Chemistry & Biodiversity最新文献_第5页

Plectranthus-derived Abietanes as Protein Kinase C-δ Activators: In Silico Design, Human Serum Albumin Interaction, and Stability Evaluation. 作为蛋白激酶C-δ活化剂的棘猴衍生的Abietanes：硅设计、人血清白蛋白相互作用和稳定性评价。

IF 2.5 3区化学

Chemistry & Biodiversity Pub Date : 2025-10-08 DOI: 10.1002/cbdv.202500670

Vera M S Isca, Milan Nikolić, Nenad Filipović, Mattia Mori, Patricia Rijo

{"title":"Plectranthus-derived Abietanes as Protein Kinase C-δ Activators: In Silico Design, Human Serum Albumin Interaction, and Stability Evaluation.","authors":"Vera M S Isca, Milan Nikolić, Nenad Filipović, Mattia Mori, Patricia Rijo","doi":"10.1002/cbdv.202500670","DOIUrl":"https://doi.org/10.1002/cbdv.202500670","url":null,"abstract":"Cancer remains a major global health challenge. Among protein kinases (PKCs), PKC-δ acts as a tumor suppressor in colon cancer and represents a valuable therapeutic target. Human serum albumin (HSA) is gaining attention as an efficient drug carrier, while Plectranthus spp. offers a rich source of bioactive compounds. One such molecule is 7α-acetoxy-6β-hydroxyroyleanone (Roy, 1), a cytotoxic abietane diterpenoid with modifiable hydroxyl groups, making it a promising scaffold for drug development. This study aimed to design a theoretical library of Roy 1 derivatives targeting PKC-δ. Hydroxyl groups at positions C6 and C12 were modified to explore interactions through molecular docking against the PKC-δ regulatory domain (1PTR). Compound 16 emerged as the most promising candidate. Additionally, the binding of Roy 1 to HSA was evaluated by steady-state fluorimetry, revealing moderate affinity near Trp-214 and enhancing the thermal stability of the complex. Roy 1 exhibits excellent aqueous stability (0.1 mM, pH 7.4, 37°C), with similar results for two benzoylated derivatives (RoyBz and Roy12Bz), and no ester hydrolysis was detected. These findings highlight Roy 1's potential as a stable, bioactive lead compound for developing PKC-δ-targeted therapeutics, with HSA as a suitable delivery vehicle.","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e00670"},"PeriodicalIF":2.5,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145250083","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}

引用次数: 0

Essential Oil From the Wood of Clarissa racemosa: Chemical Characterization, In Vitro Evaluation of Biological Activities, a Promising Phytopharmaceutical. 一种有前途的植物药——总状叶克拉莉木精油的化学性质、体外生物活性评价。

IF 2.5 3区化学

Chemistry & Biodiversity Pub Date : 2025-10-08 DOI: 10.1002/cbdv.202501435

Diego Santa Clara Marques, Arthur Felix Freire da Silva, Lisandra da Silva Lima, Wilza Wanessa Melo França, Fábio André Brayner, Luiz Carlos Alves, Maria do Carmo Alves de Lima, Iranildo José da Cruz Filho

{"title":"Essential Oil From the Wood of Clarissa racemosa: Chemical Characterization, In Vitro Evaluation of Biological Activities, a Promising Phytopharmaceutical.","authors":"Diego Santa Clara Marques, Arthur Felix Freire da Silva, Lisandra da Silva Lima, Wilza Wanessa Melo França, Fábio André Brayner, Luiz Carlos Alves, Maria do Carmo Alves de Lima, Iranildo José da Cruz Filho","doi":"10.1002/cbdv.202501435","DOIUrl":"https://doi.org/10.1002/cbdv.202501435","url":null,"abstract":"This study characterized the essential oil from Clarisia racemosa wood and assessed its biological properties. The extraction yield was 0.41 ± 0.01% (w/w), with GC-MS analysis identifying 35 components dominated by piperitone (41.28%), [E]-ethyl cinnamate (15.09%), and camphor (14.56%). In silico analyses predicted good pharmaceutical properties, including high intestinal absorption (> 90%). Antioxidant tests revealed low radical scavenging activity (IC50 > 700 µg/mL). The oil exhibited low cytotoxicity in mammalian cells (IC50 ≥ 437 µg/mL) and minimal hemolysis (< 5%). It demonstrated significant antiparasitic activity against Leishmania amazonensis (IC50 = 85-97 µg/mL) and Trypanosoma cruzi (IC50 = 75-93 µg/mL), moderate effects against Plasmodium falciparum, and schistosomicidal activity against Schistosoma mansoni, showing favorable selectivity (up to 11.7). Antimicrobial effects were limited. Immunologically, the oil mildly modulated immune responses, increasing IL-4 and IL-10, reducing nitric oxide, and moderately raising ROS and mitochondrial potential. Thus, C. racemosa oil is a promising multi-target candidate with antiparasitic, immunomodulatory properties, and low toxicity, promoting sustainable utilization within Amazonian bioeconomy strategies.","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e01435"},"PeriodicalIF":2.5,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145250036","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}

引用次数: 0

Green-Synthesised Nanoconjugates: Advancing Targeted Photodynamic Therapy for Lung Cancer. 绿色合成纳米缀合物：推进肺癌靶向光动力治疗。

IF 2.5 3区化学

Chemistry & Biodiversity Pub Date : 2025-10-08 DOI: 10.1002/cbdv.202501644

Njabulo Henry Sibanda, Anine Crous, Blassan P George

{"title":"Green-Synthesised Nanoconjugates: Advancing Targeted Photodynamic Therapy for Lung Cancer.","authors":"Njabulo Henry Sibanda, Anine Crous, Blassan P George","doi":"10.1002/cbdv.202501644","DOIUrl":"https://doi.org/10.1002/cbdv.202501644","url":null,"abstract":"Lung cancer is a type of cancer that develops around the airways or lungs and continues to be the leading cause of cancer-related deaths worldwide. This has necessitated the need for innovative therapeutic strategies to overcome the limits of existing therapies such as surgery, chemotherapy and radiotherapy. Photodynamic therapy (PDT) has emerged as a promising non-invasive treatment for lung cancer. This approach utilises photosensitisers (PSs) activated by light to generate reactive oxygen species (ROS), ultimately leading to cancer cell death. However, the effectiveness of PDT is often limited by several factors, including poor delivery of the PSs, low selectivity for cancer cells, and insufficient generation of ROS. This has created a need to further innovate therapeutic strategies to combat these shortfalls. Advancements in nanotechnology have introduced eco-friendly or green-synthesis methods by utilising plant extracts to produce silver nanoparticles (AgNPs). These have enhanced biocompatibility, reduced toxicity and can be used as effective carriers for PSs. Conjugating PS to green-synthesised AgNPs improves drug stability, targeting capabilities, and overall therapeutic outcomes. Furthermore, AgNPs possess intrinsic plasmonic properties that enhance light absorption, thereby increasing ROS generation synergistically with PS activation. Despite all these advances, there remain several challenges, such as long-term biosafety concerns and the scalability of green synthesis. This review discusses the synergistic potential of green-synthesised AgNPs-PS conjugates in improving PDT for lung cancer via targeting lung cancer stem cells while examining their underlying mechanisms, recent preclinical and clinical advancements and future perspectives.","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e01644"},"PeriodicalIF":2.5,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145250058","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}

引用次数: 0

Identification of Novel Cyclohexene Derivatives With Antibiofilm and Antivirulence Effects From Streptomyces tirandamycinicus ZSA11. 田达霉素链霉菌ZSA11具有抗菌和抗病毒作用的新型环己烯衍生物的鉴定

IF 2.5 3区化学

Chemistry & Biodiversity Pub Date : 2025-10-05 DOI: 10.1002/cbdv.202502260

Yongjun Jiang, Yanping Wu, Wenshuo Li, Chao Li, Shuhan Zhao, Xinyi Wang, Xihui Li

{"title":"Identification of Novel Cyclohexene Derivatives With Antibiofilm and Antivirulence Effects From Streptomyces tirandamycinicus ZSA11.","authors":"Yongjun Jiang, Yanping Wu, Wenshuo Li, Chao Li, Shuhan Zhao, Xinyi Wang, Xihui Li","doi":"10.1002/cbdv.202502260","DOIUrl":"https://doi.org/10.1002/cbdv.202502260","url":null,"abstract":"Pseudomonas aeruginosa is a Gram-negative pathogen whose biofilm-associated antibiotic tolerance poses severe treatment challenges. In this study, we discovered that organic crude extracts from Streptomyces tirandamycinicus ZSA11 exhibit significant inhibition of biofilm formation by P. aeruginosa PAO1 without cytotoxicity. Chemical analysis of these active extracts identified three cyclohexene derivatives, including compound 3, which is a novel compound. The structures of these compounds were elucidated through HRESIMS, NMR spectroscopy, and x-ray diffraction. Further findings suggest that all of these cyclohexene derivatives inhibit the biofilm formation of PAO1 by reducing intracellular c-di-GMP levels and repressing quorum-sensing systems. Moreover, PAO1 treated with these derivatives showed a significant decrease in pyocyanin production and total exoprotease activity, suggesting their potential for antivirulence. These findings underscore the promise of S. tirandamycinicus ZSA11 extracts and cyclohexene derivatives as candidates for treating biofilm-associated infections caused by antibiotic-resistant pathogens.","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e02260"},"PeriodicalIF":2.5,"publicationDate":"2025-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145231450","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}

引用次数: 0

Unveiling the Chemical Composition and Bioactivity of Nepeta rtanjensis Subcritical Water Extract: A Potential Candidate for Pharmaceutical and Food Preservation Applications. 揭示荆芥亚临界水提取物的化学成分和生物活性：一个潜在的候选药物和食品保鲜应用。

IF 2.5 3区化学

Chemistry & Biodiversity Pub Date : 2025-10-05 DOI: 10.1002/cbdv.202501737

Milica Aćimović, Olja Šovljanski, Anja Vučetić, Stefan Ivanović, Katarina Simić, Ana Tomić, Jelena Vulić, Tanja Brezo-Borjan, Milica Rat, Jaroslava Švarc Gajić

{"title":"Unveiling the Chemical Composition and Bioactivity of Nepeta rtanjensis Subcritical Water Extract: A Potential Candidate for Pharmaceutical and Food Preservation Applications.","authors":"Milica Aćimović, Olja Šovljanski, Anja Vučetić, Stefan Ivanović, Katarina Simić, Ana Tomić, Jelena Vulić, Tanja Brezo-Borjan, Milica Rat, Jaroslava Švarc Gajić","doi":"10.1002/cbdv.202501737","DOIUrl":"https://doi.org/10.1002/cbdv.202501737","url":null,"abstract":"Nepeta rtanjensis, a local endemic plant from Serbia, was processed using subcritical water extraction, and the resulting extract was further analyzed by high-performance liquid chromatography-diode array detection and gas chromatography-mass spectrometry. Its biological activity, including antioxidant, anti-inflammatory, antihyperglycemic, and antimicrobial effects, was evaluated in vitro. Rosmarinic acid (201.14 mg/100 g extract), along with the monosaccharides glucose (16.15%) and fructose (10.41%), were the predominant metabolites. The extract exhibited significant antioxidant activities in 2,2-diphenyl-1-picrylhydrazyl (33.99 µmol TEAC/100 g extract), 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulphonic acid) (62.66 µmol TEAC/100 g extract), and ferric ion reducing antioxidant power (311.55 µmol TEAC/100 g extract) tests. Moderate anti-inflammatory (half-maximal inhibitory concentration [IC50] = 80.72 µg/mL) and antihyperglycemic (IC50 = 120.29 µg/mL) effects were observed, although both were less potent than the respective standards. The extract showed strong activity, with inhibition zones of 25.00 mm against Staphylococcus aureus and 18.00 mm against Candida albicans. These results indicate that N. rtanjensis subcritical water extract is a promising candidate for use in antimicrobial formulations, particularly for topical applications or combating skin infections caused by resistant Gram-positive bacteria, and highlight its potential in pharmaceutical and food preservation applications.","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e01737"},"PeriodicalIF":2.5,"publicationDate":"2025-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145231515","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}

引用次数: 0

A Novel Pyridopyrimidine Derivative as a Potential Breast Cancer Agent: DFT, Docking, MD Simulation, and Cytotoxic Studies. 一种新型吡啶嘧啶衍生物作为潜在的乳腺癌药物：DFT，对接，MD模拟和细胞毒性研究。

IF 2.5 3区化学

Chemistry & Biodiversity Pub Date : 2025-10-05 DOI: 10.1002/cbdv.202501955

Anushree Maurya, Lamya H Al-Wahaibi, Mamta Pal, Raj Shukla, Zohra Siddiqui, Shilendra K Pathak, Ruchi Srivastava, Vikas K Shukla, Himani Kulshrestha, Mustafa Kurban, Ali A El-Emam, Onkar Prasad, Leena Sinha

{"title":"A Novel Pyridopyrimidine Derivative as a Potential Breast Cancer Agent: DFT, Docking, MD Simulation, and Cytotoxic Studies.","authors":"Anushree Maurya, Lamya H Al-Wahaibi, Mamta Pal, Raj Shukla, Zohra Siddiqui, Shilendra K Pathak, Ruchi Srivastava, Vikas K Shukla, Himani Kulshrestha, Mustafa Kurban, Ali A El-Emam, Onkar Prasad, Leena Sinha","doi":"10.1002/cbdv.202501955","DOIUrl":"https://doi.org/10.1002/cbdv.202501955","url":null,"abstract":"Breast cancer is a pervasive and deadly disease, affecting women worldwide. Chemotherapy for breast cancer primarily targets receptors, such as ERα, PR, CDK2, and EGFR, whose overexpression contributes to the initiation and progression of cancer. In this study, a tetrahydropyrido[4,3-d]pyrimidine derivative 4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine was used as an inhibitor of these receptors. It employs density functional theory calculations and experimental investigations of the compound. Molecular docking studies were conducted to evaluate the potential of the compound as an inhibitor of CDK2 (2J9M), PR (4OAR), EGFR (1M17 & 2J6M), ERα (3ERT), and resulting binding affinities were -7.2, -6.9, -6.6, -6.2, and -6.9 kcal/mol, respectively. Molecular dynamics simulations performed on docked complex with highest binding affinity further confirm its dynamic stability inside the binding cavity. The cytotoxic performance against the MCF-7 and MDA-MB-231 breast cancer cell lines was examined using MTT assay, and obtained IC50 values were 62.5 and 500 µg/mL, respectively. Dual AO/PI staining was used to evaluate the ability of the compound to induce apoptosis in MCF-7 cells. Furthermore, the compound met various pharmacokinetic criteria, suggesting its drug-like properties. Considering the effectiveness of pyrimidine-piperazine derivatives in cancer treatment, this compound holds promise as a lead compound for novel breast cancer therapies.","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e01955"},"PeriodicalIF":2.5,"publicationDate":"2025-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145231482","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}

引用次数: 0

Guilongwan Promoted Diabetic Wound Healing via Inhibition of TLR4/NLRP3 Signaling Pathway in Macrophages. 桂龙丸通过抑制巨噬细胞TLR4/NLRP3信号通路促进糖尿病创面愈合。

IF 2.5 3区化学

Chemistry & Biodiversity Pub Date : 2025-10-05 DOI: 10.1002/cbdv.202501030

Wen-Ying Wang, Xiao Zhang, Xi-Ting Lv, Feng Wang, Yu-Feng Yao, Fu-Jin Wang, Guo-En Wang

{"title":"Guilongwan Promoted Diabetic Wound Healing via Inhibition of TLR4/NLRP3 Signaling Pathway in Macrophages.","authors":"Wen-Ying Wang, Xiao Zhang, Xi-Ting Lv, Feng Wang, Yu-Feng Yao, Fu-Jin Wang, Guo-En Wang","doi":"10.1002/cbdv.202501030","DOIUrl":"https://doi.org/10.1002/cbdv.202501030","url":null,"abstract":"Guilongwan (GLW), a modified formulation derived from the Danggui Sini decoction, is often clinically used to promote wound healing in patients with diabetes. This study further explored its therapeutic efficacy and underlying mechanisms both in vivo and in vitro. GLW treatment showed apparently improved diabetic wound healing and decreased the expression levels of pyroptosis-related markers of the wound tissues in diabetic rats. GLW inhibited the activation of the nuclear factor-kappa-B (NF-κB)/NOD-like receptor family pyrin domain-containing 3 (NLRP3) signaling in diabetic wound tissues and targeting NLRP3 and hypoxia-inducible factor 1 alpha (HIF-1α) in the macrophages. Consistently, GLW-containing serum and its active ingredients, trans-ferulic acid and paeoniflorin, also suppressed HIF-1α and NLRP3 signalings in lipopolysaccharide (LPS)- and adenosine triphosphate (ATP)-induced pyroptotic macrophages in vitro. Furthermore, trans-ferulic acid and paeoniflorin might directly interact with toll-like receptor 4 (TLR4). In conclusion, this study demonstrated that GLW significantly improved wound healing in diabetic rats by suppressing TLR4/NLRP3-mediated pyroptosis in macrophages. The findings provided a therapeutic basis of GLW for the clinical application on diabetic wounds.","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e01030"},"PeriodicalIF":2.5,"publicationDate":"2025-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145231498","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}

引用次数: 0

Metabolic Profiling GC‒MS, HPLC‒ESI‒MS/MS, In Vitro, and In Silico Assessment of the Cytotoxic and Antimicrobial Effects of Gmelina philippensis Cham. Bark Extract. 代谢谱分析（GC-MS, HPLC-ESI-MS /MS，体外和计算机评价菲律宾小茉莉的细胞毒和抗菌作用）树皮中提取。

IF 2.5 3区化学

Chemistry & Biodiversity Pub Date : 2025-10-04 DOI: 10.1002/cbdv.202502239

Marwa A A Fayed, Iman S A Khallaf, Mohit Agrawal, Iqrar Ahmad, Hanaa M Sayed

{"title":"Metabolic Profiling GC‒MS, HPLC‒ESI‒MS/MS, In Vitro, and In Silico Assessment of the Cytotoxic and Antimicrobial Effects of Gmelina philippensis Cham. Bark Extract.","authors":"Marwa A A Fayed, Iman S A Khallaf, Mohit Agrawal, Iqrar Ahmad, Hanaa M Sayed","doi":"10.1002/cbdv.202502239","DOIUrl":"https://doi.org/10.1002/cbdv.202502239","url":null,"abstract":"Gmelina philippensis is an ornamental plant from the family Lamiaceae. From published data, not enough information concerning our targeted species' active constituents or even cytotoxic and antimicrobial effects. In accordance, this study aimed to investigate the phytoconstituents through GC‒MS and HPLC‒ESI‒MS/MS analysis, followed by assessing antimicrobial and cytotoxic activities and elucidating the mechanism via an in silico study. GC‒MS revealed 25 compounds, 1,2,5,6-tetrahydroxy-9,10-dimethyl anthracene and 5-phenyl undecane benzene, 1-butyl heptyl, of the highest concentrations. Thirty compounds, mainly flavonoids and phenolic acids, were identified through HPLC‒ESI‒MS/MS. Cytotoxicity was evaluated against five cancer cell lines, including A-549, WI-38, HepG-2, HCT-116, and MCF-7, and using cisplatin as a reference drug. The highest activity was on HCT-116 cells, with an IC50 of 1.56 µg/mL. Evaluation of the antimicrobial activity with ciprofloxacin as a positive control showed potent antimicrobial activity. In silico study indicated that compounds, including 1,2,5,6-tetrahydroxy-9,10-dimethylanthracene from GC‒MS analysis and isorhamnetin-3-O-rutinoside from LC‒ESI‒MS/MS analysis, demonstrated potential binding affinities with docking scores of -6.912 and -9.306 kcal/mol, respectively. Such highly negative docking scores reflect strong binding interactions with the EGFR protein, suggesting their potential to inhibit its kinase activity and thereby contribute to the observed anticancer effects. Finding implies anticancer effects observed in the extract could be associated with their potential to inhibit the EGFR protein, a key target involved in cancer cell proliferation and survival. In conclusion, G. philippensis can be a successful natural substitute with fewer side effects than synthetic agents.","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e02239"},"PeriodicalIF":2.5,"publicationDate":"2025-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145228513","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}

引用次数: 0

Endoplasmic Reticulum Stress-Mediated Apoptosis Induced by Kaempferol in Colorectal Cancer Cells. 山奈酚诱导大肠癌细胞内质网应激介导的凋亡。

IF 2.5 3区化学

Chemistry & Biodiversity Pub Date : 2025-10-04 DOI: 10.1002/cbdv.202403305

Serdar Karakurt, Hatice Gül Batur, Kemal Bas, Pinar Siyah

{"title":"Endoplasmic Reticulum Stress-Mediated Apoptosis Induced by Kaempferol in Colorectal Cancer Cells.","authors":"Serdar Karakurt, Hatice Gül Batur, Kemal Bas, Pinar Siyah","doi":"10.1002/cbdv.202403305","DOIUrl":"https://doi.org/10.1002/cbdv.202403305","url":null,"abstract":"Due to its extended latency and high prevalence, human colorectal carcinoma (hCRC) represents an attractive candidate for dietary supplements that have shown remarkable success in tumor treatment. One natural dietary flavonoid, Kaempferol, exhibits numerous pharmacological activities, including antioxidant, antimicrobial, antidiabetic, and anticancer effects. This study aimed to investigate the anti-proliferative effects of Kaempferol and clarify its molecular mechanism on hCRC. High-pressure liquid chromatography (HPLC) and UV-Vis spectroscopy confirmed that the molecular structure of Kaempferol remained stable for up to 48 h. Confocal microscopy further demonstrated that Kaempferol localized in the cytoplasm of cells. The anticancer properties of Kaempferol were evaluated against several human cancer cell lines, including DLD-1 (colorectal carcinoma), A549 (lung cancer), HUH-7 (hepatocarcinoma), HeLa (cervical cancer), and NCI-h295R (adrenal gland cancer), as well as the healthy epithelial cell line CCD-18Co. Kaempferol significantly inhibited the proliferation of DLD-1 cells, with an IC50 value of 49.55 µM. Kaempferol treatment increased endoplasmic reticulum (ER) stress and apoptosis by 47% (p < 0.001). Kaempferol also modulated the mRNA and protein expression of BcL-2, Bax, Caspase-3, Caspase-9, Caspase-12, Nf-κB, p53, adenomatous polyposis coli (APC), MLH-1, Smad-4, XBP-1, PERK, and ATF6. Molecular docking and 100 ns molecular dynamics simulations revealed a stable binding conformation of Kaempferol within the BcL-2 active site, supported by key hydrogen bonds and hydrophobic interactions with residues such as Asn140 and Tyr199. MM/GBSA free energy and ligand efficiency calculations further confirmed its favorable binding characteristics. Collectively, these findings demonstrate that Kaempferol induces colorectal cancer cell death through ER stress-mediated apoptosis and BcL-2 modulation, positioning it as a promising candidate for further preclinical development.","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e03305"},"PeriodicalIF":2.5,"publicationDate":"2025-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145228479","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}

引用次数: 0

Biochemical, Toxicological, and In Silico Aspects of Holm Oak (Quercus baloot Griff.): A Rich Source of Natural Bioactive Compounds. 黑栎（Quercus baloot Griff.）的生化、毒理学和计算机方面：天然生物活性化合物的丰富来源。

IF 2.5 3区化学

Chemistry & Biodiversity Pub Date : 2025-10-04 DOI: 10.1002/cbdv.202501107

Farhan Ahmad, Aqsa Hanif, Shahzaib Ali, Muhammad Adnan Iqbal, Rimsha Kanwal, Iram Hussain, Maryam Khalid, Haris Nadeem, Chin Kim Ling, Syed Mahmood, Adnan Majeed, Ashfaq Ahmad

{"title":"Biochemical, Toxicological, and In Silico Aspects of Holm Oak (Quercus baloot Griff.): A Rich Source of Natural Bioactive Compounds.","authors":"Farhan Ahmad, Aqsa Hanif, Shahzaib Ali, Muhammad Adnan Iqbal, Rimsha Kanwal, Iram Hussain, Maryam Khalid, Haris Nadeem, Chin Kim Ling, Syed Mahmood, Adnan Majeed, Ashfaq Ahmad","doi":"10.1002/cbdv.202501107","DOIUrl":"https://doi.org/10.1002/cbdv.202501107","url":null,"abstract":"Species within the Quercus genus hold significant therapeutic value and have been used in traditional medicine for centuries. This study aimed to identify, analyze, and evaluate the phytochemicals from Quercus baloot Griff. leaves using n-hexane (Q1) and ethanol (Q2) extracts against the Huh7 liver cancer cell line and bacterial strains Escherichia coli and Staphylococcus aureus. The chemical compositions of Q1 and Q2 were assessed through Fourier transform infrared spectroscopy and gas chromatography-mass spectrometry. Molecular docking, density functional theory, and absorption, distribution, metabolism, excretion, and toxicity (ADMET) studies were conducted using PyRx virtual screening, Gaussian, SwissADME, StopTox, and Protox. Spectroscopic analysis identified nine key phytochemicals: phloroglucinol, proline betaine, coniine, conhydrine, methyl acetate, 2-acetyl-1-pyrroline, oleuropein aglycone, daidzein, and apigenin. In silico studies suggested that oleuropein aglycone, daidzein, and apigenin could serve as future inhibitors. Molecular docking revealed their strong binding interactions with epidermal growth factor receptor (EGFR) tyrosine kinase (PDB-1M17). Antibacterial assays showed that Q2 had greater inhibitory effects on E. coli (19 mm) and S. aureus (20 mm). Q2 also exhibited higher % inhibition (70.94 ± 5.64) against Huh7 cells than Q1 (48.82 ± 4.53). These findings suggest that Q. baloot phytochemicals could be potential liver cancer modulators.","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":" ","pages":"e01107"},"PeriodicalIF":2.5,"publicationDate":"2025-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145228407","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}

引用次数: 0