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Antiparasitic Activity and Potential Active Compounds from Azadirachta Indica Revealed by Affinity Ultrafiltration Chromatography–Mass Spectrometry with Acetylcholinesterase and Lactate Dehydrogenases

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Journal of Analysis and Testing 2024年第4期8卷 403-414页

作者： Minxia Fan tojofaniry fabien rakotondrabe Guilin Chen Mingquan Guo Key Laboratory of Plant Germplasm Enhancement and Specialty Agriculture Wuhan Botanical Garden Chinese Academy of Sciences Sino-Africa Joint Research Center Chinese Academy of Sciences Ningbo Cixi Institute of Biomedical Engineering Ningbo Institute of Materials Technology and Engineering Chinese Academy of Sciences

Azadirachta indica（ A. indica） has traditionally been used to treat parasitic diseases, while its antiparasitic compounds and their mechanism remain ambiguous. Acetylcholinesterase（AChE） and lactate dehydrogenases（LDH） are the key target enzymes in the survival of parasites. At present, an integrated method combining affinity ultrafiltration-liquid chromatography–mass spectrometry（UF-LC–MS） with molecular docking was established to screen antiparasitic compounds targeting AChE and LDH from A. indica. The alamarBlue?and Ellman method, which revealed that ethyl acetate（EA） fraction exhibited powerful antitrypanosomic and AChE inhibitory activity, was submitted to UF-LC–MS and molecular docking. Afterward, D-（+）-catechin and（-）-epicatechin were considered potential AChE inhibitors with binding degree（BD） values of 38.04–38.43% and binding energy（BE） values from-8.29 to-7.76 kcal/mol. Carnosol was identified as a potential AChE and LDH dual inhibitor with BD values of 42.01% and 26.02%, and BE values of-9.62 and-9.06 kcal/mol, respectively. Finally, carnosol, D-（+）-catechin, and（-）-epicatechin displayed significant AChE inhibitory activity with the IC 50 values of 40.66 ± 3.10, 54.98 ± 9.65, and 72.93 ± 1.32 μmol/L, respectively. Collectively, the integrated strategy is effective to screen and identify AChE and LDH inhibitors from A. indica, and D-（+）-catechin,（-）-epicatechin, and carnosol are expected to be natural lead compounds for the treatment of parasitic diseases. Besides using UF-LC–MS to screen for antiparasitic compounds from A. indica, this study offers a strategy for screening active components of medicinal plants.

关键词： Azadirachta indica Molecular docking Parasitic diseases UF-LC–MS

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Simultaneous Screening and Analysis of Anti-inflammatory and Antiproliferative Compounds from Euphorbia maculata Combining Bio-affinity Ultrafiltration with Multiple Drug Targets

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Journal of Analysis and Testing 2022年第2期6卷 98-110页

作者： tojofaniry fabien rakotondrabe Min-Xia Fan Yong-Li Zhang Ming-Quan Guo CAS Key Laboratory of Plant Germplasm Enhancement and Specialty Agriculture Wuhan Botanical GardenChinese Academy of SciencesWuhan 430074China University of Chinese Academy of Sciences Beijing 100049China Sino-Africa Joint Research Center Chinese Academy of SciencesWuhan 430074China Innovation Academy for Drug Discovery and Development Chinese Academy of SciencesShanghai 201203China

Euphorbia maculata has long been used for managing different impairments in Asian ***,its antioxidant,anti-inflammatory and antiproliferative potentialities,along with its potential bioactive compounds remain *** this context,a bio-a ffinity ultrafiltration strategy was developed to fish out ligand candidates against Cycloxygenase-2(COX-2),Topoisomerase I(Topo I),and TopoisomeraseⅡ(TopoⅡ).Thereafter,lead compounds activities were assessed in silico and in vitro for ascertaining the screening results and forecasting its corresponding *** a result,the *** ethyl acetate(EMEA)fraction showed interesting COX-2 inhibition activity with an IC 50 value of 0.67±0.09μg/mL,as well as good growth inhibitions for three malignant cell *** chemical fingerprinting was also conducted to enable a tentative identification of 17 compounds,among which,11 were assessed as ligand candidates to COX-2,8 compounds to Topo I,and 10 compounds to TopoⅡ.Dihydromyricetin and quercetin-3-O-arabinoside were revealed to be multipotent compounds which exerted good a ffinity to the three targeted enzymes,and also supported with their molecular docking simulations and in vitro assay *** interrelationship between ***’s associated activities(antioxidant,anti-inflammatory and antiproliferative)was revealed with the corresponding multipotent phytochemical active components from this *** also provided a useful direction for its empirical traditional use and further explorations in the near future.

关键词： Euphorbia maculata Antioxidant Anti-infl ammatory Antiproliferative UF-UPLC-QTOF-MS/MS Multipotent compounds

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