Timothy Prince Chidike Ezeorba, Ifeoma Felicia Chukwuma, Augusta Chidera Obieshi, Ozoemena Emmanuel Eje, Treasure Nneka Nelson, Goodnews Ikuesiri Agare, Nawal Al-Hoshani, Nada F. Alahmady, Mohnad Abdalla
{"title":"辣木植物化学物质作为组织蛋白酶B调节剂治疗阿尔茨海默病的潜力：来自分子对接和动力学模拟的见解","authors":"Timothy Prince Chidike Ezeorba, Ifeoma Felicia Chukwuma, Augusta Chidera Obieshi, Ozoemena Emmanuel Eje, Treasure Nneka Nelson, Goodnews Ikuesiri Agare, Nawal Al-Hoshani, Nada F. Alahmady, Mohnad Abdalla","doi":"10.1186/s43094-025-00894-4","DOIUrl":null,"url":null,"abstract":"<div><h3>Background</h3><p>Alzheimer’s disease (AD) presents a significant challenge in healthcare due to its progressive neurodegenerative nature. Current treatments are limited, prompting the search for novel therapeutic strategies. Phytochemicals from medicinal plants offer potential neuroprotective effects, targeting various pathways implicated in AD pathogenesis. <i>Moringa oleifera</i>, known for its diverse health benefits, presents a promising source of phytochemicals with therapeutic potential against AD. This study aimed to investigate the neuroprotective properties of <i>M. oleifera</i> phytochemicals, particularly their interactions with cathepsin B, a novel target in AD pathology.</p><h3>Results</h3><p>Phytochemical analysis of <i>M. oleifera</i> seed extract revealed the presence of bioactive compounds, including catechin, naringenin, and ellagic acid, among others. Molecular docking simulations identified moringyne and ellagic acid as top candidates for interacting with cathepsin B, showing favorable binding affinities compared to a standard drug (Z-FA.FMK). Furthermore, ADMET prediction indicated favorable pharmacokinetic properties for moringyne and ellagic acid, suggesting their suitability as oral drugs. Molecular dynamics simulations confirmed stable interactions between the identified compounds and cathepsin B over 250 ns, with ellagic acid exhibiting superior stability. MM/GBSA analysis ranked ellagic acid as the most potent inhibitor of cathepsin B, supporting its potential therapeutic efficacy.</p><h3>Conclusion</h3><p>This study demonstrates the potential of <i>M. oleifera</i> phytochemicals, particularly moringyne and ellagic acid, as novel therapeutic agents against AD through their interaction with cathepsin B. These findings further demonstrate the importance of natural compounds in drug discovery and development for neurodegenerative diseases. Further preclinical and clinical studies are warranted to validate the efficacy and safety of moringyne and ellagic acid in AD treatment.</p></div>","PeriodicalId":577,"journal":{"name":"Future Journal of Pharmaceutical Sciences","volume":"11 1","pages":""},"PeriodicalIF":3.0000,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://fjps.springeropen.com/counter/pdf/10.1186/s43094-025-00894-4","citationCount":"0","resultStr":"{\"title\":\"Therapeutic potential of Moringa oleifera phytochemicals as modulators of cathepsin B for Alzheimer’s disease management: insights from molecular docking and dynamics simulations\",\"authors\":\"Timothy Prince Chidike Ezeorba, Ifeoma Felicia Chukwuma, Augusta Chidera Obieshi, Ozoemena Emmanuel Eje, Treasure Nneka Nelson, Goodnews Ikuesiri Agare, Nawal Al-Hoshani, Nada F. Alahmady, Mohnad Abdalla\",\"doi\":\"10.1186/s43094-025-00894-4\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><h3>Background</h3><p>Alzheimer’s disease (AD) presents a significant challenge in healthcare due to its progressive neurodegenerative nature. Current treatments are limited, prompting the search for novel therapeutic strategies. Phytochemicals from medicinal plants offer potential neuroprotective effects, targeting various pathways implicated in AD pathogenesis. <i>Moringa oleifera</i>, known for its diverse health benefits, presents a promising source of phytochemicals with therapeutic potential against AD. This study aimed to investigate the neuroprotective properties of <i>M. oleifera</i> phytochemicals, particularly their interactions with cathepsin B, a novel target in AD pathology.</p><h3>Results</h3><p>Phytochemical analysis of <i>M. oleifera</i> seed extract revealed the presence of bioactive compounds, including catechin, naringenin, and ellagic acid, among others. Molecular docking simulations identified moringyne and ellagic acid as top candidates for interacting with cathepsin B, showing favorable binding affinities compared to a standard drug (Z-FA.FMK). Furthermore, ADMET prediction indicated favorable pharmacokinetic properties for moringyne and ellagic acid, suggesting their suitability as oral drugs. Molecular dynamics simulations confirmed stable interactions between the identified compounds and cathepsin B over 250 ns, with ellagic acid exhibiting superior stability. MM/GBSA analysis ranked ellagic acid as the most potent inhibitor of cathepsin B, supporting its potential therapeutic efficacy.</p><h3>Conclusion</h3><p>This study demonstrates the potential of <i>M. oleifera</i> phytochemicals, particularly moringyne and ellagic acid, as novel therapeutic agents against AD through their interaction with cathepsin B. These findings further demonstrate the importance of natural compounds in drug discovery and development for neurodegenerative diseases. Further preclinical and clinical studies are warranted to validate the efficacy and safety of moringyne and ellagic acid in AD treatment.</p></div>\",\"PeriodicalId\":577,\"journal\":{\"name\":\"Future Journal of Pharmaceutical Sciences\",\"volume\":\"11 1\",\"pages\":\"\"},\"PeriodicalIF\":3.0000,\"publicationDate\":\"2025-10-08\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://fjps.springeropen.com/counter/pdf/10.1186/s43094-025-00894-4\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Future Journal of Pharmaceutical Sciences\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://link.springer.com/article/10.1186/s43094-025-00894-4\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"PHARMACOLOGY & PHARMACY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Future Journal of Pharmaceutical Sciences","FirstCategoryId":"1085","ListUrlMain":"https://link.springer.com/article/10.1186/s43094-025-00894-4","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHARMACOLOGY & PHARMACY","Score":null,"Total":0}
Therapeutic potential of Moringa oleifera phytochemicals as modulators of cathepsin B for Alzheimer’s disease management: insights from molecular docking and dynamics simulations
Background
Alzheimer’s disease (AD) presents a significant challenge in healthcare due to its progressive neurodegenerative nature. Current treatments are limited, prompting the search for novel therapeutic strategies. Phytochemicals from medicinal plants offer potential neuroprotective effects, targeting various pathways implicated in AD pathogenesis. Moringa oleifera, known for its diverse health benefits, presents a promising source of phytochemicals with therapeutic potential against AD. This study aimed to investigate the neuroprotective properties of M. oleifera phytochemicals, particularly their interactions with cathepsin B, a novel target in AD pathology.
Results
Phytochemical analysis of M. oleifera seed extract revealed the presence of bioactive compounds, including catechin, naringenin, and ellagic acid, among others. Molecular docking simulations identified moringyne and ellagic acid as top candidates for interacting with cathepsin B, showing favorable binding affinities compared to a standard drug (Z-FA.FMK). Furthermore, ADMET prediction indicated favorable pharmacokinetic properties for moringyne and ellagic acid, suggesting their suitability as oral drugs. Molecular dynamics simulations confirmed stable interactions between the identified compounds and cathepsin B over 250 ns, with ellagic acid exhibiting superior stability. MM/GBSA analysis ranked ellagic acid as the most potent inhibitor of cathepsin B, supporting its potential therapeutic efficacy.
Conclusion
This study demonstrates the potential of M. oleifera phytochemicals, particularly moringyne and ellagic acid, as novel therapeutic agents against AD through their interaction with cathepsin B. These findings further demonstrate the importance of natural compounds in drug discovery and development for neurodegenerative diseases. Further preclinical and clinical studies are warranted to validate the efficacy and safety of moringyne and ellagic acid in AD treatment.
期刊介绍：
Future Journal of Pharmaceutical Sciences (FJPS) is the official journal of the Future University in Egypt. It is a peer-reviewed, open access journal which publishes original research articles, review articles and case studies on all aspects of pharmaceutical sciences and technologies, pharmacy practice and related clinical aspects, and pharmacy education. The journal publishes articles covering developments in drug absorption and metabolism, pharmacokinetics and dynamics, drug delivery systems, drug targeting and nano-technology. It also covers development of new systems, methods and techniques in pharmacy education and practice. The scope of the journal also extends to cover advancements in toxicology, cell and molecular biology, biomedical research, clinical and pharmaceutical microbiology, pharmaceutical biotechnology, medicinal chemistry, phytochemistry and nutraceuticals.
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