Current drug discovery technologies最新文献

{"title":"Delineating CYP2C19-mediated Interactions: Network Pharmacology Investigation of Ilaprazole and Clopidogrel <i>versus</i> Conventional Proton Pump Inhibitors.","authors":"Priyadharshini Ananthathandavan, Damodharan Narayanasamy","doi":"10.2174/0115701638334244241224062453","DOIUrl":"10.2174/0115701638334244241224062453","url":null,"abstract":"<p><strong>Background: </strong>Clopidogrel, an antiplatelet drug commonly used in cardiovascular disease, is metabolized by the liver mainly through CYP2C19. Concomitant use of Proton pump inhibitors along with clopidogrel may affect the potency of clopidogrel by CYP2C19 inhibition. However, a novel PPI, ilaprazole is known to differ in its pharmacokinetic features, given the potential differences between ilaprazole's interactions and their metabolism with clopidogrel. Network pharmacology investigation could be a useful tool to evaluate the drug-drug interaction between them.</p><p><strong>Methodology: </strong>The molecular structures and targets were retrieved from PubChem and SwissTargetPrediction to establish the information related to the identified drugs. The possible shared targets between the clopidogrel and PPIs were explored by a Venn analysis. Subsequently, Protein-Protein Interaction networks were established using the STRING database. Hub genes were also determined using the Cytoscape cytoHubba plugin.</p><p><strong>Results and discussion: </strong>Ilaprazole (13.6%) and pantoprazole (13.6%) were characterized by fewer targets being shared with clopidogrel compared to conventional PPIs (14.9%). Moreover, CYP2C19 was not a hub gene in ilaprazole and pantoprazole interactions, which indicated no significant CYP2C19 involvement. On the other hand, CYP2C19 functioned as a hub gene in the interactions with rabeprazole, lansoprazole, dexlansoprazole, omeprazole, and esomeprazole. As a result, patients receiving pantoprazole and ilaprazole would be at a lower risk for developing adverse cardiovascular events by maintaining the clopidogrel therapeutic effect.</p><p><strong>Conclusion: </strong>The application of the network pharmacology technique allows us to consider the potential for different effects of PPIs on clopidogrel and its metabolism <i>via</i> CYP2C19. There is a lower chance of experiencing adverse effects from an interaction between ilaprazole and clopidogrel as ilaprazole has not been linked to CYP2C19. More research is necessary to confirm these results and provide clinical guidance for patients undergoing clopidogrel and PPI combination therapy.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":"e15701638334244"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143018146","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":"Rational Drug Discovery for Isoxazole Based VEGFR2 Inhibition.","authors":"Shital M Patil, Indrani Mahadik, Shashikant V Bhandari, Kalyani D Asgaonkar, Vrushali D Randive, Aishwarya M Edake","doi":"10.2174/0115701638296906240522072628","DOIUrl":"10.2174/0115701638296906240522072628","url":null,"abstract":"<p><strong>Background: </strong>Inhibiting receptor-tyrosine-kinase (RTK) signalling pathways has emerged as a key focus of novel cancer therapy development. Vascular endothelial growth factor receptor (VEGFR) is a member of the RTK family and is required for vasculogenesis and angiogenesis. Because VEGFR 2 is the subtype responsible for cellular angiogenesis and vasculogenesis, blocking it will impair tumour cell blood supply, reducing their development, proliferation, and metastasis.</p><p><strong>Aim & objective: </strong>The aim of this study is to obtain an optimised pharmacophore as a VEGFR2 inhibitor using QSAR investigations. This aids in determining the link between structure and activity in new chemical entities (NCEs).</p><p><strong>Materials and methods: </strong>The multi-linear regression approach (MLR) method was utilised to generate the QSAR Model using the programme QSARINS v.2.2.4.</p><p><strong>Results and discussion: </strong>For 2D QSAR, the best models produced has correlation coefficients of R2= 0.9396. The 3D-QSAR model obtained with R2= 0.9121 and Q2 = 0.8377. Taking docking observations, pharmacological behaviour, and toxicity analyses into account, most of the derivatives demonstrated VEGFR2 inhibitory competence.</p><p><strong>Conclusion: </strong>According to QSAR studies, more electron-donating groups on the benzene ring linked to the isoxazole were shown to be necessary for activity. In molecular docking studies, most compounds have shown stronger affinity for the crucial amino acids Cys:919, Asp:1046, and Glu:885, which are found in typical drugs. All NCEs passed the Lipinski screening.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":"e240524230316"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141156032","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":"Importance of Computer-aided Drug Design in Modern Pharmaceutical Research.","authors":"Uma Agarwal, Rajiv Kumar Tonk, Swati Paliwal","doi":"10.2174/0115701638361318241230073123","DOIUrl":"10.2174/0115701638361318241230073123","url":null,"abstract":"<p><strong>Background: </strong>Computer-aided Drug Design (CADD) approaches are essential in the drug discovery and development process. Pharmaceutical and biotechnology organizations, as well as academic institutions, utilize CADDs to identify and enhance the efficacy of bioactive compounds.</p><p><strong>Objective: </strong>This study aims to entice researchers by investigating the significance or value of Computer- aided Drug and Design (CADD) and its fundamental principles. The main focus is to speed up the drug discovery process, improve accuracy, and reduce the time and financial resources needed, ultimately making a positive impact on public health.</p><p><strong>Methods: </strong>A comprehensive literature search was conducted using databases such as PubMed and Scopus, focusing on studies published till 2024. The selection of studies was based on their analysis of the connection between contemporary pharmaceutical research and computer-aided drug design, with a focus on both structure-based and ligand-based drug design strategies can include molecular docking, fragment-based drug discovery, de novo drug design, pharmacophore modelling, Quantitative structure-activity relationship, 3D-QSAR, homology modelling, <i>in silico</i> absorption-distribution- metabolism-excretion-toxicity, and machine learning/deep learning.</p><p><strong>Results: </strong>Computer-aided Drug Design (CADD) approaches are mathematical tools used to modify and measure certain characteristics of possible drug candidates. These methods are implemented in various applications. These encompass a variety of software products that are accessible to the public and can be purchased for corporate use. The CADD method is used at several stages of the drug development process, including as a foundation for chemical synthesis and biological testing. It provides information for the development of future SAR (Structure-Activity Relationship), resulting in enhanced molecules in terms of their activity and ADME (Absorption, Distribution, Metabolism, and Excretion). CADD techniques are predominantly employed to analyze and assess the affinity of large molecules for specific biomolecules, such as DNA, RNA, proteins, and enzymes, which serve exclusively as receptors. CADD improves the selection of lead compounds by predicting various parameters, including drug-likeness, physicochemical properties, pharmacokinetics, and toxicity. The application of CADD in drug modelling is to tackle challenges such as cost and time constraints. Modern computer-assisted drug discovery necessitates conducting virtual screening and high-throughput screening (HTS).</p><p><strong>Conclusion: </strong>Computer-aided drug design plays a crucial role for academic institutions and leading pharmaceutical companies in the development of drugs that enhance potency with the significance of reducing both time and costs.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":"e15701638361318"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142985695","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":"Vaccine Designing Technology against Leishmaniasis: Current Challenges and Implication.","authors":"Jyoti Gupta, Yukta Menon, Subodh Kumar, Chakresh Kumar Jain","doi":"10.2174/0115701638291767240513113400","DOIUrl":"10.2174/0115701638291767240513113400","url":null,"abstract":"<p><p>Leishmaniasis, a debilitating disease caused by protozoan parasites of the genus Leishmania and transmitted by the bite of a female sandfly, continues to present significant challenges despite ongoing research and collaboration in vaccine development. The intricate interaction between the parasite's life cycle stages and the host's immunological response, namely the promastigote and amastigote forms, adds complexity to vaccine design. The quest for a potent vaccine against Leishmaniasis demands a comprehensive understanding of the immune mechanisms that confer long-lasting protection, which necessitates extensive research efforts. In this pursuit, innovative approaches such as reverse vaccinology and computer-aided design offer promising avenues for unraveling the intricacies of host-pathogen interactions and identifying effective vaccine candidates. However, numerous obstacles, including limited treatment options, the need for sustained antigenic presence, and the prevalence of co-infections, particularly with HIV, impede progress. Nevertheless, through persistent research endeavours and collaborative initiatives, the goal of developing a highly efficacious vaccine against Leishmaniasis can be achieved, offering hope through the latest Omics data development with immunoinformatics approaches for effective vaccine design for the prevention of this disease.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":"e240524230315"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141156040","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":"Hepatoprotective Potential of <i>Murraya koenigii</i> (Curry Leaves) against Xenobiotics, Heavy Metals, and Hepatotoxic Agents: A Comprehensive Review.","authors":"Rohit Gangawat, Ronit Parashar, Ritu Kamal Yadav","doi":"10.2174/0115701638310869240628060001","DOIUrl":"10.2174/0115701638310869240628060001","url":null,"abstract":"<p><p>Liver disease, responsible for two million annual deaths, causes Chronic Liver Disease (CLD) and cirrhosis, causing roughly a million deaths yearly. Treatment options for liver injury induced by hepatotoxicity vary, including medication (N-acetylcysteine, corticosteroids, and ursodeoxycholic acid), lifestyle changes, and sometimes liver transplant. However, effectiveness varies, and some treatments carry risks and side effects, highlighting the need for improved therapeutic approaches. Murraya koenigii (MK) is known for its hepatoprotective, antioxidant, anti-inflammatory, anti-microbial, nephroprotective, hepatoprotective, gastroprotective, cardioprotective, neuroprotective, wound-healing, anti-cancerous and immunomodulatory effects, etc. This review highlights the effectiveness of MK against liver damage induced by heavy metals, drug abuse, xenobiotics, etc. A comprehensive search across multiple databases like PubMed, Google Scholar, and others for articles on various hepatotoxicants and hepatoprotective activity of MK was conducted. The researchers applied specific search terms and limits, resulting in 149 eligible articles for final analysis, meeting predetermined inclusion criteria and excluding irrelevant studies. According to the available literature, the phytochemical components of MK, such as flavonoids, tannins, and alkaloids present in various extracts, play a crucial role in reversing the hepatotoxic effects by modifying oxidative and ER stresses, re-establishing the hepatic biochemical markers and enzymes involved in metabolism denoting ameliorative activity, and controlling the expression of pro-inflammatory cytokines. To conclude, this review highlights that MK has great potential as a natural hepatoprotective agent, providing a versatile defense against a range of injuries caused by heavy metals, xenobiotics, and common hepatotoxic agents.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":"e080724231704"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141565381","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":"Bridging the Gap: Quality by Design as a Catalyst for Enhanced Quality Management Systems in Biopharmaceutical Manufacturing.","authors":"Shivang Saxena, Shubhi Saxena, Diksha, Niraj S Patil, Animesh Ranjan, Amandeep Singh","doi":"10.2174/0115701638312326240918093333","DOIUrl":"10.2174/0115701638312326240918093333","url":null,"abstract":"<p><p>The document emphasizes the importance of addressing key issues in Quality Management Systems (QMS) to stay competitive and provide high-quality goods and services in a dynamic market. It highlights the need to adopt novel quality management techniques for long-term success. The fundamentals of Quality by Design (QbD) are discussed, tracing back to pioneers like Joseph M. Juran and the Six Sigma concept for effective implementation. QbD is described as a systematic approach focusing on risk management, Quality Target Product Profile (QTPP), and Critical Quality Attributes (CQAs) to create products meeting predetermined quality standards. QbD incorporates quality concepts into the development and production processes. Its goal is to guarantee the quality of the product by determining and managing important factors. Manufacturers can be flexible with it while still adhering to strict quality standards. It signifies a change in the industry's paradigm.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":"e15701638312326"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142335057","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> Approach: Design an Optimized shRNA against RUNX1 Gene to Target HIV.","authors":"Rezvan Kakavand-Ghalehnoei, Elham Patrad, Mehrdad Ravanshad","doi":"10.2174/0115701638291312240415151051","DOIUrl":"10.2174/0115701638291312240415151051","url":null,"abstract":"<p><strong>Introduction: </strong>Human Immunodeficiency Virus (HIV) is a retrovirus with single-stranded RNA that leads to the challenging disease of acquired immunodeficiency syndrome (AIDS). Combination antiretroviral therapy (cART) can prevent the progression of the disease, but it is not capable of long-term HIV elimination. One of the significant obstacles to treating HIV-1-infected individuals is the creation of latent cell reservoirs early in the infection. Gene-based therapies that utilize RNA interference (RNAi) to silence host or viral gene expression are considered promising therapeutic approaches. It has been demonstrated that RUNX1, a T-cell-specific transcription factor, may significantly affect HIV replication and infection. According to accumulating evidence on the role of interfering RNA techniques in inhibiting gene expression and considering the role of RUNX1 in the replication of HIV-1. In this study, we aim to design shRNAs against RUNX1 that can target the replication of HIV-1.</p><p><strong>Methods: </strong>Several computational methods, including target alignment, similarity search, and secondary structure prediction, have been employed in the design of shRNA against RUNX1.</p><p><strong>Results: </strong>Seven shRNA molecules with the highest efficiency were designed and validated using computational methods to silence the RUNX1 gene.</p><p><strong>Conclusion: </strong>In the present study, we designed shRNA against RUNX1, which can target latent cells infected with HIV. Suppression of RUNX1 by shRNA reactivates HIV in the latent cells and subsequently potentiates the immune response toward identifying accurate virus-infected cells. This process may lead to an effective and efficient reduction of the volume of cell reservoirs infected with HIV.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":"e250424229316"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140874335","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":"An Update on Clinically Evaluated Medicinal Plants for Psoriasis Management.","authors":"Ramin Ansari, Mahkameh Moradi Mehrabadi, Mahnaz Sadat Hosseini, Mehdi Ghahartars, Mohammad Mehdi Zarshenas","doi":"10.2174/0115701638327441241016014503","DOIUrl":"10.2174/0115701638327441241016014503","url":null,"abstract":"<p><p>Psoriasis is a prevalent inflammatory disease affecting almost 0.5-5% of the world population. Multiple treatment approaches have been developed to manage psoriasis so far. Although concerns exist in the long-term usage of conventional and biological agents in terms of safety, effectiveness, expensiveness, and tolerability, complementary and alternative medicine (CAM) is a promising point of view for future psoriasis management. In this study, databases including Scopus, PubMed, Google Scholar, and Web of Science were searched for relevant literature on herbal medications clinically evaluated for psoriasis, especially those originating from traditional medicine. About 40 relevant papers were selected by March 2023. Most of the studies were clinical trials on poly-herbal formulations from traditional Chinese medicine (TCM). There are controversial results regarding the efficacy of these herbal formulations in psoriasis mainly due to the variation in the study design. Moreover, the probable protective mechanisms and responsible herbal metabolites of these formulations are summarized. There is a global need for more in-vitro and in-vivo studies based on the standard protocols in terms of the evaluation of the safety and efficacy of topical/ systemic herbal preparations for psoriasis.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":"e15701638327441"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142549643","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":"Preliminary Characterization of the Vasorelaxant Effect of <i>Thymus atlanticus</i> (Ball) Roussine using Optical Methods.","authors":"Hamza Elbouny, Nabil Bouchebchoub, Brahim Ouahzizi, Rania Hajjami, Younes Filali-Zegzouti, Mohamed Yassine Amarouch, Chakib Alem","doi":"10.2174/0115701638309612240726060844","DOIUrl":"10.2174/0115701638309612240726060844","url":null,"abstract":"<p><strong>Background: </strong><i>Thymus atlanticus</i> (Ball) Roussine is a Moroccan endemic thyme species that is traditionally used as an aromatic and medicinal plant. Several studies have demonstrated its pharmacological significance and therapeutic value.</p><p><strong>Objective: </strong>The current study aimed to assess the vasorelaxant effect of the aqueous extract of this species.</p><p><strong>Methods: </strong>The contractility of isolated rat aortas was investigated using the multi-well organ bath technique. This method was adapted and validated in our experimental conditions using epinephrine and hydralazine as vasoconstrictive and vasodilator agents, respectively. The application of 10 μM epinephrine induced a clear vasoconstriction of the aorta rings (Lumen reduction = 31.8±0.4%). However, hydralazine induced a dose-dependent relaxation with an EC₅₀ value of 6.1±1.2 mM. For the aqueous extract of <i>T. atlanticus</i>, the aortic rings were precontracted with epinephrine, and then increasing concentrations (0.125-1 mg/mL) of this extract were added cumulatively.</p><p><strong>Results: </strong>The results have indicated <i>T. atlanticus</i> extract to have a significant vasodilatory effect in a dose-dependent manner (EC₅₀ = 0.52±0.03 mg/mL).</p><p><strong>Conclusion: </strong>The findings provide preliminary evidence of the vasorelaxant effect of the aqueous extract of <i>T. atlanticus</i> using a low-cost optical approach. However, the cellular and molecular mechanisms underlying this effect have yet to be revealed.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":"e15701638309612"},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142585213","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":"Exploring the Therapeutic Potential of <i>Ginkgo biloba</i> Polyphenols in Targeting Biomarkers of Colorectal Cancer: An <i>In-silico</i> Evaluation.","authors":"Sarra Hamdani, Hocine Allali, Salim Bouchentouf","doi":"10.2174/0115701638282497240124102345","DOIUrl":"10.2174/0115701638282497240124102345","url":null,"abstract":"<p><strong>Background: </strong>Colorectal cancer (CRC) is a major contributor to cancer-related deaths worldwide, driving the need for effective anticancer therapies with fewer side effects. The exploration of Ginkgo biloba, a natural source, offers a hopeful avenue for novel treatments targeting key colorectal biomarkers involved in CRC treatment.</p><p><strong>Objective: </strong>The aim of this study was to explore the binding affinity of natural molecules derived from <i>G. biloba</i> to essential biomarkers associated with CRC, including Kirsten rat sarcoma virus, neuroblastoma RAS mutations, serine/threonine-protein kinase B-Raf, phosphatidylinositol 3'-kinase, and deleted colorectal cancer, using molecular docking. The focus of this research was to evaluate how effectively these molecules bind to specified targets in order to identify potential inhibitors for the treatment of CRC.</p><p><strong>Methods: </strong>A total of 152 polyphenolic compounds from G. biloba were selected and subjected to molecular docking simulations to evaluate their interactions with CRC-related biomarkers. The docking results were analysed to identify ligands exhibiting strong affinities towards the targeted genes, suggesting potential inhibitory effects.</p><p><strong>Results: </strong>Docking simulations unveiled the strong binding affinities between selected polyphenolic compounds derived from <i>G. biloba</i> and genes associated with CRC. The complex glycoside structures that are found in flavonols are of significant importance. These compounds, including derivatives with distinctive arrangements, exhibited promising docking scores, signifying substantial interactions with the targeted biomarkers.</p><p><strong>Conclusion: </strong>The study demonstrates the potential of <i>G. biloba</i>-derived molecules as effective anticancer agents for colorectal cancer. The identified ligands exhibit strong interactions with crucial CRC-related biomarkers, suggesting potential inhibition ability. Further <i>in vitro</i> and <i>in vivo</i> investigations are needed to validate and build upon these promising findings, advancing the development of novel and efficient CRC therapies.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":"e020224226651"},"PeriodicalIF":0.0,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139693755","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}