Current drug discovery technologies最新文献

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Vaccine Designing Technology against Leishmaniasis: Current Challenges and Implication. 利什曼病疫苗设计技术:当前的挑战和影响。
Current drug discovery technologies Pub Date : 2024-05-24 DOI: 10.2174/0115701638291767240513113400
Jyoti Gupta, Yukta Menon, Subodh Kumar, Chakresh Kumar Jain
{"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":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-24","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}
引用次数: 0
Rational Drug Discovery for Isoxazole Based VEGFR2 Inhibition. 基于异噁唑的血管内皮生长因子受体 2 抑制剂的理性药物发现。
Current drug discovery technologies Pub Date : 2024-05-24 DOI: 10.2174/0115701638296906240522072628
Shital M Patil, Indrani Mahadik, Shashikant V Bhandari, Kalyani D Asgaonkar, Vrushali D Randive, Aishwarya M Edake
{"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":"https://doi.org/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":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-24","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}
引用次数: 0
In-silico Studies, Design, and Synthesis of Pyrimidine-linked Benzothiazoles for its Anticonvulsant Potential. 嘧啶连接的苯并噻唑的抗惊厥潜力的硅内研究、设计和合成。
Current drug discovery technologies Pub Date : 2024-05-07 DOI: 10.2174/0115701638299019240418055933
Amol Kale, Rajendra Kakde, Smita Pawar, Rutuja Thombare, Dhanashree Zope, Ishwar Kakde
{"title":"In-silico Studies, Design, and Synthesis of Pyrimidine-linked Benzothiazoles for its Anticonvulsant Potential.","authors":"Amol Kale, Rajendra Kakde, Smita Pawar, Rutuja Thombare, Dhanashree Zope, Ishwar Kakde","doi":"10.2174/0115701638299019240418055933","DOIUrl":"https://doi.org/10.2174/0115701638299019240418055933","url":null,"abstract":"<p><strong>Background: </strong>The objective of the study was to design and synthesize a series of N-(6-substituted-1,3-benzothiazole- 2-yl)-2-{[6-(3-substitutedphenyl)-5-cyano-2-sulfanylpyrimidine-4-yl)]amino}acetamide derivatives BPD (1-15) that contains key pharmacophores required for anticonvulsant action.</p><p><strong>Methods: </strong>The titled compounds (BPD 1-15) were synthesized by reacting 2-substituted-N-(6-chlorobenzo[d]thiazol2-yl)acetamide with 4-amino-6-(4-substituted phenyl)-2-mercapto pyrimidine 5-carbonitrile in the presence of potassium carbonate and dry acetone. The synthesized compounds BPD (1-15) were assessed in vivo by the maximum electric shock (MES) test and the subcutaneous pentylenetetrazol (scPTZ) test in mice. The neurotoxicity test was performed by the rotarod test. A molecular docking study of title compounds with a sodium channel receptor (PDB ID: 1BYY) was carried out using the SP Docking protocol of the Glide module of the Maestro. Pharmacophore modeling was used to qualitatively identify the chemical characteristics for ligand binding and their spatial configurations in the 3D space of the active site.</p><p><strong>Result: </strong>Among the studied compounds, BPD-15 and BPD-5 compounds showed significant action in both the MES and scPTZ models, with no neurotoxicity. BPD-15 & BPD-5 were relatively safe in acute toxicity testing. Compounds BPD-15 and BPD-5 showed good dock scores of -6.434 and -6.191, respectively.</p><p><strong>Conclusion: </strong>Thus, the compounds BPD-15 and BPD-5 have shown a considerable affinity towards the sodium channel as compared to the standard drug Riluzole. Compound BPD-14 showed good drug compatibility, and compounds BPD-1, BPD-2, BPD-11, BPD-12, BPD-13, BPD-14, BPD-15 showed good ADME values.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140878164","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
Panax ginseng Ameliorates Pituitary-Ovarian Dysfunction Induced by Radiofrequency Electromagnetic Radiation from Cell Phones via Upregulation of the CREM Signaling Pathway. 三七通过上调CREM信号通路改善手机射频电磁辐射诱发的垂体-卵巢功能障碍
Current drug discovery technologies Pub Date : 2024-04-30 DOI: 10.2174/0115701638279386240425050818
Oyetunji A Oyewopo, Olabimpe C Badejogbin, Isaac O Ajadi, Linus A Enye, Mary B Ajadi, Ikponmwosa V Ebuwa, Olutunmise V Owolabi, Stephanie E Areloegbe, Kehinde S Olaniyi
{"title":"Panax ginseng Ameliorates Pituitary-Ovarian Dysfunction Induced by Radiofrequency Electromagnetic Radiation from Cell Phones via Upregulation of the CREM Signaling Pathway.","authors":"Oyetunji A Oyewopo, Olabimpe C Badejogbin, Isaac O Ajadi, Linus A Enye, Mary B Ajadi, Ikponmwosa V Ebuwa, Olutunmise V Owolabi, Stephanie E Areloegbe, Kehinde S Olaniyi","doi":"10.2174/0115701638279386240425050818","DOIUrl":"https://doi.org/10.2174/0115701638279386240425050818","url":null,"abstract":"<p><strong>Background: </strong>Panax ginseng (PG) is a plant that contains ginsenosides, which are considered adaptogens that confer cellular protection. However, the impact of PG on pituitary-ovarian dysfunction and subsequent infertility is unknown. This study investigated the hypothesis that PG would attenuate pituitary-ovarian dysfunction associated with mobile phone's Radiofrequency Electromagnetic Radiation (RF-EMR) in experimental rat models and the possible involvement of a cAMP Response Element Modulator (CREM)-dependent pathway.</p><p><strong>Methods: </strong>Twenty adult female Wistar rats were divided randomly into four groups, each consisting of five rats. The control group was administered a vehicle (distilled water) orally, while the P. ginseng group received 200 mg/kg of P. ginseng extract orally. The RF-EMR group was exposed to 900MHz radiation, and the RF-EMR + PG group was exposed to the same radiation while also being treated with 200 mg/kg of P. ginseng orally. These treatments were administered daily for a period of 56 days.</p><p><strong>Results: </strong>The RF-EMR group exhibited significant reductions in serum levels of LH, FSH, estradiol, and progesterone compared to the control group. Moreover, levels of superoxide dismutase (SOD) and glutathione peroxidase (GPx) were significantly lower in the RF-EMR group compared to the control. Additionally, there was a notable decrease in the expression of the CREM gene, accompanied by disrupted pituitary/ovarian morphology in the RF-EMR group compared to the control. However, the administration of PG mitigated these changes.</p><p><strong>Conclusion: </strong>The findings of this study indicate that P. ginseng extract shields against pituitary-ovarian impairment linked to RF-EMR exposure from cell phones by boosting antioxidant capacity and promoting the CREM-dependent pathway.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140870274","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
Drug Discovery Potential of Insect-Derived Compounds: A review. 昆虫衍生化合物的药物发现潜力:综述。
Current drug discovery technologies Pub Date : 2024-04-30 DOI: 10.2174/0115701638294753240422134722
Nafiur Rahman, Arpita Gope, Jayeeta Khanrah, Anjali Rawani
{"title":"Drug Discovery Potential of Insect-Derived Compounds: A review.","authors":"Nafiur Rahman, Arpita Gope, Jayeeta Khanrah, Anjali Rawani","doi":"10.2174/0115701638294753240422134722","DOIUrl":"https://doi.org/10.2174/0115701638294753240422134722","url":null,"abstract":"<p><p>Insects are the most numerous and diverse collection of organisms on earth. Around the world, human societies have utilised insects and the materials derived from them as medical resources. These arthropods use chemistry, like all other species. According to their survival needs, they make adaptations, including protecting themselves from infection as well as predation, being able to connect with a social life, and carrying out generations with survivability in the environment. The main focus of the study of chemical ecology is the abundance of chemical compounds found in arthropods that are used for these ecological adaptations. This thorough analysis summarises the huge potential for finding new natural compounds with medical benefits from the Arthropods. Insects and their derivatives have a wide range of uses, and their \"raw products\" have made significant strides in a wide range of industries, including pharmaceuticals, tissue engineering, dentistry, plant and agricultural science, veterinary medicine, cosmetics, and cosmeceuticals, food, and nutraceuticals, among others. Bioactive components derived from insects are emerging as potential therapeutic sources that are beneficial against a variety of disorders. Insects, which have a huge variety of species, are an intriguing and potential source of low molecular biologically active natural compounds that are either produced by the insect itself or by accompanying microbes. The present review work collated the updates of insect-derived compounds, the use of insects worldwide, and drug discovery potential of insect derivatives.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140859363","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
Envisioning Clinical Management of Breast Cancer: a Comprehensive Review. 展望乳腺癌的临床治疗:全面综述》。
Current drug discovery technologies Pub Date : 2024-04-29 DOI: 10.2174/0115701638300812240417055802
Shubhashree Das, Gurudutta Pattnaik, Sovan Pattanaik, Bikash Ranjan Jena, Bhabani Sankar Satapathy, Ayushi Pradhan
{"title":"Envisioning Clinical Management of Breast Cancer: a Comprehensive Review.","authors":"Shubhashree Das, Gurudutta Pattnaik, Sovan Pattanaik, Bikash Ranjan Jena, Bhabani Sankar Satapathy, Ayushi Pradhan","doi":"10.2174/0115701638300812240417055802","DOIUrl":"https://doi.org/10.2174/0115701638300812240417055802","url":null,"abstract":"<p><p>Coming to the edge of disease manufacturing in the twenty-first-century, breast cancer occupies a terrifying scenario in the globe, especially in adult women. Its curiosity endeavours remarkable advances made during the past decennaries for cancer treatment and diagnosis. <P></P> It accounts for the fifth leading cause of transience, killing approximately 570,000 people per annum. To reduce the prognosis of clinical oncological development with the application of a new chemical entity, some of the critical challenges, like active pharmaceutical ingredients with high chemical resistance, extreme side effects, and high treatment costs are some of the limitations in the curbing aspects of breast melanoma. <P></P> In cancer research, hence, the development of drugs that are safe, efficient, and cost-effective remains a 'Holy Grail' that may be considered as a boon to target the malignant tissues with novel therapeutics devices. <P></P> Through the findings on overcoming the drawbacks of traditional methods, researchers have given special attention to cancer-preventive and theranostic approaches based on some novel drug delivery systems. <P></P> The present study forecasts the wide-ranging modern applications, and on developing some novel liposomal drug delivery therapy against breast cancer.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140862590","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
Preclinical Data Extrapolation to Clinical Reality: A Translational Approach. 临床前数据外推至临床现实:转化方法。
Current drug discovery technologies Pub Date : 2024-04-25 DOI: 10.2174/0115701638302778240417045451
Prakhar Varshney, Phool Chandra
{"title":"Preclinical Data Extrapolation to Clinical Reality: A Translational Approach.","authors":"Prakhar Varshney, Phool Chandra","doi":"10.2174/0115701638302778240417045451","DOIUrl":"https://doi.org/10.2174/0115701638302778240417045451","url":null,"abstract":"<p><p>In vivo investigations are much more complex than trials conducted in a test tube; the results sometimes aren't as illuminating and could raise more questions than answers. Preclinical data projection into clinical truth is a transcriptional science that remains a compelling trial in drug development. Preclinical in vivo and in vitro education is important in novel drug's non-violent or active growth. Pharmacokinetic and metabolic research is necessary to better understand the chemical and biological effects of medicines and their metabolites. Information produced by such a policy can be used to progress Phase I studies, primarily for anticancer medication. Both living and deceased in vitro models are theoretically excellent preclinical tools for calculating the pharmacological action of counterparts from the same family, such as vinca alkaloids. The animal species most closely linked to humans are chosen based on metabolic patterns. The estimation of the duration of drug action, particularly for medicines with varied metabolic clearances (e.g., benzodiazepines); The empathetic or estimate of medicine relations, i.e., those defined for cyclosporin A and macrolide antibiotics; and Sclarification of the metabolic roots of individual inconsistencies in pharmaceutical action.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140868875","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 approach: Design an Optimized shRNA against RUNX1 Gene to Target HIV. 硅学方法:设计一种针对 RUNX1 基因的优化 shRNA 来靶向 HIV。
Current drug discovery technologies Pub Date : 2024-04-25 DOI: 10.2174/0115701638291312240415151051
Rezvan Kakavand-Ghalehnoei, Elham Patrad, Mehrdad Ravanshad
{"title":"In Silico approach: Design an Optimized shRNA against RUNX1 Gene to Target HIV.","authors":"Rezvan Kakavand-Ghalehnoei, Elham Patrad, Mehrdad Ravanshad","doi":"10.2174/0115701638291312240415151051","DOIUrl":"https://doi.org/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> Methods: Several computational methods, including target alignment, similarity search, and secondary structure prediction, have been employed in the design of shRNA against RUNX1. </P> Results: Seven shRNA molecules with the highest efficiency were designed and validated using computational methods to silence the RUNX1 gene. </P> Conclusions: 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":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-25","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}
引用次数: 0
Exploring the Therapeutic Potential of Ginkgo biloba Polyphenols in Targeting Biomarkers of Colorectal Cancer: An In-silico Evaluation. 探索银杏叶多酚针对结直肠癌生物标志物的治疗潜力:一项模拟评估。
Current drug discovery technologies Pub Date : 2024-01-01 DOI: 10.2174/0115701638282497240124102345
Sarra Hamdani, Hocine Allali, Salim Bouchentouf
{"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}
引用次数: 0
Design, In Silico Molecular Docking, and ADMET Prediction of Amide Derivatives of Chalcone Nucleus as EGFR Inhibitors for the Treatment of Cancer. Chalcone核酰胺衍生物作为EGFR抑制剂治疗癌症的设计、硅内分子对接和ADMET预测。
Current drug discovery technologies Pub Date : 2024-01-01 DOI: 10.2174/0115701638263890231027071518
Shital Patil, Vrushali Randive, Indrani Mahadik, Kalyani Asgaonkar
{"title":"Design, <i>In Silico</i> Molecular Docking, and ADMET Prediction of Amide Derivatives of Chalcone Nucleus as EGFR Inhibitors for the Treatment of Cancer.","authors":"Shital Patil, Vrushali Randive, Indrani Mahadik, Kalyani Asgaonkar","doi":"10.2174/0115701638263890231027071518","DOIUrl":"10.2174/0115701638263890231027071518","url":null,"abstract":"<p><strong>Background: </strong>Cancer is a devastating disease. Many studies have shown that the primary causes of the aggressive and resistant types of cancer are the overexpression of receptors and growth factors, activation of oncogenes, and the inactivation of tumour suppressor genes. One such receptor is the epidermal growth factor receptor (EGFR), which is used as a drug target for the treatment of cancer.</p><p><strong>Objective: </strong>This study aimed to develop the new chemical entities of amide derivatives of chalcone as EGFR inhibitors using structure-activity relationship (SAR) studies, molecular docking, and ADMET (absorption, distribution, metabolism, excretion, and toxicity) studies.</p><p><strong>Method: </strong>New chemical entities (NCE) were designed based on literature findings. The Schrodinger 13.4 software was used for the molecular docking study. While Quickprop and Pro Tox-II online tools were used for ADME and toxicity prediction, respectively. .</p><p><strong>Result: </strong>In this work, all compounds were subjected to an <i>in-silico</i> ADMET analysis. After pharmacokinetic and toxicity profile predictions, the molecules were further analysed by molecular docking. As a result of molecular docking, molecules AC9 and AC19 showed comparable docking scores compared to standard Afatinib.</p><p><strong>Conclusion: </strong>Molecules AC9 and AC19 showed good docking scores and a promising ADMET profile. In the future, these derivatives can be further evaluated for wet lab studies and determination of their biological activity.</p>","PeriodicalId":93962,"journal":{"name":"Current drug discovery technologies","volume":" ","pages":"9-19"},"PeriodicalIF":0.0,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71430437","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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