Advancements in Drug Discovery Techniques for Cancer Treatment: Clinical Progress and Future Directions.","authors":"Rachana Choudhary, Neetu Das, Bhuneshwari Nayak, Rachana Tiwari, Ananya Malekar, Vaibhavi Sahare","doi":"10.2174/0115701638365059250707070424","DOIUrl":"https://doi.org/10.2174/0115701638365059250707070424","url":null,"abstract":"<p><p>Cancer has emerged as one of the most pressing public health issues in the world and has led to extensive research in novel treatment techniques. Among them, cancer treatment strategies targeting disease-specific pathways have become a focus area. Targeted therapy, based on the premise that tumor cells rely on specific biological pathways, which drugs can block, has dramatically im-proved therapeutic outcomes with reduced systemic toxicity. Molecule targeted treatment that in-cludes interference with signaling pathway through the small molecule medication, or therapeutic monoclonal antibody, has exceptional anti-cancer effect on most different cancer types that it is pri-marily prescribed as front-line treatment at this time; and, instead of chemotherapy and conventional therapy treatment, it entails less side-effect risk and the benefit of delivering the killing to cancer cells as it should: namely, far better anti-cancer efficacy. The main problems in conducting molecular targeted therapies include rapid induction of drug-resistant states. For addressing this issue, research-ers have taken up many approaches, which include combination therapy, next-generation targeted agents, and adaptive therapy. This review provides a comprehensive overview of the recent advances in targeted therapeutic medications, classifies them, and provides a short description of the target kinases along with mechanisms of action. Clinical examples of targeted therapies are provided and discussed along with potential future research areas. This article also brings to the discussion the need to further investigate mechanisms that would aid in making anti-cancer treatment more efficient, which includes emerging technologies such as nanomedicine, precision oncology, and personalized therapies, making the future bright for cancer care.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144677050","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}
引用次数: 0
Recent Advancement in Drug Delivery Systems for the Treatment of Rheumatoid Arthritis. 类风湿性关节炎药物输送系统的研究进展。
Current drug discovery technologies Pub Date : 2025-07-11 DOI: 10.2174/0115701638376838250701221200
Neelesh Singh, Rajesh Choudhary
{"title":"Recent Advancement in Drug Delivery Systems for the Treatment of Rheumatoid Arthritis.","authors":"Neelesh Singh, Rajesh Choudhary","doi":"10.2174/0115701638376838250701221200","DOIUrl":"https://doi.org/10.2174/0115701638376838250701221200","url":null,"abstract":"<p><p>Rheumatoid arthritis (RA) is an autoimmune disease that features chronic inflammation of the joints, destruction of the synovial tissue, and progressive disability. Traditional treatments with disease-modifying antirheumatic drugs (DMARDs), nonsteroidal anti-inflammatory drugs (NSAIDs), and glucocorticoids are usually linked to systemic side effects and low therapeutic effi-cacy. Drug delivery systems based on nanotechnology have been presented as a valuable strategy for the improvement of drug bioavailability, toxicity decrease, and targeted treatment of RA. This review discusses the latest developments in nanotechnology-based drug delivery systems, such as liposomes, niosomes, nanoemulsions, solid lipid nanoparticles, ethosomes, and transferosomes, focusing specif-ically on transdermal drug delivery systems (TDDS). These nanocarriers provide long-term release of the drug, enhanced permeability, and enhanced therapeutic activity by more targeted delivery to inflamed areas. In addition, the combination of combination therapy, co-delivery approaches, and phototherapy has also exhibited synergistic effects to evade drug resistance and improve anti-inflam-matory activity. Despite these developments, formulation stability, industrial manufacturing, and clinical translation remain critical challenges. Additional studies and clinical evidence are required to maximize nanotechnology-based therapies and integrate them into RA therapy.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144639015","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}
引用次数: 0
Theranostic Applications of Microrobots: Integrating Diagnostics and Precision Drug Delivery. 微型机器人的治疗应用:集成诊断和精确给药。
Current drug discovery technologies Pub Date : 2025-07-11 DOI: 10.2174/0115701638375694250703160236
Pushpender Sharma, Chirag Jain, Shikha Baghel Chauhan, Indu Singh
{"title":"Theranostic Applications of Microrobots: Integrating Diagnostics and Precision Drug Delivery.","authors":"Pushpender Sharma, Chirag Jain, Shikha Baghel Chauhan, Indu Singh","doi":"10.2174/0115701638375694250703160236","DOIUrl":"https://doi.org/10.2174/0115701638375694250703160236","url":null,"abstract":"<p><p>A game-changing strategy in precision medicine is theranostics, which is the combination of diagnostics and treatments on one platform. Microrobots have drawn a lot of interest as promising agents in theranostic applications because of their small size, agility, and multifunctionality. This anal-ysis highlights the potential of microrobots to transform illness management by examining how they can integrate precise medicine delivery and diagnostic capabilities. Advanced features like imaging for focused diagnostics, payload delivery for precision therapies, and biosensing for real-time disease monitoring can be built into microrobots. These microrobots can navigate intricate biological environ-ments and provide localized intervention at the cellular and subcellular levels. They are propelled by external pressures such as magnetic fields or biological mechanisms. Recent advancements in micro-robots, including biocompatible polymers and stimuli-responsive systems, offer potential for early dis-ease identification and targeted drug release in neurological, cardiovascular, and malignant diseases. Along with solutions, issues like scalability, regulatory approval, and biocompatibility are also cov-ered. With an emphasis on their role in influencing the development of integrated healthcare solutions, this paper offers a thorough summary of technological developments and potential applications of mi-crorobots in theranostics. The study authors examined databases such as PubMed, Scopus, Google Scholar, and Web of Science for peer-reviewed articles published within the last 10 years on theranostic microrobots, diagnostic tools, drug delivery systems, and precision medicine. It comprised empirical research on microrobot design, functioning, therapeutic applications, diagnostic capabilities, treatment results, and safety profiles. This methodical methodology found patterns, gaps, and advances in the discipline.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144639016","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}
引用次数: 0
Diverse Biological Activity of Pyrimidine Derivatives: A Review. 嘧啶衍生物的多种生物活性研究进展
Current drug discovery technologies Pub Date : 2025-07-01 DOI: 10.2174/0115701638376725250619201905
Anjali, Sumitra Nain
{"title":"Diverse Biological Activity of Pyrimidine Derivatives: A Review.","authors":"Anjali, Sumitra Nain","doi":"10.2174/0115701638376725250619201905","DOIUrl":"https://doi.org/10.2174/0115701638376725250619201905","url":null,"abstract":"<p><p>Nowadays, a wide range of aromatic heterocyclic compounds are employed as therapeutics. Among these, pyrimidine is a well-known nucleus with two nitrogen atoms at the first and third positions of six-membered rings, with the chemical formula C4H4N2. In 1885, a physicist named Pinner coined the term \"pyrimidine,\" which originates from \"pyridine\" and \"amidine.\" Pyrimidine and its substituents have a variety of pharmacological and biological features. Research, drug discovery, and screening utilise the potential of this chemical substance. Significant therapeutic features such as antihypertensive, antimicrobial, anti-inflammatory, antimalarial, antihistaminic, sedatives and hypnotics, anticancer, and anti-human immunodeficiency virus (HIV) can be seen in the pyrimidine- containing compounds, as demonstrated by the literature. Search engines like Google, Google Scholar, ResearchGate, and ScienceDirect were used to obtain the information. In the future, in addition to helping with drug design and the development of pyrimidine derivatives as therapeutic drugs, this review paper offers insight into the different biological responses of compounds generated from pyrimidine.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144556235","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}
引用次数: 0
Advances in Periodontal Therapy: A Comprehensive Review of In-Situ Forming Dental Cements for Effective Pocket Filling. 牙周治疗进展:原位成形牙水泥有效充填牙袋的综述。
Current drug discovery technologies Pub Date : 2025-06-27 DOI: 10.2174/0115701638353043250613185624
Anuj Kumar, Anurag Verma, Phool Chandra, Vaibhav Rastogi
{"title":"Advances in Periodontal Therapy: A Comprehensive Review of In-Situ Forming Dental Cements for Effective Pocket Filling.","authors":"Anuj Kumar, Anurag Verma, Phool Chandra, Vaibhav Rastogi","doi":"10.2174/0115701638353043250613185624","DOIUrl":"https://doi.org/10.2174/0115701638353043250613185624","url":null,"abstract":"<p><p>Fifty percent of people worldwide suffer from periodontitis, a chronic inflammation of the soft tissue that surrounds the teeth. Effective filling of dental pockets is paramount for successful treatment outcomes in periodontal therapy. This review examines all the important aspects of in situ-forming dental cement for filling dental pockets. It focuses on the effectiveness of in-situ forming dental cement in filling periodontal pockets, the conditions necessary for their retention, their inter-action with the periodontal environment, and their potential performance in clinical practice. Through an in-depth analysis of current literature and clinical evidence, this review highlights the promising role of in-situ forming dental cement in enhancing periodontal therapy outcomes. The effectiveness of various filling systems, such as thermosensitive hydrogels, in-situ gel systems, microparticulate systems, and in-situ forming implants, is critically examined in this study. The advantages and dis-advantages of each system are thoroughly examined, with a focus on their clinical uses and efficacy in the treatment of periodontitis. It explains the essential requirements for these cements in the peri-odontal environment, such as low viscosity for simple administration, the right setting time for sta-bility, and regulated drug release mechanisms to sustain therapeutic concentrations over time. Along-side issues with formulation stability and biocompatibility, the suitability of these materials for the unique conditions present in periodontal pockets is assessed. In order to optimize these materials for better therapeutic effects and enhanced outcomes for patients in periodontal therapy, this study out-lines potential directions for future research. It highlights the potential of in-situ forming dental ce-ment to transform periodontal treatment by combining recent research findings with practical appli-cations.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144531854","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}
引用次数: 0
In Silico Prediction of Human Intestinal Permeability (Caco-2) using QSPR Modelling for Efficient Drug Discovery. 利用QSPR模型预测人体肠道通透性(Caco-2),用于有效的药物发现。
Current drug discovery technologies Pub Date : 2025-06-16 DOI: 10.2174/0115701638360381250604034810
Aayush Chowdhury, Sayantani Garai, Dipro Mukherjee, Bandita Dutta, Rina Rani Ray, Debasmita Bhattacharya, Dibyajit Lahiri, Moupriya Nag
{"title":"In Silico Prediction of Human Intestinal Permeability (Caco-2) using QSPR Modelling for Efficient Drug Discovery.","authors":"Aayush Chowdhury, Sayantani Garai, Dipro Mukherjee, Bandita Dutta, Rina Rani Ray, Debasmita Bhattacharya, Dibyajit Lahiri, Moupriya Nag","doi":"10.2174/0115701638360381250604034810","DOIUrl":"https://doi.org/10.2174/0115701638360381250604034810","url":null,"abstract":"<p><strong>Background: </strong>The quantitative structure-property relationship (QSPR) modelling can be helpful in the in-silico prediction and pre-determination of the drug permeability values of a large number of compounds through human intestinal enterocytes for screening of potential candidate drugs, thereby enhancing oral drug development.</p><p><strong>Methods: </strong>The present study involved the development of a regression-based QSPR model for the prediction of Caco-2 cell-permeability values of compounds. The training of the model was carried out on a novel large dataset of 1272 compounds with 30 selected 2D descriptors.</p><p><strong>Results: </strong>An R2 value of 0.96 suggested that the model was significant. Finally, the model was applied in the virtual screening of 49,430 potential compounds of the CAS database of antiviral compounds, among which the model successfully screened 100 compounds as potential leads, with 96 compounds falling within the Applicability Domain (AD).</p><p><strong>Conclusion: </strong>The present study highlights in-silico screening, which could be beneficial for the early stages of drug development.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144328190","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}
引用次数: 0
Computational Investigation of Phytochemicals Targeting Isocitrate Lyase to Inhibit Mycobacterium tuberculosis. 植物化学物质靶向异柠檬酸裂解酶抑制结核分枝杆菌的计算研究。
Current drug discovery technologies Pub Date : 2025-06-16 DOI: 10.2174/0115701638364461250603050239
Mandeep Chouhan, Mukesh Kumar, Richa Mishra, Saurabh Gupta, Prashant Kumar Tiwari, Sarvesh Rustagi, Kuldeep Sharma, Deependra Pratap Singh, Sanjay Kumar
{"title":"Computational Investigation of Phytochemicals Targeting Isocitrate Lyase to Inhibit Mycobacterium tuberculosis.","authors":"Mandeep Chouhan, Mukesh Kumar, Richa Mishra, Saurabh Gupta, Prashant Kumar Tiwari, Sarvesh Rustagi, Kuldeep Sharma, Deependra Pratap Singh, Sanjay Kumar","doi":"10.2174/0115701638364461250603050239","DOIUrl":"https://doi.org/10.2174/0115701638364461250603050239","url":null,"abstract":"<p><strong>Introduction: </strong>The global burden of tuberculosis (TB) remains a major concern for society that is worsening day by day with the emergence of drug-resistant TB as well as risks associated with latent TB. Isocitrate lyase (ICL) has been shown as a potential target that plays a role in the la-tent/dormant stage of M. tuberculosis. Several inhibitors against ICL have been designed and tested, which have various side effects.</p><p><strong>Methodology: </strong>This study focuses on the phytochemicals from plant extracts, which have anti-tuber-cular properties. A total of 1413 phytochemicals were virtually screened against ICL to identify the promising therapeutic compounds. The top four lead phytochemicals were selected based on their binding energy and subjected to redocking and intermolecular interaction analysis. These results were further validated through 100 ns MD simulation to check the stability of these complexes. The find-ings of these complexes were compared to the reference compound VGX.</p><p><strong>Results: </strong>The top selected compound viz., Allantoin, Gallic acid, Citric acid, and 3,5-Dihydroxyben-zoic acid from virtual screening result displayed better docking score ranging from -8 kcal/mol to -7.2 kcal/mol than the reference compound VGX (-7.5 kcal/mol). Moreover, during the MD simula-tion analysis, gallic acid exhibited greater stability compared to all other compounds, including the reference compound.</p><p><strong>Conclusion: </strong>Among selected phytochemicals, gallic acid exhibited highest stability and binding af-finity within the active site of ICL as compared to previously identified compounds, which suggests that it is as potential candidate against ICL. That can be used for further in vitro and in vivo studies to evaluate its effectiveness against TB.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144328189","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}
引用次数: 0
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