Hamna Yasin, Zubaida Yousaf, Muhammad Bilal, Arusa Aftab, Tahira Aziz Mughal, Mian Muhammad Mubasher
{"title":"Computational and Molecular Profiling of the Anticancer Properties of Thuja occidentalis L. From Southern Punjab.","authors":"Hamna Yasin, Zubaida Yousaf, Muhammad Bilal, Arusa Aftab, Tahira Aziz Mughal, Mian Muhammad Mubasher","doi":"10.1002/cbdv.202500739","DOIUrl":"https://doi.org/10.1002/cbdv.202500739","url":null,"abstract":"<p><p>Breast cancer is the most commonly diagnosed cancer worldwide. Thuja occidentalis L., a medicinal plant native to Southern Punjab, Pakistan, is evaluated for its potential anticancer properties through a combination of computational and experimental approaches. A comprehensive screening identified 87 bioactive compounds, from which four isothujol, p-coumaric acid, cedrol, and kaempferol were selected for further analysis on the basis of their oral bioavailability and drug-likeness properties. Molecular docking studies indicated strong binding affinities between these compounds and key breast cancer-related targets, including PARP1, ESR1, MDM2, EGFR, and HIF1A. A Venn diagram and protein-protein interaction (PPI) network analysis revealed 16 common targets that are likely involved in the plant's anticancer effects. KEGG pathway and Gene Ontology (GO) analyses identified 26 cancer-related pathways, including breast cancer, estrogen signaling, and PI3K-Akt signaling pathways. Molecular docking showed binding affinity ranges between -6.2 and -9.6 kcal/mol. The cytotoxic effects of two T. occidentalis extracts, ethyl acetate and n-hexane, were assessed using the MCF-7 breast cancer cell line. The ethyl acetate extract exhibited a dose-dependent cytotoxic effect, with significant inhibition at concentrations as low as 25 µg/mL, whereas the n-hexane extract showed limited activity. Liquid Chromatography-Mass Spectrometry (LC-MS) revealed the presence of key bioactive compounds, such as thujone, cedrol, kaempferol, and quercetin, known for their anticancer properties. In silico studies also suggested that isothujol may induce cancer cell apoptosis by activating the unfolded protein response (UPR) pathway and modulating pro-apoptotic factors. Overall, this study provides valuable insights into the molecular mechanisms underlying the anticancer effects of T. occidentalis, highlighting its potential as a source of therapeutic agents for breast cancer treatment. Further experimental validation is warranted to confirm these findings.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e00739"},"PeriodicalIF":2.3,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144224436","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Endoplasmic Reticulum Stress and Liver Cancer: Regulation Through Natural Products.","authors":"Nidhi Sharma, Meenakshi Gupta, Mridul Guleria, Myeisha Anand, Arprita Malhan, Hawagiray R Chitme, Sudarshan Singh, Maryam Sarwat","doi":"10.1002/cbdv.202500592","DOIUrl":"https://doi.org/10.1002/cbdv.202500592","url":null,"abstract":"<p><p>Cancer is the prime cause of mortality and morbidity globally that demands a proactive strategy for the cure. Despite the availability of several anticancer management approaches and drugs, the treatment remains unsatisfactory due to associated unwanted effects and resistance by cancer cells. Extracellular factors, such as hypoxia, nutrient distress, and pH imbalance, cause alteration in endoplasmic reticulum (ER) homeostasis, which, in turn, accumulates misfolded and unfolded proteins in the lumen of ER selectively recognized as ER-stress. Cancer is strongly connected with ER-stress. Impairment of ER homeostasis activates the cascade of signaling events called un-folded protein response (UPR). The primary aim of UPR is to regulate ER functioning by activating the transmembrane sensors such as protein kinase RNA such as inositol-requiring enzyme 1α (IRE1α), ER kinase (PERK), and activating transcription factor 6 (ATF6). ER-stress may contribute to the cytotoxic properties of herbal products. Natural products perform a pivotal role in malignance management due to their specific therapeutic profile and lesser side effects, compared to synthetic active pharmaceuticals. The natural products are rich in potent bioactive compounds with coordinated, multi-level, and multi-targeted effects that can be utilized in management of various cancers. In recent years, a greater variety of phytopharmaceutical derived from plants have been used alongside conventional chemotherapeutic agents to manage liver cancer. This has improved clinical efficacy through several mechanisms, such as reversing multiple drug resistance, enhancing immunity, suppressing angiogenesis, inducing apoptosis and inhibiting tumor growth, while decreasing side effects. Numerous natural compounds can either reduce or increase ER-stress in order to promote the death of cancerous cells by activating apoptotic pathways and modifying ER-stress responses. In this review, the anticancer activity of some potent bioactive compounds such as curcumin (CUR), guggulsterone (GUG), resveratrol (RES), garcinol (Gal), verrucarin A (Ver-A), berberine (BBR), celastrol (CeL), baicalein (BaI), capsaicin (CAP), galangin (GA), kaempferol (KaE), piperlongumine (PL), licochalcone-A (LiC-A), Rg3, and saffron (SAF) with special preference to ER modulation in liver cancer have been presented briefly.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e00592"},"PeriodicalIF":2.3,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144233344","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Jiao-Jiao Wang, Qin Peng, Hui-Li Kang, Yi Jiang, Hua-Wei Zhang, Dong-Dong Zhang, Yu-Ze Li, Yun-Dong Xie, Xiao-Mei Song, Chong Deng
{"title":"Exploring the Effects of Effective Parts of Schisandra sphenanthera on the Gut-Brain Axis of Type 2 Diabetes Mellitus Rats Based on Metabolomic and Proteomic Approaches.","authors":"Jiao-Jiao Wang, Qin Peng, Hui-Li Kang, Yi Jiang, Hua-Wei Zhang, Dong-Dong Zhang, Yu-Ze Li, Yun-Dong Xie, Xiao-Mei Song, Chong Deng","doi":"10.1002/cbdv.202500682","DOIUrl":"https://doi.org/10.1002/cbdv.202500682","url":null,"abstract":"<p><p>Schisandra sphenanthera (Schisandra sphenanthera Rehd. et Wils) is first recorded in the Shennong Bencao Jing (Shennong's Classic of Materia Medica). It is clinically effective in Neire Xiaoke. In traditional Chinese medicine, type 2 diabetes mellitus (T2DM) can be broadly classified as a \"thirst-quenching disease\" based on its clinical manifestations. However, the mechanism of action of S. sphenanthera in the treatment of T2DM remains unclear. This study aims to investigate the mechanism of the total dichloromethane extraction phase of ethanol extract from S. sphenanthera (T-SDP) in treating T2DM and preventing its complication- brain injury by regulating the gut-brain axis. The main ingredients of T-SDP were identified by gas chromatograph-mass spectrometer analysis. High-sugar and high-fat feeding combined with streptozotocin injection-induced T2DM rats were used to assess the antidiabetic effect and mechanism of T-SDP. We performed untargeted metabolomics to analyze intestinal contents and polymerase chain reaction and western blot to analyze the expression of intestinal sweet taste receptors (STRs). Additionally, we employed proteomics and immunohistochemistry to detect protein changes in rat brain tissue. The data revealed that T-SDP was mainly composed of lignins and terpenes. It improved glucose and lipid metabolism, insulin resistance, and antioxidant capacity of brain tissue in T2DM rats. T-SDP regulated intestinal metabolite levels and increased the expression of T1R2, T1R3, TRPM5, Ga gust, and PG mRNA and TRPM5, T1R3, Ga gust, and GLP-1 proteins in the intestine. In addition, T-SDP regulated proteins in brain tissues of T2DM rats. T-SDP is effective in treating T2DM and its complication-brain injury by modulating intestinal metabolites and STR pathway to activate the gut-brain axis and increase synaptic plasticity in brain tissue to lower blood glucose and improve insulin resistance.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e00682"},"PeriodicalIF":2.3,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144233345","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Frederick Boye Annang, Guiomar Pérez-Moreno, Cristina Bosch-Navarrete, Victor González-Menéndez, Jesús Martín, Mercedes Pérez-Bonilla, Luis M Ruiz-Pérez, Olga Genilloud, Dolores González-Pacanowska, Francisca Vicente, Fernando Reyes
{"title":"Bovistols E and F, New bis-Sesquiterpenes Isolated From Psathyrella microrhiza CF-117891.","authors":"Frederick Boye Annang, Guiomar Pérez-Moreno, Cristina Bosch-Navarrete, Victor González-Menéndez, Jesús Martín, Mercedes Pérez-Bonilla, Luis M Ruiz-Pérez, Olga Genilloud, Dolores González-Pacanowska, Francisca Vicente, Fernando Reyes","doi":"10.1002/cbdv.202500538","DOIUrl":"https://doi.org/10.1002/cbdv.202500538","url":null,"abstract":"<p><p>Bioactivity-based purification of the acetone extract of a culture of the fungus Psathyrella microrhiza CF-117891 led to the isolation of the new bis-sesquiterpenes bovistols E and F (1 and 2) together with the anti-plasmodial coriolic acid (3). The structures of the new compounds isolated were determined by a combination of positive electrospray ionization time-of-flight mass spectrometry and nuclear magnetic resonance spectroscopy. Of the three compounds isolated, coriolic acid displayed previously unreported moderate anti-Plasmodium falciparum 3D7 activity, with a half-maximal effective concentration value of 17.8 µM, whereas the new bovistols did not show any biological activity in their pure forms against this parasite nor against Trypanosoma cruzi Tulahuen parasites.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e00538"},"PeriodicalIF":2.3,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144224435","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Bui Thi Mai Anh, Nguyen Thi Mai, Tran Thuy Nga, Bui Thi Nha Trang, Dan Thi Thuy Hang, Nguyen Phuong Thao, Bui Huu Tai, Phan Van Kiem
{"title":"Four Earlier Unidentified Compounds Isolated From Zanthoxylum rhetsa and Their NO Inhibitory Activity.","authors":"Bui Thi Mai Anh, Nguyen Thi Mai, Tran Thuy Nga, Bui Thi Nha Trang, Dan Thi Thuy Hang, Nguyen Phuong Thao, Bui Huu Tai, Phan Van Kiem","doi":"10.1002/cbdv.202501328","DOIUrl":"https://doi.org/10.1002/cbdv.202501328","url":null,"abstract":"<p><p>The plant Zanthoxylum rhetsa has been used for centuries as both food and traditional medicine by the Vietnamese people to treat some diseases. Using various chromatography methods, four earlier unidentified compounds (1-4), along with eight known compounds (5-12), were isolated from the leaves of Z. rhetsa. The chemical structures of these compounds were elucidated based on the extensive spectroscopic interpretation of HRESIMS, 1D, and 2D NMR spectra. The absolute configurations of compounds 1 and 2 were determined by experimental CD spectra. Compounds 3 and 7 exhibited the most significant inhibition of NO production in LPS-activated RAW264.7 cells, with IC<sub>50</sub> values of 45.32 and 67.58 µM, respectively, compared to the positive control, dexamethasone, which showed an IC<sub>50</sub> value of 13.12 µM. The other isolated compounds displayed moderate to low inhibitory effects, with IC<sub>50</sub> values ranging from 88.98 to 95.17 µM.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e01328"},"PeriodicalIF":2.3,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144224437","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Fanying Meng, Yihua Wang, Yang Liu, Zezhuang Hao, Fenglin Li, Ye Wang, Yuling Ding, Yong Li, Yunfei Jiang
{"title":"Naturally Occurring New Peptides From Velvet Antler of Cervus nippon Temminck: Structural Characterization and Organic Synthesis, Antioxidant and Anti-melanogenic Effects Using In Vitro Cell Models and In Vivo Zebrafish Models.","authors":"Fanying Meng, Yihua Wang, Yang Liu, Zezhuang Hao, Fenglin Li, Ye Wang, Yuling Ding, Yong Li, Yunfei Jiang","doi":"10.1002/cbdv.202500288","DOIUrl":"https://doi.org/10.1002/cbdv.202500288","url":null,"abstract":"<p><p>The aim of this study was to reveal the chemical basis and mechanism of antioxidant and anti-melanin effects of the Cervus nippon Temminck velvet antler. The water extract and four enzymatic products (Alcalase, pepsin, protamex, and trypsin) were screened for their activities by 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) and 1,1-diphenyl-2-trinitrophenyl hydrazine free radical scavenging activities. Ultrafiltration and liquid chromatography-tandem mass spectrometry characterization followed. Molecular docking predicted the most active peptide (VVYPW, a known oligopeptide first identified in velvet antler), which was then synthesized using solid-phase peptide synthesis technology. The mechanism of antioxidant activity and antimelanotic activity of the synthesized peptide was tested in vitro (HaCaT and B16F10 cells) and in vivo (zebrafish model). The synthesized VVYPW peptide (yield: 67.3%; purity: 98.21%) modulated intracellular GSH-PX, SOD, and MDA activities, neutralized reactive oxygen species production, inhibited tyrosinase activity and melanin synthesis, and down-regulated tyrosinase, tyrosinase-related protein-1, tyrosinase-related protein-2 and microphthalmia-associated transcription factor messenger RNA expression and reduced zebrafish skin pigmentation. These results suggest that VVYPW has excellent antioxidant and anti-melanin effects properties and has the potential for the development of anti-aging and skin-whitening products.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e00288"},"PeriodicalIF":2.3,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144233347","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Some Biochemical Properties and Phytochemical Contents of Extracts of Tamarix arabica.","authors":"Afnan Ali Alshepy, Müslüm Kuzu","doi":"10.1002/cbdv.202402246","DOIUrl":"https://doi.org/10.1002/cbdv.202402246","url":null,"abstract":"<p><p>Preparations of plant origin may be used directly for traditional treatment and may also be an origin for drugs used in modern medicine. Within the scope of the study, extracts were obtained from the leaf parts of the Tamarix arabica plant using the maceration method with methanol, ethanol, petroleum ether, and chloroform solvents. Antioxidant capacities of the extracts were determined using 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) diammonium, 2,2-diphenyl-1-picrylhydrazyl, Cu<sup>2+</sup> reducing capacity, and ferric ion-reducing antioxidant power methods. Moreover, the in vitro effects of extracts on α-amylase, α-glycosidase, carbonic anhydrase (CA)-I, II, and acetylcholinesterase (AChE) were investigated. At different concentrations, the extract with the highest Fe<sup>3+</sup> and Cu<sup>2+</sup> reduction capacity was ethanol (TAE). While TAE had the most potent activation effect for α-amylase, the extracts with the most potent inhibitory effect were TAE, petroleum ether for CA-I, chloroform for CA-II, and, methanol for AChE. The phytochemical content of the methanol extract was determined using liquid chromatography-tandem mass spectrometry. Within the framework of the findings obtained, it may be suggested that the extracts obtained from T. arabica may have antioxidant effects and can be used in the treatment of some diseases due to their effects on some enzyme activities used as therapeutic targets.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e02246"},"PeriodicalIF":2.3,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144233349","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Research on the Pharmacodynamic Substances and Mechanism of Action of Tibetan Medicine Liuwei Muxiang Powder in the Treatment of Ethanol-Induced Gastric Ulcer Model of GES1 Cell.","authors":"Haisha Lu, Tianle Zhang, Jian Liang, Jinxiang Zeng, Junwei He, Jixiao Zhu, Jinbin Yuan, Xuelan Fu, Huiqing Li, Guoyue Zhong","doi":"10.1002/cbdv.202500722","DOIUrl":"https://doi.org/10.1002/cbdv.202500722","url":null,"abstract":"<p><p>Gastric ulcer (GU) is one of the most common diseases in humans. Liuwei Muxiang powder (LWMXP), a Tibetan medicine, is a traditional compound prescription used for treating GUs. However, there is currently no in-depth report on its effective substances and action mechanisms. In this study, first, the method of serum pharmacochemistry was adopted to identify 61 prototype components and 18 metabolites of LWMXP. Then, network pharmacology was used to predict the core components, key targets, and important pathways of LWMXP for treating GUs. Subsequently, the effects of LWMXP and its core components on the viability, biochemical indices, cell cycle, reactive oxygen species (ROS), and apoptosis rate of gastric epithelial cell line-1 (GES1) cells in the ethanol-induced GU model were explored. After that, molecular docking was utilized to predict the interactions between the positive drug (omeprazole), six core components, and eight key targets of the PI3K-AKT signaling pathway, and Western blot experiment was carried out for verification. Finally, it was determined that LWMXP for treating GES1 cells in the ethanol-induced GU model mainly acts on the PI3K-AKT signaling pathway, and its effective substances include protopine, piperine, eugenol, methyl gallate, gallic acid, and costunolide. This provides ideas for the follow-up research of LWMXP.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e00722"},"PeriodicalIF":2.3,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144224440","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Nguyen Thi Kim Thuy, Nguyen Duc Duy, Nguyen Thi Hanh, Nguyen Quang Huy, Nguyen Van Huan, Quan Cam Thuy, Bui Huu Tai, Phan Van Kiem
{"title":"Two Earlier Undescribed Flavanone Glycosides From the Leaves of Croton dongnaiensis With Their Acetylcholinesterase Inhibitory Activity.","authors":"Nguyen Thi Kim Thuy, Nguyen Duc Duy, Nguyen Thi Hanh, Nguyen Quang Huy, Nguyen Van Huan, Quan Cam Thuy, Bui Huu Tai, Phan Van Kiem","doi":"10.1002/cbdv.202501463","DOIUrl":"https://doi.org/10.1002/cbdv.202501463","url":null,"abstract":"<p><p>Two undescribed flavanol glycosides (1 and 2), together with 10 known phenolic compounds (3-12) were isolated from the leaves of Croton dongnaiensis. Their chemical structures were determined by high-resolution electrospray ionization mass spectrometry and nuclear magnetic resonance spectra. The absolute configuration of compounds 1 and 2 were elucidated by electronic circular dichroism spectra. Compounds 1-12 showed weak acetylcholinesterase inhibitory activity with IC<sub>50</sub> values ranging from 72.31 ± 2.14 to 251.24 ± 6.18 µM.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e01463"},"PeriodicalIF":2.3,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144233350","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Bedrettin Selvi, Güler Durmuş, Mustafa Ceylan, Şuheda Yıldırım, Ümit M Koçyiğit, Ümit Yırtıcı, Volkan Eyüpoğlu
{"title":"Flavonoid Profile, Biological Potentials, and In Silico Approaches of Methanol Extracts on AChE: Amaranthus retroflexus L.","authors":"Bedrettin Selvi, Güler Durmuş, Mustafa Ceylan, Şuheda Yıldırım, Ümit M Koçyiğit, Ümit Yırtıcı, Volkan Eyüpoğlu","doi":"10.1002/cbdv.202500713","DOIUrl":"https://doi.org/10.1002/cbdv.202500713","url":null,"abstract":"<p><p>This study investigated the flavonoid compounds and their biological activities in methanol extracts obtained from root, stem, leaf, and flower parts of Amaranthus retroflexus L. Flavonoids in the extracts were characterized for the first time by liquid chromatography-highresolution mass spectrometry (LC-HRMS), and a total of eight flavonoid derivatives were identified. The extracts' total antioxidant status (TAS) and total oxidant status (TOS) were determined, and the results were expressed as mM Trolox equivalent/L and µM H<sub>2</sub>O<sub>2</sub> equivalent/L. According to our findings, all extracts showed high antioxidant activity, with a TAS value >2.0, mainly the root extract, which exhibited the highest activity, with a value of 3.632 mM Trolox equivalent/L. In addition, all extracts showed in vitro inhibition of acetylcholinesterase (AChE) enzyme. In DNA protection tests performed by gel electrophoresis, it was observed that the extracts could effectively protect plasmid DNA against oxidative damage. In silico evaluations assessed the binding affinities, dynamic stability, and pharmacokinetic profiles of luteolin-7-rutinoside, rutin, hyperoside, and quercitrin to AChE. ADMET analyses, molecular docking, and MD simulation (100 ns) revealed that luteolin-7-rutinoside and rutin exhibited high binding affinity and stable stability, but all compounds required structure optimization and formulation strategies due to poor absorption and high risk of drug-induced liver injury (DILI).</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e00713"},"PeriodicalIF":2.3,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144233346","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}