{"title":"利用海洋生物活性化合物:对类风湿性关节炎和重度抑郁症治疗的计算机洞察","authors":"Santhiya Panchalingam, Govindaraju Kasivelu","doi":"10.1016/j.compbiolchem.2025.108452","DOIUrl":null,"url":null,"abstract":"<div><div>The quest for the discovery of novel therapeutic agents’ increases day by day owing to the increased incidence of drug-resistant infections, chronic diseases, and a need for discovering novel treatments. Conventionally, the sources for molecules of drugs have remained from terrestrial plants and microorganisms, yet the chemical adaptability of marine organisms presents something very unique in chemical terms and remains an uncharted frontier. Marine bioactive compounds-chemicals produced by marine organisms that have positive health impacts on humans-attract particular interest due to their pharmaceutical potential. Marine organisms range from macroalgae (seaweeds), microalgae, and sponges to molluscs, echinoderms, and fish. Each of these categories generates a variety of bioactive compounds that have unique biochemical properties. Many marine-derived compounds have exhibited strong antimicrobial activity, anticancer activity and neuroprotective effects. Despite the enormous potential of marine bioactive compounds in drug discovery, several challenges like Accessibility and Sustainability, Complexity of Marine Compounds, and Regulation and Approval act as bottlenecks in taking them from the lab to the clinic. It is an imperative task to tackle these challenges for a complete development of marine pharmacopoeia. This review emphasizes on the possible application of chemicals emanating from marine sources as lead molecules for the prevention of major depressive disorder and rheumatoid arthritis.</div></div>","PeriodicalId":10616,"journal":{"name":"Computational Biology and Chemistry","volume":"118 ","pages":"Article 108452"},"PeriodicalIF":2.6000,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Harnessing marine bioactive compounds: In silico insights into therapeutics for rheumatoid arthritis and major depressive disorder\",\"authors\":\"Santhiya Panchalingam, Govindaraju Kasivelu\",\"doi\":\"10.1016/j.compbiolchem.2025.108452\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The quest for the discovery of novel therapeutic agents’ increases day by day owing to the increased incidence of drug-resistant infections, chronic diseases, and a need for discovering novel treatments. Conventionally, the sources for molecules of drugs have remained from terrestrial plants and microorganisms, yet the chemical adaptability of marine organisms presents something very unique in chemical terms and remains an uncharted frontier. Marine bioactive compounds-chemicals produced by marine organisms that have positive health impacts on humans-attract particular interest due to their pharmaceutical potential. Marine organisms range from macroalgae (seaweeds), microalgae, and sponges to molluscs, echinoderms, and fish. Each of these categories generates a variety of bioactive compounds that have unique biochemical properties. Many marine-derived compounds have exhibited strong antimicrobial activity, anticancer activity and neuroprotective effects. Despite the enormous potential of marine bioactive compounds in drug discovery, several challenges like Accessibility and Sustainability, Complexity of Marine Compounds, and Regulation and Approval act as bottlenecks in taking them from the lab to the clinic. It is an imperative task to tackle these challenges for a complete development of marine pharmacopoeia. This review emphasizes on the possible application of chemicals emanating from marine sources as lead molecules for the prevention of major depressive disorder and rheumatoid arthritis.</div></div>\",\"PeriodicalId\":10616,\"journal\":{\"name\":\"Computational Biology and Chemistry\",\"volume\":\"118 \",\"pages\":\"Article 108452\"},\"PeriodicalIF\":2.6000,\"publicationDate\":\"2025-04-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational Biology and Chemistry\",\"FirstCategoryId\":\"99\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S1476927125001124\",\"RegionNum\":4,\"RegionCategory\":\"生物学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"BIOLOGY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Biology and Chemistry","FirstCategoryId":"99","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1476927125001124","RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"BIOLOGY","Score":null,"Total":0}
Harnessing marine bioactive compounds: In silico insights into therapeutics for rheumatoid arthritis and major depressive disorder
The quest for the discovery of novel therapeutic agents’ increases day by day owing to the increased incidence of drug-resistant infections, chronic diseases, and a need for discovering novel treatments. Conventionally, the sources for molecules of drugs have remained from terrestrial plants and microorganisms, yet the chemical adaptability of marine organisms presents something very unique in chemical terms and remains an uncharted frontier. Marine bioactive compounds-chemicals produced by marine organisms that have positive health impacts on humans-attract particular interest due to their pharmaceutical potential. Marine organisms range from macroalgae (seaweeds), microalgae, and sponges to molluscs, echinoderms, and fish. Each of these categories generates a variety of bioactive compounds that have unique biochemical properties. Many marine-derived compounds have exhibited strong antimicrobial activity, anticancer activity and neuroprotective effects. Despite the enormous potential of marine bioactive compounds in drug discovery, several challenges like Accessibility and Sustainability, Complexity of Marine Compounds, and Regulation and Approval act as bottlenecks in taking them from the lab to the clinic. It is an imperative task to tackle these challenges for a complete development of marine pharmacopoeia. This review emphasizes on the possible application of chemicals emanating from marine sources as lead molecules for the prevention of major depressive disorder and rheumatoid arthritis.
期刊介绍:
Computational Biology and Chemistry publishes original research papers and review articles in all areas of computational life sciences. High quality research contributions with a major computational component in the areas of nucleic acid and protein sequence research, molecular evolution, molecular genetics (functional genomics and proteomics), theory and practice of either biology-specific or chemical-biology-specific modeling, and structural biology of nucleic acids and proteins are particularly welcome. Exceptionally high quality research work in bioinformatics, systems biology, ecology, computational pharmacology, metabolism, biomedical engineering, epidemiology, and statistical genetics will also be considered.
Given their inherent uncertainty, protein modeling and molecular docking studies should be thoroughly validated. In the absence of experimental results for validation, the use of molecular dynamics simulations along with detailed free energy calculations, for example, should be used as complementary techniques to support the major conclusions. Submissions of premature modeling exercises without additional biological insights will not be considered.
Review articles will generally be commissioned by the editors and should not be submitted to the journal without explicit invitation. However prospective authors are welcome to send a brief (one to three pages) synopsis, which will be evaluated by the editors.