Current drug discovery technologies最新文献

{"title":"Revolutionizing Drug Development: Harnessing Artificial Intelligence in Pharmaceutical Sciences.","authors":"Samaresh Pal Roy, Sunil Kumar Kadiri, Suchismita Bhowmik, Vimal Patel, Lokesh Deb, Prashant Tiwari","doi":"10.2174/0115701638343448250207053913","DOIUrl":"https://doi.org/10.2174/0115701638343448250207053913","url":null,"abstract":"<p><p>The integration of artificial intelligence (AI) in pharmaceutical sciences marks a signifi-cant milestone in the field of drug discovery and development, presenting unique prospects for crea-tivity and productivity. This review article delves into the significant impact of AI on contemporary pharmaceutical practices, highlighting its incorporation in different phases of drug discovery and personalized medicine. Our goal is to offer a thorough analysis of the current landscape of AI appli-cations in the field, outline the extent of recent progress, and explore the obstacles and potential future paths for AI technologies. Significant advancements have been made in the drug development pro-cess, resulting in cost reduction and improved drug efficacy and safety profiling. In order to fully harness its potential, the various obstacles involved in the integration of AI must be overcome. These include ensuring the quality of data, navigating through regulatory requirements, and addressing eth-ical considerations. This review provides a comprehensive analysis of AI techniques, discussing the strengths and limitations of current technologies and identifying emerging trends that could poten-tially shape future pharmaceutical landscapes. Exploring the far-reaching effects of AI on healthcare, economics, and ethics, this analysis offers valuable insights into the potential of AI-driven strategies to revolutionize healthcare, making it more individualized and efficient. In the end, this review seeks to provide guidance to stakeholders in understanding the intricacies of AI in pharmaceutical sciences and utilizing its potential to improve patient outcomes.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143434774","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":"Molecular Modeling Studies and Synthesis of Isocryptolepine Derivatives as Antimalarial Using Docking, CoMFA, CoMSIA, and HQSAR.","authors":"Shourya Pratap, Abhilasha Mittal, Sambit Kumar Parida","doi":"10.2174/0115701638333384250117165601","DOIUrl":"https://doi.org/10.2174/0115701638333384250117165601","url":null,"abstract":"<p><strong>Background: </strong>Our research highlights the synthesis of newer antimalarial compounds using molecular modeling studies.</p><p><strong>Objective: </strong>The study investigates a series of isocryptolepine derivatives from previous literature, focusing on their biological activities as antimalarial agents.</p><p><strong>Methods: </strong>Computational methods such as molecular docking and QSAR were employed to gain insights into the interaction between the synthesized compounds and the target enzyme PfDHFR-TS.</p><p><strong>Results: </strong>Molecular docking studies helped to identify key binding interactions, supporting the design of more effective compounds. Using CoMFA and CoMSIA, the study explored steric, electrostatic, and hydrogen-bonding fields, providing a quantitative structure-activity relationship (QSAR) for 49 compounds.</p><p><strong>Conclusion: </strong>The CoMFA model yielded strong predictive r² values of 0.971, while the CoMSIA model highlighted the significance of hydrophobic and hydrogen bond interactions. These findings inform the design of novel isocryptolepine derivatives with improved antimalarial activity.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-01-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143054637","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":"A Review of the Antiviral Activity of Berberine.","authors":"Fatemeh Forouzanfar, Zahra Meshkat","doi":"10.2174/0115701638360834250113111936","DOIUrl":"https://doi.org/10.2174/0115701638360834250113111936","url":null,"abstract":"<p><p>Berberine is an isoquinoline alkaloid with strong pharmacological activity such as analgesic, antioxidant, neuroprotective, antivirus, anti-inflammatory, anti-seizure, anti-obesity, and hypolipidemic effects. Accumulated evidence indicates berberine plays an inhibitory role against infection of numerous viruses, including human immunodeficiency virus, respiratory syncytial virus, hepatitis C virus, human papillomavirus, human cytomegalovirus, and influenza virus. Berberine's antiviral action has shown promise, making it a viable option for synergistically enhancing the inhibitory effect of current antiviral medicines. This review provides an overview of prior berberine antiviral studies to prepare for its potential use as a natural antiviral agent in future research.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143034780","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":"Renal Impairment Caused by Statins in Rats Can Be Restored by Thymoquinone.","authors":"Sherif S Hassan, Charity Thomann, Shaimaa Amin, Magdy Youakim, Ehab A A El-Shaarawy, Sara Shawky Ibrahim","doi":"10.2174/0115701638333036250106040617","DOIUrl":"https://doi.org/10.2174/0115701638333036250106040617","url":null,"abstract":"<p><strong>Background: </strong>Atorvastatin (ATO) is an HMG-CoA reductase inhibitor used to lower blood cholesterol, but it causes renal injury in high doses. Thymoquinone (TQ), is a natural antioxidant that has been shown to protect the kidney through its anti-inflammatory, antioxidant, & antiapoptotic, effects.</p><p><strong>Objective: </strong>The current study aimed to investigate whether posttreatment TQ could reverse ATOinduced renal injury, and the possible mechanism of action by which TQ produced such an effect.</p><p><strong>Methods: </strong>Forty adult male rats were divided into 4 groups: (control; TQ-treated; ATO-treated; ATO plus TQ-treated). Blood and kidney tissue samples were tested for kidney functions, oxidative stress and apoptosis markers, and morphometric analyses of the histopathological and ultrastructural evaluations. Statistical analyses were done using JASP, Shapiro-Wilk, and Levene's test. ANOVA and Kruskal-Wallis tests were done to determine differences between groups. The significance level was set at p<.05.</p><p><strong>Results: </strong>The ATO-treated group showed abnormal outcome measures including kidney functions, oxidative stress and apoptotic markers, and morphometric analyses of the histopathological and ultrastructural findings. Post-treatment TQ improved all outcome measures.</p><p><strong>Conclusion: </strong>Posttreatment TQ could reverse oxidative stress-induced renal injury produced by highdose ATO, suggesting a potential clinical application in patients with renal insufficiency with hypercholesterolemia.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143034785","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":"Peptic Ulcer Disease: A Comprehensive Review on Conventional Therapy and Herbal Treatment.","authors":"Vijay Kumar, Vrinda Goel, Sakshi Bajaj, Kalpana Garg, Anurag Bhargava, Ashwani K Dhingra","doi":"10.2174/0115701638332791250109044742","DOIUrl":"https://doi.org/10.2174/0115701638332791250109044742","url":null,"abstract":"<p><p>Still today, peptic ulcer disease (PUD) is a major digestive illness that affects millions of people around the world every year. This study looks at both traditional and herbal ways of treating PUD, focusing on how they work, how well they work, and whether they can work together. Pharmaceuticals like antibiotics, proton pump inhibitors (PPIs), and H2-receptor antagonists are common ways to treat the condition. In more serious cases, surgery may also be an option. The use of medical plants in phytotherapy, an herbal treatment, has shown promise in helping people with PUD deal with their symptoms and speed up the healing of ulcers. Citrus maxima (Pomelo), a plant in the Rutaceae family, may be able to help treat PUD because it has functional and antioxidant properties. In addition, studies on how well different plants treat PUD have shown that they have anti-inflammatory and cytoprotective qualities. Also, the parts of photosynthesis that plants use contain many beneficial substances that might help with the treatment of PUD. This all-around method would deal with many pathogenic pathways at the same time. More study needs to be done to learn more about how herbal therapies can be used to treat PUD and how they can be combined with other common treatments.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143026123","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":"<i>In silico</i> Profiling and Pharmacokinetic Modelling of Olivetol: Evaluating its Potential as a Therapeutic Agent for Diabetic Wound Healing.","authors":"Nirenjen Shanmugasundaram, Narayanan Jayasankar","doi":"10.2174/0115701638332872240922184903","DOIUrl":"10.2174/0115701638332872240922184903","url":null,"abstract":"<p><strong>Background: </strong>Diabetic wound healing poses a significant challenge due to the intricate disruptions in cellular and molecular processes induced by hyperglycaemia, leading to delayed or impaired tissue repair. Computational techniques offer a promising avenue for unravelling the complexities of diabetic wound healing by elucidating the molecular mechanisms involved.</p><p><strong>Methodology: </strong>This study utilized <i>in silico</i> molecular docking and dynamics simulations to explore the potential therapeutic effectiveness of olivetol, a phenolic compound, in the context of diabetic wound healing. Furthermore, computational methodologies, encompassing pkCSM, Swiss ADME, OSIRIS® property explorer, PASS online web resource, and MOLINSPIRATION® software, were employed to forecast the pharmacokinetic properties, biological actions, and in vitro analyses, such as MTT and scratch assays, to evaluate the therapeutic effectiveness of olivetol in wound healing.</p><p><strong>Results and discussion: </strong>Our findings have revealed olivetol to be a promising candidate for targeting multiple pathways implicated in diabetic wound healing. Its ability to modulate inflammation, oxidative stress, extracellular matrix remodeling, angiogenesis, and cell signaling suggests a multifaceted approach to promoting effective wound repair. Moreover, olivetol has been found to demonstrate strong binding affinity with key MRSA target proteins, indicating its potential as an antimicrobial agent against MRSA infections in diabetic wounds. The <i>in vitro</i> MTT assay demonstrated cell viability with an IC₅₀ value of 40.80 μM, highlighting its cytotoxicity potential. Additionally, the scratch assay confirmed promising wound healing activity, showcasing its effectiveness in promoting cell migration and closure.</p><p><strong>Conclusion: </strong>Olivetol emerges as a promising candidate for targeted interventions in non-healing diabetic wounds, particularly due to its ability to address prolonged inflammation, a common obstacle in diabetic wound healing.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":"e15701638332872"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142362574","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":"Understanding the Potential of CBD for Health Benefits: An Overview.","authors":"Ivan Santos, Maria Beatriz Prior Pinto Oliveira, Ana Casas, Javier Fidalgo Lopez, Hugo Almeida","doi":"10.2174/0115701638305553240529103622","DOIUrl":"10.2174/0115701638305553240529103622","url":null,"abstract":"<p><p>Cannabinoids are compounds with increasing scientific interest, particularly due to their interaction with the endocannabinoid system via CBR1 and CBR2 receptors. They can interfere with appetite, pain, and sleep or develop mood changes in the individual. Cannabidiol (CBD) is a well-known cannabinoid with potential benefits, including reducing epilepsy seizures, alleviating anxiety and obsessive-compulsive disorder (OCD) symptoms, aiding in Tourette Syndrome (a neurodevelopmental disorder), depression, sleep disorders, and promising in the treatment of cancer, pain relief, and heart health. Although generally safe, CBD can have side effects, including drug metabolism interference, fertility, and liver function. In addition, it can be administered by oral, sublingual, transdermal, or inhalation via each one with different bioavailability. The application of nanotechnology, specifically through colloidal carrier systems, holds promising potential for maximizing CBD's efficacy and pharmacological profile. There are reported CBD extraction methods using ethanol, carbon dioxide, deionised water, and non-polar oils like olive or coconut oil. Green extraction methods have gained popularity due to their higher yields, shorter extraction time, and reduced costs. A specific dose with the desired effects is challenging due to individual factors, with most studies suggesting a range between less than 1 and 50 mg/kg/d. This review aims to explore the principles of CBD-based products development, focusing on extraction methods and purification processes of this cannabinoid for tinctures, topicals, and other pharmaceutical forms, as well as further research to attain the objectives.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":"e060624230799"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141285633","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":"Novel Targets for the Development of Tuberculosis Vaccine.","authors":"Rushika Joshi, Devang Sheth, Jayesh Beladiya, Chirag Patel, Nilay Solanki, Mittal Dalal, Ashish Kyada, Sandip B Patel","doi":"10.2174/0115701638285518240601075811","DOIUrl":"10.2174/0115701638285518240601075811","url":null,"abstract":"<p><p>In underdeveloped nations, tuberculosis (TB) continues to be a major source of morbidity and mortality. The currently available vaccine against tuberculosis in endemic areas is mainly ineffective, which triggers the need for a clinically effective vaccine against tuberculosis. In the present review, we emphasized the impact of genetic variations in the BCG strains, which influence the efficacy of BCG vaccines. We also discussed the current status of BCG vaccines and their potential mechanisms on the modulation of B cells and, thereby, humoral immunity, which trigger immune responses against various intracellular pathogens. Further, we also elaborated upon the pre-clinical and clinical studies demonstrating the efficacy and safety of the vaccines. Moreover, we also presented the putative novel targets such as polysaccharide-induced antibodies for the protection against Mtb, PGRS domain as an important target for Humoral immunity, HLA-E pathway-Target strategy for new TB vaccine, Coronin-1a - Novel player for Mycobacterial survival, IRGM, IFN-I3, an autophagy inducer with Irgm1 serving as a core part in the Tuberculosis vaccine development.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":"e070624230860"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141302286","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":"Potential of Nanoparticle based Antimicrobial Drug Repurposing to Efficiently Target Alzheimer's: A Concise Update on Evidence-based Research and Challenges Ahead.","authors":"Biswabhusan Biswal, Bhabani Sankar Satapathy, Abhishek Mishra, Laxmidhar Maharana, Snigdha Pattnaik","doi":"10.2174/0115701638329824241220055621","DOIUrl":"10.2174/0115701638329824241220055621","url":null,"abstract":"<p><p>Repurposing of drugs through nanocarriers (NCs) based platforms has been a recent trend in drug delivery research. Various routine drugs are now being repurposed to treat challenging neurodegenerative disorders including Alzheimer disease (AD). AD, at present is one of the challenging neurodegenerative disorders characterized by extracellular accumulation of amyloid-β and intracellular accumulations of neurofibrillary tangles. In spite of catchy progress in drug development, effective treatment outcome in AD patients is far-fetched dream. Out of several proposed hypothesis in the development and progression of AD, potential role of microorganisms causing dementia and AD cannot be ruled out. Several recent researches have been documented a clear correlation in between microbial infection and neuronal damage leading to progression of AD. Thus, antimicrobial drugs repurposing has been emerged as alternate, potential, cost-effective strategy to check progression of AD. Further, for efficient delivery of antimicrobial drugs to brain tissue, novel NCs based platforms are the preferred option to bypass blood-brain barrier. Several polymeric and lipid NCs have been extensively studied over the past years to improve antimicrobial drug delivery to brain. The present review encompasses various repurposing strategy of antimicrobial drugs delivered through various NCs to target AD. Evidence-based research outcome compiled from authentic database like Scopus, PubMed, Web of science have been pooled to provide an updated review. Side by side some light has been thrown on the practical problems faced by nanodrug carriers during technology transfer.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":"e15701638329824"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142985710","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":"Discovering Active Chemotherapeutic Agents for Sexually Transmitted Diseases to Inhibit Pathogenic HPV-16-E6 Protein.","authors":"Vemula Vani, Manikandan Alagumuthu, Sanjay Prasad, Nikita Paul, Nithya Gajendra, Pooja Narayanaswamy, Pooja Venkataraman","doi":"10.2174/0115701638336294250109052352","DOIUrl":"10.2174/0115701638336294250109052352","url":null,"abstract":"<p><strong>Background: </strong>One of the most prevalent sexually transmitted diseases (STDs) is infection with the human papillomavirus (HPV). The current treatment methods comprise employing chemotherapeutic medications or doing surgery to remove the developed tumors. A more affordable option for treating HPV-related diseases has emerged with the advent of medication-based therapy. The interaction between E6 protein and E6AP generates a p53 degradation complex in HPV-infected cells, which facilitates carcinogenesis.</p><p><strong>Objective: </strong>The purpose of this work is to use a virtual screening technique to find possible small molecule inhibitors against the HPV16 E6 protein.</p><p><strong>Methods: </strong>Compounds 5, 7, and 10 are three new HPV 16 E6 inhibitors that were created utilizing a fragment-based methodology. The trials subset in the ZINC database was screened virtually using the structural information of these three novel chemicals, yielding 9800 hits. Using the GLIDE module of the Schrodinger software, three virtual screening phases were applied to the molecules that were collected from the database. MD simulations and DFT (Density Function Theory) were also carried out.</p><p><strong>Results: </strong>The findings indicated that when compared to the reference molecule, luteolin, the five-hit compounds (ZINC000034853956, ZINC000001534965, ZINC000095617673, ZINC000005764481, and ZINC000071606215) demonstrated superior glide scores. Important interactions between these compounds and the HPV 16 E6 protein were seen. Using the QikProp tool, the pharmacokinetic characteristics of these hit compounds were examined. The findings demonstrated that the pharmacokinetic characteristics and oral absorption by humans of all five compounds were found to be satisfactory. Except for ZINC000005764481, all five hit compounds were predicted to be toxic; the remaining four displayed drug-like characteristics.</p><p><strong>Conclusion: </strong>To create HPV 16 E6 inhibitors for the treatment of HPV-related disorders, the four hit compounds (ZINC000034853956, ZINC000001534965, ZINC000095617673, and ZINC00007160- 6215) can be employed as lead molecules.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":"e15701638336294"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143392448","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}