Pub Date : 2024-11-05DOI: 10.1016/j.jhip.2024.10.002
Yi Chen , Ying Liu , Jianglian She , Mengjing Cong , Junfeng Wang , Lalith Jayasinghe , Yonghong Liu , Xuefeng Zhou
Objective
To study the chemical compositions from Penicillium sp. SCSIO 41425 and explore their DPPH radical scavenging activity.
Methods
Ethyl acetate extract of Penicillium sp. SCSIO 41425 was separated and purified by silica gel, Ostade-cylsilane (ODS), semi-preparative HPLC, and thin layer chromatography, and their structures were determined by spectroscopic analysis and comparison with the reported literatures.
Results
A total of 18 compounds were isolated from Penicillium sp. SCSIO 41425, including one new compound, (2′R,3′R)-4-(3-hydroxybutan-2-yl)-3,6-dimethylbenzene-1,2-diol (1) and seventeen known compounds (2–18). Their structures were elucidated by detailed NMR and ECD calculations. Compounds 4 and 5 exhibited potent DPPH radical scavenging activity, with EC50 values of 8.42 and 6.62 μg/mL, which were stronger than the positive control ascorbic acid (EC50, 11.22 μg/mL).
Conclusion
This study expands the natural product library of marine cold-seep-derived fungus and provides marine-derived drug source molecules for potent antioxidants.
{"title":"Secondary metabolites from the cold-seep-derived fungus Penicillium sp. SCSIO 41425 and their free radical scavenging activity","authors":"Yi Chen , Ying Liu , Jianglian She , Mengjing Cong , Junfeng Wang , Lalith Jayasinghe , Yonghong Liu , Xuefeng Zhou","doi":"10.1016/j.jhip.2024.10.002","DOIUrl":"10.1016/j.jhip.2024.10.002","url":null,"abstract":"<div><h3>Objective</h3><div>To study the chemical compositions from <em>Penicillium</em> sp. SCSIO 41425 and explore their DPPH radical scavenging activity.</div></div><div><h3>Methods</h3><div>Ethyl acetate extract of <em>Penicillium</em> sp. SCSIO 41425 was separated and purified by silica gel, Ostade-cylsilane (ODS), semi-preparative HPLC, and thin layer chromatography, and their structures were determined by spectroscopic analysis and comparison with the reported literatures.</div></div><div><h3>Results</h3><div>A total of 18 compounds were isolated from <em>Penicillium</em> sp. SCSIO 41425, including one new compound, (2′<em>R</em>,3′<em>R</em>)-4-(3-hydroxybutan-2-yl)-3,6-dimethylbenzene-1,2-diol (<strong>1</strong>) and seventeen known compounds (<strong>2</strong>–<strong>18</strong>). Their structures were elucidated by detailed NMR and ECD calculations. Compounds <strong>4</strong> and <strong>5</strong> exhibited potent DPPH radical scavenging activity, with EC<sub>50</sub> values of 8.42 and 6.62 μg/mL, which were stronger than the positive control ascorbic acid (EC<sub>50</sub>, 11.22 μg/mL).</div></div><div><h3>Conclusion</h3><div>This study expands the natural product library of marine cold-seep-derived fungus and provides marine-derived drug source molecules for potent antioxidants.</div></div>","PeriodicalId":100787,"journal":{"name":"Journal of Holistic Integrative Pharmacy","volume":"5 4","pages":"Pages 257-261"},"PeriodicalIF":0.0,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142586607","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-04DOI: 10.1016/j.jhip.2024.10.001
Om Prakash , Amit Kumar , Salil Tiwari, Priyanka Bajpai
Apigenin, a naturally occurring flavonoid found in fruits and vegetables, has received substantial attention due to its various pharmacological effects, particularly in cancer therapy. This review delves deeply into apigenin's phytochemical properties and pharmacological activity, with a particular emphasis on its potential as a targeted cancer therapy. We conducted an exhaustive literature study to investigate the molecular processes underlying apigenin's anticancer actions, such as its ability to induce apoptosis, block angiogenesis, and decrease metastasis. We also examine its synergistic effects with conventional chemotherapy drugs and its potential as an adjuvant therapy. Furthermore, the paper discusses current advances in nanoparticle-based delivery systems that improve the bioavailability and efficacy of apigenin in cancer treatment. This detailed investigation aims to provide insights into apigenin's therapeutic capabilities and future possibilities in targeted cancer treatment.
{"title":"The versatility of apigenin: Especially as a chemopreventive agent for cancer","authors":"Om Prakash , Amit Kumar , Salil Tiwari, Priyanka Bajpai","doi":"10.1016/j.jhip.2024.10.001","DOIUrl":"10.1016/j.jhip.2024.10.001","url":null,"abstract":"<div><div>Apigenin, a naturally occurring flavonoid found in fruits and vegetables, has received substantial attention due to its various pharmacological effects, particularly in cancer therapy. This review delves deeply into apigenin's phytochemical properties and pharmacological activity, with a particular emphasis on its potential as a targeted cancer therapy. We conducted an exhaustive literature study to investigate the molecular processes underlying apigenin's anticancer actions, such as its ability to induce apoptosis, block angiogenesis, and decrease metastasis. We also examine its synergistic effects with conventional chemotherapy drugs and its potential as an adjuvant therapy. Furthermore, the paper discusses current advances in nanoparticle-based delivery systems that improve the bioavailability and efficacy of apigenin in cancer treatment. This detailed investigation aims to provide insights into apigenin's therapeutic capabilities and future possibilities in targeted cancer treatment.</div></div>","PeriodicalId":100787,"journal":{"name":"Journal of Holistic Integrative Pharmacy","volume":"5 4","pages":"Pages 249-256"},"PeriodicalIF":0.0,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142578925","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-01DOI: 10.1016/j.jhip.2024.08.003
Lili Huang , Yicong Lei , Yucheng Chen , Xin Hu , Chengyu Huang , Huaqing Lin
As one of the hot materials in biomedical research, alginate gel shows great potential in tumor therapy with its unique physical and chemical properties. In order to better meet the complex needs of cancer treatment, alginate brine gel composite system has come into being. This system not only inherits many advantages of single alginate brine gel, but also significantly improves the mechanical properties of the material through compounding, and effectively overcomes the limitations of application. These composites have been applied to drug delivery carriers, tumor targeting systems and three-dimensional tumor cell models in various forms, showing a wide range of application prospects. This paper aims to review the basic structure and properties of alginate gel and analyze the research progress of alginate gel composite systems in the field of cancer in recent years, to provide a valuable reference for the further expansion of the application of this material in tumor therapy.
{"title":"Research progress in application of alginate gel as tumor drug delivery carrier, for tumor localization and 3D tumor cell model","authors":"Lili Huang , Yicong Lei , Yucheng Chen , Xin Hu , Chengyu Huang , Huaqing Lin","doi":"10.1016/j.jhip.2024.08.003","DOIUrl":"10.1016/j.jhip.2024.08.003","url":null,"abstract":"<div><p>As one of the hot materials in biomedical research, alginate gel shows great potential in tumor therapy with its unique physical and chemical properties. In order to better meet the complex needs of cancer treatment, alginate brine gel composite system has come into being. This system not only inherits many advantages of single alginate brine gel, but also significantly improves the mechanical properties of the material through compounding, and effectively overcomes the limitations of application. These composites have been applied to drug delivery carriers, tumor targeting systems and three-dimensional tumor cell models in various forms, showing a wide range of application prospects. This paper aims to review the basic structure and properties of alginate gel and analyze the research progress of alginate gel composite systems in the field of cancer in recent years, to provide a valuable reference for the further expansion of the application of this material in tumor therapy.</p></div>","PeriodicalId":100787,"journal":{"name":"Journal of Holistic Integrative Pharmacy","volume":"5 3","pages":"Pages 174-184"},"PeriodicalIF":0.0,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S270736882400044X/pdfft?md5=f29f11a86eb718a899081ba88a8a3df2&pid=1-s2.0-S270736882400044X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142168781","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-01DOI: 10.1016/j.jhip.2024.09.001
Zhongyu Wang , Zongming Wang , Huitong Chen , Siyuan Li , Junhua Yang , Yuxin Ma , Chang Zhou , Xiaobao Jin , Jing Liu , Xin Wang
The extant research evidence indicates that sensible exercise has a beneficial impact on the prevention and treatment of cancer. This paper presents a comprehensive literature review of the field of sports oncology. Its objective is to synthesize and analyze the impact of exercise training on cancer, as well as to elucidate the mechanisms through which exercise affects cancer progression. Additionally, it offers valuable insights for advancing fundamental and clinical research in sports oncology. Firstly, this paper provides a summary of the relationship between exercise and various aspects of tumor progression, including tumor size, weight, metastasis, tumor vascularity, myokine production, immune response, and the efficacy of cancer chemotherapy. Secondly, due to the diversity of tumor properties, we also explore the fact that the specificity of exercise prescription should be tailored to the different tumor types and patient profiles. Furthermore, we discuss the importance of considering individual differences when determining the type of exercise, intensity, intervention, and duration of exercise. Finally, this paper emphasizes the necessity of evaluating the interaction between exercise and conventional or novel immunotherapies and pharmacodynamics in future preclinical studies.
{"title":"Exercise therapy: Anti-tumor and improving chemotherapy efficacy","authors":"Zhongyu Wang , Zongming Wang , Huitong Chen , Siyuan Li , Junhua Yang , Yuxin Ma , Chang Zhou , Xiaobao Jin , Jing Liu , Xin Wang","doi":"10.1016/j.jhip.2024.09.001","DOIUrl":"10.1016/j.jhip.2024.09.001","url":null,"abstract":"<div><p>The extant research evidence indicates that sensible exercise has a beneficial impact on the prevention and treatment of cancer. This paper presents a comprehensive literature review of the field of sports oncology. Its objective is to synthesize and analyze the impact of exercise training on cancer, as well as to elucidate the mechanisms through which exercise affects cancer progression. Additionally, it offers valuable insights for advancing fundamental and clinical research in sports oncology. Firstly, this paper provides a summary of the relationship between exercise and various aspects of tumor progression, including tumor size, weight, metastasis, tumor vascularity, myokine production, immune response, and the efficacy of cancer chemotherapy. Secondly, due to the diversity of tumor properties, we also explore the fact that the specificity of exercise prescription should be tailored to the different tumor types and patient profiles. Furthermore, we discuss the importance of considering individual differences when determining the type of exercise, intensity, intervention, and duration of exercise. Finally, this paper emphasizes the necessity of evaluating the interaction between exercise and conventional or novel immunotherapies and pharmacodynamics in future preclinical studies.</p></div>","PeriodicalId":100787,"journal":{"name":"Journal of Holistic Integrative Pharmacy","volume":"5 3","pages":"Pages 185-194"},"PeriodicalIF":0.0,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2707368824000463/pdfft?md5=1c425ff73e1b4b3311bda377509f1338&pid=1-s2.0-S2707368824000463-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142228725","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-01DOI: 10.1016/j.jhip.2024.09.004
Meng Yuan , Hongyuan Chen , Wen Rui
Coughing as the main symptom of a chronic cough is a persistent respiratory disease that poses a substantial challenge to Western medicine and traditional Chinese medicine (TCM). The Large Intestine and Lung are intimately related, impacting each other's pathology and physiology, according to TCM theory. This complex interaction emphasizes how crucial it is to treat both organs at the same time while treating cough to support gut health. This viewpoint is further supported by current research, which demonstrates the connections between the Large Intestine and the Lung through a variety of pathways, including neurological pathways, mucosal immune system modulation, gas exchange dynamics, and microbiota composition. To clarify the mechanisms and practical applications of treating chronic cough by concurrently targeting the Lung and Intestine in TCM, this paper merges ideas from TCM theory and empirical research in Western medicine. This provides insightful information for efficiently managing chronic cough.
{"title":"The research advance on the theory of Chinese medicine-exterior-interior correlation between the Lung and Large Intestine in the treatment of chronic cough","authors":"Meng Yuan , Hongyuan Chen , Wen Rui","doi":"10.1016/j.jhip.2024.09.004","DOIUrl":"10.1016/j.jhip.2024.09.004","url":null,"abstract":"<div><p>Coughing as the main symptom of a chronic cough is a persistent respiratory disease that poses a substantial challenge to Western medicine and traditional Chinese medicine (TCM). The Large Intestine and Lung are intimately related, impacting each other's pathology and physiology, according to TCM theory. This complex interaction emphasizes how crucial it is to treat both organs at the same time while treating cough to support gut health. This viewpoint is further supported by current research, which demonstrates the connections between the Large Intestine and the Lung through a variety of pathways, including neurological pathways, mucosal immune system modulation, gas exchange dynamics, and microbiota composition. To clarify the mechanisms and practical applications of treating chronic cough by concurrently targeting the Lung and Intestine in TCM, this paper merges ideas from TCM theory and empirical research in Western medicine. This provides insightful information for efficiently managing chronic cough.</p></div>","PeriodicalId":100787,"journal":{"name":"Journal of Holistic Integrative Pharmacy","volume":"5 3","pages":"Pages 195-204"},"PeriodicalIF":0.0,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2707368824000499/pdfft?md5=289fa59ec45c85a0aeb3b087762f597e&pid=1-s2.0-S2707368824000499-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142238908","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-01DOI: 10.1016/j.jhip.2024.08.002
Chanyuan Chen , Rong Wang , Yuanxuan Cai , Yuhang Zhao , Zherui Chen , Ke Li , Li Zhao , Rui Huang , Nooruldeen Riyadh Ibrahim , Xiaofang Shangguan
Objective
To analyze the hotspots, patterns, and distribution of research on the safety and risk of antibody preparations in the past 20 years. It also seeks to summarize the current status and trends of research on the safety and risk control of antibody preparations.
Methods
Taking “antibody preparation”, “safety” and “risk” as keywords, relevant articles were searched in the databases Web of Science. CiteSpace was utilized to analyze the annual number of publications, countries, authors, institutions, highly cited literature and keywords of the screened literature, and the relevant maps were drawn and the results were analyzed.
Results
A total of 1693 articles were included. The annual number of publications in the field of antibody preparation safety has shown stable growth followed by a rapid increase between 2002 and 2022. Among the countries, the United States accounted for 36.7% of the total publications, ranking first in the world. Large foreign pharmaceutical companies, research institutions, comprehensive university and their affiliated hospitals were the most high-yield institutions. Current hot topics in the field of antibody preparation safety research include “ADC”, “monoclonal antibody”, “anti-tumor activity”, “immunotherapy”, etc.
Conclusion
Over the past 20 years, research on antibody formulations has garnered increasing attention both domestically and internationally, with a focus mainly on efficacy and safety. There has been relatively little research on risk control. In the future, more in-depth research is needed on the mechanisms of adverse reactions in antibody formulations to provide more effective strategies for risk control.
目的分析近 20 年来抗体制剂安全性和风险研究的热点、模式和分布情况，总结抗体制剂安全性和风险控制研究的现状和趋势。方法以 "抗体制剂"、"安全性 "和 "风险 "为关键词，在 Web of Science 数据库中检索相关文章。结果共收录 1693 篇文章。2002-2022年间，抗体制备安全性领域的年发文量呈现出先稳定增长后快速增长的态势。其中，美国的论文数量占论文总数的 36.7%，居世界首位。国外大型制药公司、研究机构、综合性大学及其附属医院是高产机构。目前抗体制剂安全性研究领域的热点话题包括 "ADC"、"单克隆抗体"、"抗肿瘤活性"、"免疫治疗 "等。对风险控制的研究相对较少。未来，需要对抗体制剂的不良反应机制进行更深入的研究，以提供更有效的风险控制策略。
{"title":"Safety and risk control study of antibody preparation based on CiteSpace","authors":"Chanyuan Chen , Rong Wang , Yuanxuan Cai , Yuhang Zhao , Zherui Chen , Ke Li , Li Zhao , Rui Huang , Nooruldeen Riyadh Ibrahim , Xiaofang Shangguan","doi":"10.1016/j.jhip.2024.08.002","DOIUrl":"10.1016/j.jhip.2024.08.002","url":null,"abstract":"<div><h3>Objective</h3><div>To analyze the hotspots, patterns, and distribution of research on the safety and risk of antibody preparations in the past 20 years. It also seeks to summarize the current status and trends of research on the safety and risk control of antibody preparations.</div></div><div><h3>Methods</h3><div>Taking “antibody preparation”, “safety” and “risk” as keywords, relevant articles were searched in the databases Web of Science. CiteSpace was utilized to analyze the annual number of publications, countries, authors, institutions, highly cited literature and keywords of the screened literature, and the relevant maps were drawn and the results were analyzed.</div></div><div><h3>Results</h3><div>A total of 1693 articles were included. The annual number of publications in the field of antibody preparation safety has shown stable growth followed by a rapid increase between 2002 and 2022. Among the countries, the United States accounted for 36.7% of the total publications, ranking first in the world. Large foreign pharmaceutical companies, research institutions, comprehensive university and their affiliated hospitals were the most high-yield institutions. Current hot topics in the field of antibody preparation safety research include “ADC”, “monoclonal antibody”, “anti-tumor activity”, “immunotherapy”, etc.</div></div><div><h3>Conclusion</h3><div>Over the past 20 years, research on antibody formulations has garnered increasing attention both domestically and internationally, with a focus mainly on efficacy and safety. There has been relatively little research on risk control. In the future, more in-depth research is needed on the mechanisms of adverse reactions in antibody formulations to provide more effective strategies for risk control.</div></div>","PeriodicalId":100787,"journal":{"name":"Journal of Holistic Integrative Pharmacy","volume":"5 3","pages":"Pages 215-222"},"PeriodicalIF":0.0,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2707368824000438/pdfft?md5=dbd847feccf183fe426029fd67f3c531&pid=1-s2.0-S2707368824000438-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142315567","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-01DOI: 10.1016/j.jhip.2024.08.004
Xing Chang , Meng Cheng , Ying Li , Xiuteng Zhou
Endothelial inflammation injury is a key mechanism that occurs in the pathological processes of various cardiovascular diseases. Puerarin (PUE) is an isoflavone compound with strong antioxidant properties and the main active component isolated from the rhizome of Pueraria lobata. PUE exhibits a good anti-atherosclerotic pharmacological effect, but there are few studies on the mechanism of its protective effect on endothelial cells. This study found that PUE could regulate to some extent the mitochondrial function of human umbilical vein endothelial cells (HUVECs) and reduce or inhibit lipopolysaccharide-induced inflammatory reactions and oxidative stress injury in HUVECs. Furthermore, the protective effect of PUE on HUVECs was closely related to the SIRT-1 signaling pathway. PUE increased the level of mitophagy and the activity of mitochondrial antioxidant enzymes by increasing SIRT-1 expression, reducing excessive production of ROS, and inhibiting expression of inflammatory factors and oxidative stress injury. Therefore, PUE may improve mitochondrial respiratory function and energy metabolism and increase the activity of HUVECs in the inflammatory state.
{"title":"Puerarin alleviates LPS-induced endothelial cells injury via SIRT1-mediated mitochondrial homeostasis signaling","authors":"Xing Chang , Meng Cheng , Ying Li , Xiuteng Zhou","doi":"10.1016/j.jhip.2024.08.004","DOIUrl":"10.1016/j.jhip.2024.08.004","url":null,"abstract":"<div><div>Endothelial inflammation injury is a key mechanism that occurs in the pathological processes of various cardiovascular diseases. Puerarin (PUE) is an isoflavone compound with strong antioxidant properties and the main active component isolated from the rhizome of <em>Pueraria lobata</em>. PUE exhibits a good anti-atherosclerotic pharmacological effect, but there are few studies on the mechanism of its protective effect on endothelial cells. This study found that PUE could regulate to some extent the mitochondrial function of human umbilical vein endothelial cells (HUVECs) and reduce or inhibit lipopolysaccharide-induced inflammatory reactions and oxidative stress injury in HUVECs. Furthermore, the protective effect of PUE on HUVECs was closely related to the SIRT-1 signaling pathway. PUE increased the level of mitophagy and the activity of mitochondrial antioxidant enzymes by increasing SIRT-1 expression, reducing excessive production of ROS, and inhibiting expression of inflammatory factors and oxidative stress injury. Therefore, PUE may improve mitochondrial respiratory function and energy metabolism and increase the activity of HUVECs in the inflammatory state.</div></div>","PeriodicalId":100787,"journal":{"name":"Journal of Holistic Integrative Pharmacy","volume":"5 3","pages":"Pages 205-214"},"PeriodicalIF":0.0,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2707368824000451/pdfft?md5=32ba5f3ca37031f4c62e8b1d9b7d5c7d&pid=1-s2.0-S2707368824000451-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142310408","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-01DOI: 10.1016/j.jhip.2024.09.003
Auwal Salisu Isa , Adamu Uzairu , Umar Mele Umar , Muhammad Tukur Ibrahim , Abdullahi Bello Umar , Iqrar Ahmad
Objective
The objective of this investigation is to create a trustworthy Quantitative Structure-Activity Relationship (QSAR) model that generates little to no side effects and is low-cost for treating colon cancer using experimental data obtained from the literature.
Methods
ChemDraw software was used for creating molecular structures, which were then optimized using Spartan 14 software to generate quantum chemical descriptors. Data pre-treatment and data division were performed using specific software packages. Additionally, analysis and validation tasks were carried out using software tools such as Discovery Studio Visualizer, PyRx for docking, SwissADME for pharmacokinetics studies, and Desmond for molecular dynamic (MD) simulation.
Results
The developed QSAR model demonstrates good predictive quality with a Mean Absolute Error (MAE) of 1.3313 and high internal validation metrics (R2 = 0.9407, adjusted R2 = 0.9329). External validation on a test set yields satisfactory results (R2 = 0.9012, adjusted R2 = 0.8436, CCC = 0.9229). Docking analysis identifies compounds 111 and 112 as having the lowest binding affinity of −10.4 kJ/mol, characterized by specific molecular properties. Additionally, MD simulation provides insights into the dynamic behavior and interaction types of the protein-ligand complex, contributing to a deeper understanding of their stability and fluctuations.
Conclusion
The model validation parameters confirm the reliability and robustness of the model. The pharmacokinetics study validates the drug-likeness of the drug candidate through various parameters. The MD simulation sheds light on the dynamic behavior and interaction types of the protein-ligand complex, enhancing our understanding of their stability and fluctuations.
{"title":"Potential anti-colon cancer agents: Molecular modelling, docking, pharmacokinetics studies and molecular dynamic simulations","authors":"Auwal Salisu Isa , Adamu Uzairu , Umar Mele Umar , Muhammad Tukur Ibrahim , Abdullahi Bello Umar , Iqrar Ahmad","doi":"10.1016/j.jhip.2024.09.003","DOIUrl":"10.1016/j.jhip.2024.09.003","url":null,"abstract":"<div><h3>Objective</h3><div>The objective of this investigation is to create a trustworthy Quantitative Structure-Activity Relationship (QSAR) model that generates little to no side effects and is low-cost for treating colon cancer using experimental data obtained from the literature.</div></div><div><h3>Methods</h3><div>ChemDraw software was used for creating molecular structures, which were then optimized using Spartan 14 software to generate quantum chemical descriptors. Data pre-treatment and data division were performed using specific software packages. Additionally, analysis and validation tasks were carried out using software tools such as Discovery Studio Visualizer, PyRx for docking, SwissADME for pharmacokinetics studies, and Desmond for molecular dynamic (MD) simulation.</div></div><div><h3>Results</h3><div>The developed QSAR model demonstrates good predictive quality with a Mean Absolute Error (MAE) of 1.3313 and high internal validation metrics (R<sup>2</sup> = 0.9407, adjusted R<sup>2</sup> = 0.9329). External validation on a test set yields satisfactory results (R<sup>2</sup> = 0.9012, adjusted R<sup>2</sup> = 0.8436, CCC = 0.9229). Docking analysis identifies compounds <strong>11</strong><strong>1</strong> and <strong>11</strong><strong>2</strong> as having the lowest binding affinity of −10.4 kJ/mol, characterized by specific molecular properties. Additionally, MD simulation provides insights into the dynamic behavior and interaction types of the protein-ligand complex, contributing to a deeper understanding of their stability and fluctuations.</div></div><div><h3>Conclusion</h3><div>The model validation parameters confirm the reliability and robustness of the model. The pharmacokinetics study validates the drug-likeness of the drug candidate through various parameters. The MD simulation sheds light on the dynamic behavior and interaction types of the protein-ligand complex, enhancing our understanding of their stability and fluctuations.</div></div>","PeriodicalId":100787,"journal":{"name":"Journal of Holistic Integrative Pharmacy","volume":"5 3","pages":"Pages 235-247"},"PeriodicalIF":0.0,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142322589","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-09-01DOI: 10.1016/j.jhip.2024.09.002
Zonghao Lin , Xinru Wei , Yuanzheng Wei , Zongyu Miao , Huixin Ye , Meihui Wu , Xiangying Liu , Lei Cai , Chuqin Yu
Objective
There are some problems in the evaluation of drug cardiotoxicity in zebrafish, such as unsystematic indicators and weak sensitivity. This study aims to explore the advantages and disadvantages of various evaluation methods in rapid cardiotoxicity assessment, and to identify and establish representative and highly sensitive evaluation indicators.
Methods
Four typical cardiotoxic drugs (Doxorubicin, 5-Fluorouracil, Ibuprofen and Lidocaine) with different concentrations were selected to act on zebrafish embryos. The death, cardiac malformation, heart rate, blood flow and sinus venosus-bulbus arteriosus (SV-BA) distance of zebrafish in each group were observed and recorded by stereo microscopy. The behavioral changes of zebrafish after drug treatment were counted and analyzed using a zebrafish behavior recorder. Adult zebrafish were used to screen the cardiotoxic expressed genes, and the spatiotemporal expression stability and concentration-dose dependence of the specifically highly expressed genes were studied.
Results
All the 4 drugs can reduce the heart rate and blood flow velocity of zebrafish embryos to varying degrees, increase the SV-BA distance of zebrafish embryos, reduce the activity behavior of zebrafish embryos, and have different degrees of inhibitory effects on the cardiac function of zebrafish. Among the selected 12 genes expressed only in the heart, one and only CMLC1 showed high specific expression in the heart of zebrafish. However, doxorubicin did not affect the expression of CMLC1 gene in a concentration-dose dependent manner, and the other three drugs could significantly induce the up-regulation of CMLC1 gene expression.
Conclusion
Ethology is a faster and more sensitive method than the traditional cardiotoxicity evaluation indicators (heart rate, blood flow velocity, and SV-BA distance). Zebrafish have a small number of highly heart-specific expressed genes and are not suitable for assessing cardiotoxicity based solely on heart-specific expression of circulating mRNA.
{"title":"Zebrafish as a rapid model system for early cardiotoxicity assessment of drugs","authors":"Zonghao Lin , Xinru Wei , Yuanzheng Wei , Zongyu Miao , Huixin Ye , Meihui Wu , Xiangying Liu , Lei Cai , Chuqin Yu","doi":"10.1016/j.jhip.2024.09.002","DOIUrl":"10.1016/j.jhip.2024.09.002","url":null,"abstract":"<div><h3>Objective</h3><div>There are some problems in the evaluation of drug cardiotoxicity in zebrafish, such as unsystematic indicators and weak sensitivity. This study aims to explore the advantages and disadvantages of various evaluation methods in rapid cardiotoxicity assessment, and to identify and establish representative and highly sensitive evaluation indicators.</div></div><div><h3>Methods</h3><div>Four typical cardiotoxic drugs (Doxorubicin, 5-Fluorouracil, Ibuprofen and Lidocaine) with different concentrations were selected to act on zebrafish embryos. The death, cardiac malformation, heart rate, blood flow and sinus venosus-bulbus arteriosus (SV-BA) distance of zebrafish in each group were observed and recorded by stereo microscopy. The behavioral changes of zebrafish after drug treatment were counted and analyzed using a zebrafish behavior recorder. Adult zebrafish were used to screen the cardiotoxic expressed genes, and the spatiotemporal expression stability and concentration-dose dependence of the specifically highly expressed genes were studied.</div></div><div><h3>Results</h3><div>All the 4 drugs can reduce the heart rate and blood flow velocity of zebrafish embryos to varying degrees, increase the SV-BA distance of zebrafish embryos, reduce the activity behavior of zebrafish embryos, and have different degrees of inhibitory effects on the cardiac function of zebrafish. Among the selected 12 genes expressed only in the heart, one and only <em>CMLC1</em> showed high specific expression in the heart of zebrafish. However, doxorubicin did not affect the expression of <em>CMLC1</em> gene in a concentration-dose dependent manner, and the other three drugs could significantly induce the up-regulation of <em>CMLC1</em> gene expression.</div></div><div><h3>Conclusion</h3><div>Ethology is a faster and more sensitive method than the traditional cardiotoxicity evaluation indicators (heart rate, blood flow velocity, and SV-BA distance). Zebrafish have a small number of highly heart-specific expressed genes and are not suitable for assessing cardiotoxicity based solely on heart-specific expression of circulating mRNA.</div></div>","PeriodicalId":100787,"journal":{"name":"Journal of Holistic Integrative Pharmacy","volume":"5 3","pages":"Pages 223-234"},"PeriodicalIF":0.0,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319850","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-08-13DOI: 10.1016/j.jhip.2024.08.001
Siyu Han, Jingrui Zheng, Weijian Chen, Ke Nie
Ferroptosis is a unique mode of cell death driven by iron-dependent lipid peroxidation, and the process is regulated by a variety of cellular metabolic pathways, including redox homeostasis, iron processing, and lipid metabolism. It has been shown that radiotherapy- and chemotherapy-induced gastrointestinal (GI) inflammation exhibits the key features of ferroptosis, including iron deposition, glutathione (GSH) depletion, glutathione peroxidase 4 (GPX4) inactivation and lipid peroxidation. In this paper, we found that ferroptosis plays an important role in radiotherapy- and chemotherapy-induced GI inflammation, and that elevating GSH levels, activating GPX4, inhibiting elevated levels of lipid peroxidation, and maintaining iron homeostasis significantly alleviated radiotherapy- and chemotherapy-induced GI inflammation. This suggests that ferroptosis may be a new target for the treatment of GI inflammation. In addition, we systematically summarize the potential mechanisms of traditional Chinese medicine (TCM) and its active ingredients in the treatment of GI inflammation, which may be effective in ameliorating radiotherapy- and chemotherapy-induced GI by acting on the key signaling pathways and mediators, such as Nrf2/HO-1, GSH/GPX4, polyunsaturated fatty acids (PUFAs), iron, and organic peroxides, which in turn inhibit the process of ferroptosis, and thereby effectively ameliorate the radiotherapy- and chemotherapy-induced GI inflammation. This finding provides a new potential approach for the treatment of such GI inflammation and demonstrates the potential value of TCM in modern medical treatment.
{"title":"Ferroptosis: A prospective therapeutic target for radiotherapy- and chemotherapy-induced gastrointestinal inflammation","authors":"Siyu Han, Jingrui Zheng, Weijian Chen, Ke Nie","doi":"10.1016/j.jhip.2024.08.001","DOIUrl":"10.1016/j.jhip.2024.08.001","url":null,"abstract":"<div><p>Ferroptosis is a unique mode of cell death driven by iron-dependent lipid peroxidation, and the process is regulated by a variety of cellular metabolic pathways, including redox homeostasis, iron processing, and lipid metabolism. It has been shown that radiotherapy- and chemotherapy-induced gastrointestinal (GI) inflammation exhibits the key features of ferroptosis, including iron deposition, glutathione (GSH) depletion, glutathione peroxidase 4 (GPX4) inactivation and lipid peroxidation. In this paper, we found that ferroptosis plays an important role in radiotherapy- and chemotherapy-induced GI inflammation, and that elevating GSH levels, activating GPX4, inhibiting elevated levels of lipid peroxidation, and maintaining iron homeostasis significantly alleviated radiotherapy- and chemotherapy-induced GI inflammation. This suggests that ferroptosis may be a new target for the treatment of GI inflammation. In addition, we systematically summarize the potential mechanisms of traditional Chinese medicine (TCM) and its active ingredients in the treatment of GI inflammation, which may be effective in ameliorating radiotherapy- and chemotherapy-induced GI by acting on the key signaling pathways and mediators, such as Nrf2/HO-1, GSH/GPX4, polyunsaturated fatty acids (PUFAs), iron, and organic peroxides, which in turn inhibit the process of ferroptosis, and thereby effectively ameliorate the radiotherapy- and chemotherapy-induced GI inflammation. This finding provides a new potential approach for the treatment of such GI inflammation and demonstrates the potential value of TCM in modern medical treatment.</p></div>","PeriodicalId":100787,"journal":{"name":"Journal of Holistic Integrative Pharmacy","volume":"5 3","pages":"Pages 160-173"},"PeriodicalIF":0.0,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2707368824000426/pdfft?md5=00b69cca92d1e9f23658ef4bb6602d01&pid=1-s2.0-S2707368824000426-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141979281","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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