Molecular Diversity最新文献_第5页

Exploration of a Novel Imidazo[4,5-b]pyridine-dihydropyrimidinone hybrids as aurora kinase a inhibitors: integrated pharmacophore modelling, docking and simulation approaches. 新型咪唑[4,5-b]吡啶-二氢嘧啶杂合体作为极光激酶a抑制剂的探索：综合药效团建模、对接和模拟方法。

IF 3.8 2区化学

Molecular Diversity Pub Date : 2026-04-10 DOI: 10.1007/s11030-026-11537-y

Bhuvaneswari Sivaraman, Lalmohan Maji, Bharath Kumar Chagaleti, Kathiravan Muthukumaradoss

引用次数: 0

Network pharmacology, molecular docking, and In Vitro evaluation of morin against gastric cancer. 网络药理学、分子对接及桑里素抗胃癌的体外评价。

IF 3.8 2区化学

Molecular Diversity Pub Date : 2026-04-10 DOI: 10.1007/s11030-026-11535-0

Nilesh Naskar, Sunil Kumar, Deepanshu Mamgai, Harish Chandra Vishwakarma, Santosh Kumar Guru, Bijo Mathew, Naseer Maliyakkal, Uday R Kumar, Shweta Shrivastava, Manish Kumar Jeengar

{"title":"Network pharmacology, molecular docking, and In Vitro evaluation of morin against gastric cancer.","authors":"Nilesh Naskar, Sunil Kumar, Deepanshu Mamgai, Harish Chandra Vishwakarma, Santosh Kumar Guru, Bijo Mathew, Naseer Maliyakkal, Uday R Kumar, Shweta Shrivastava, Manish Kumar Jeengar","doi":"10.1007/s11030-026-11535-0","DOIUrl":"https://doi.org/10.1007/s11030-026-11535-0","url":null,"abstract":"Gastric cancer (GC) remains one of the most prevalent and lethal malignancies worldwide. Natural flavonoids are increasingly recognized for their therapeutic potential due to their multi-target actions and favourable safety profiles. Morin, a dietary flavonol found in several plants of the Rosaceae, Moraceae, and Fagaceae families, has not been well explored in GC. In this study, network pharmacology analysis identified ten major morin-associated hub genes (PIK3R3, PIK3CA, PIK3CB, PIK3CD, PIK3R2, PLCG1, JAK2, IGF1R, ZAP70, and ERBB4), several of which are key regulators of the PI3K-Akt signalling axis. Molecular docking showed strong binding affinities of morin toward PIK3CD (-11.01 kcal/mol), ZAP70 (-10.72 kcal/mol), JAK2 (-10.53 kcal/mol), IGF1R (-9.99 kcal/mol), PIK3CA (-9.79 kcal/mol), and ERBB4 (-8.83 kcal/mol). Molecular dynamics simulations of 500 ns, along with PCA, DCCM, FEL, and MM-GBSA analyses further confirmed stable interaction of morin with PIK3CA. In vitro, morin demonstrated selective cytotoxicity, with low IC50 values in AGS (15.16 ± 0.02 μM) and NCI-N87 (15.85 ± 0.8 μM) GC cells, compared to a significantly higher IC50 in normal MCF10A cells (101.97 ± 2.61 μM). Wound-healing assays showed that morin inhibits AGS cell migration in a dose- and time-dependent manner. Integrating in silico and in vitro evidence, we propose that morin primarily targets PIK3CA leading to modulation of the PI3K-Akt pathway, thereby contributing to reduced proliferation and migration of GC cells. Together, these findings highlight morin as a promising natural molecule with therapeutic potential against gastric cancer.","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2026-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147643625","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

Antitarget profiling of mycotoxins via molecular docking. 真菌毒素分子对接的抗靶标谱分析。

IF 3.8 2区化学

Molecular Diversity Pub Date : 2026-04-06 DOI: 10.1007/s11030-026-11529-y

Varvara Tkachenko, Ilia Nikitin, Igor Morgunov, Victor Safronov, Adeliya Leleytner, Anna Kalyuzhnaya, Maxim Fedorov

{"title":"Antitarget profiling of mycotoxins via molecular docking.","authors":"Varvara Tkachenko, Ilia Nikitin, Igor Morgunov, Victor Safronov, Adeliya Leleytner, Anna Kalyuzhnaya, Maxim Fedorov","doi":"10.1007/s11030-026-11529-y","DOIUrl":"https://doi.org/10.1007/s11030-026-11529-y","url":null,"abstract":"Understanding the molecular mechanisms underlying mycotoxin toxicity is crucial for risk assessment and public health protection. In this study, we performed comprehensive molecular docking analysis of 434 structurally diverse mycotoxins against a panel of 44 human protein targets associated with acute toxicity effects. Docking results revealed that 18.2% of all interactions had binding energies ≤ -9 kcal/mol. We identified which proteins across the panel were most vulnerable to mycotoxins: acetylcholinesterase, serotonin transporter, and adrenergic receptors (ADRB1 and ADRB2). Analysis identified most promiscuous mycotoxins, including β-asperlicin C and ergotamine, the latter demonstrating the most favorable predicted binding to HTR1B ([Formula: see text] kcal/mol), consistent with experimental data. Class-specific binding pattern analysis revealed that aflatoxins and ochratoxins exhibit broad multi-target activity. These findings provide systematic insights into the molecular basis of mycotoxin toxicity and identify priority targets for future experimental validation and public health monitoring strategies. The dataset containing the affinity data is publicly available at https://github.com/chemagents/mycotoxins-antitargets.","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2026-04-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147643647","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

Synthesis of carbazole and naphthyl-pyrimidine-based inhibitors of Xanthomonas for tomato bacterial spot management. 基于咔唑和萘嘧啶的番茄黄单胞菌病防治抑制剂的合成。

IF 3.8 2区化学

Molecular Diversity Pub Date : 2026-04-04 DOI: 10.1007/s11030-026-11516-3

Rajeev Shrestha, Rahul Khupse, Gireesh Rajashekara

引用次数: 0

Discovery of anti-glioblastoma natural products based on andrographolide derivatives: efficiently identifying potential multi-target and multifunctional molecules through the integration of in silico methods and experimental verification. 基于穿心莲内酯衍生物的抗胶质母细胞瘤天然产物的发现：通过集成计算机方法和实验验证有效识别潜在的多靶点和多功能分子。

IF 3.8 2区化学

Molecular Diversity Pub Date : 2026-04-04 DOI: 10.1007/s11030-026-11531-4

Ya-Lin Li, Jun Mao, Xin-Yu Zhou, Duan-Na Zhang, Yu-Zhi Li, Zhi-Xing Cao, Ji-Xia Ren

{"title":"Discovery of anti-glioblastoma natural products based on andrographolide derivatives: efficiently identifying potential multi-target and multifunctional molecules through the integration of in silico methods and experimental verification.","authors":"Ya-Lin Li, Jun Mao, Xin-Yu Zhou, Duan-Na Zhang, Yu-Zhi Li, Zhi-Xing Cao, Ji-Xia Ren","doi":"10.1007/s11030-026-11531-4","DOIUrl":"10.1007/s11030-026-11531-4","url":null,"abstract":"Glioblastoma (GBM) may cause neurological dysfunction, leading to significant physical and mental distress and complicating oncological treatment as well as clinical care. Agents that combine anti-GBM and neuroprotective activities may offer a promising solution to this challenge. Andrographolide exhibits broad-spectrum anti-tumor effects, blood-brain barrier (BBB) permeability, and neuroprotective properties, making it a promising candidate for GBM treatment, though its nephrotoxicity warrants caution. Many andrographolide derivatives with enhanced therapeutic efficacy and reduced nephrotoxicity have been reported. Therefore, this study developed validated pharmacophore models using these andrographolide derivatives to identify natural products with dual anti-GBM and neuroprotective effects, and employed network pharmacology and molecular dynamics (MD) simulations to explore their potential mechanisms of action. Mevastatin was identified as a promising hit compound, exhibiting low cytotoxicity in HK-2 cells while persistently inhibiting A172 cell growth and migration (IC50 = 4.639 µM). It also demonstrates BBB penetrability and potential neuroprotective effects. Network pharmacology analysis revealed that beyond HMGCR, mevastatin may directly interact with 12 additional targets relevant to GBM treatment. MD simulations elucidated its binding mechanisms to MAPK1, MDM2, MMP2, and GRB2. In summary, starting from a series of multi-target and multifunctional natural product derivatives sharing the same core scaffold, this study identified a small molecule that exhibits higher efficacy, lower toxicity, and potential multifunctional activity compared to the reference compound, thus proposing a novel strategy for the discovery of multi-target, multifunctional therapeutic agents.","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2026-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147618349","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

Targeting PI3Kδ for lymphoma and immune diseases treatment: a review. 靶向PI3Kδ治疗淋巴瘤和免疫疾病的研究进展

IF 3.8 2区化学

Molecular Diversity Pub Date : 2026-04-04 DOI: 10.1007/s11030-026-11536-z

Wenqing Jia

引用次数: 0

Recent advances in rice-derived heterogeneous catalysts for green organic synthesis. 绿色有机合成中水稻非均相催化剂的研究进展。

IF 3.8 2区化学

Molecular Diversity Pub Date : 2026-04-04 DOI: 10.1007/s11030-026-11523-4

Radwan Ali, Mohanad Y Saleh, Ahmed M Amshawee, Hassan A Alshamsi, Abbas Al-Nayili, Bassma M Oleiwi, Amal J Youssef

{"title":"Recent advances in rice-derived heterogeneous catalysts for green organic synthesis.","authors":"Radwan Ali, Mohanad Y Saleh, Ahmed M Amshawee, Hassan A Alshamsi, Abbas Al-Nayili, Bassma M Oleiwi, Amal J Youssef","doi":"10.1007/s11030-026-11523-4","DOIUrl":"https://doi.org/10.1007/s11030-026-11523-4","url":null,"abstract":"Organic synthesis plays a crucial role in achieving the principles of green chemistry by minimizing waste, utilizing cost-effective and abundant feedstocks, and enabling catalyst recyclability. In recent years, bio-based catalysis has emerged as a promising strategy due to its low environmental impact, reduced toxicity, and economic viability. Among various bio-derived materials, rice and its by-products have demonstrated significant potential as sustainable catalytic platforms. Owing to its rich composition of silica, carbon, and functionalizable organic matter, rice husk (RH) and rice straw ash (RSA) have been extensively explored for developing heterogeneous catalysts applicable in a wide range of organic transformations. This review highlights recent advances (2020-2025) in RH-based catalysis for green organic synthesis, covering diverse catalytic forms such as RH-activated carbon (RHAC), RH sulfonated carbon (SRH), RH silica (RHS), metal-doped silica, and RSA extracts. The discussed transformations include Knoevenagel condensation, Michael addition, Hantzsch synthesis, multicomponent cyclizations, Suzuki-Miyaura and Heck cross-couplings, Friedel-Crafts alkylation, benzylation, tert-butylation of aromatics. Emphasis is placed on the synthesis, functionalization, and catalytic mechanisms of rice-derived materials, as well as their reusability, efficiency under mild conditions, and alignment with green chemistry goals. This review aims to provide a comprehensive overview of the evolving landscape of rice-based biocatalysts in modern organic synthesis.","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2026-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147618339","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

Correction: Water-soluble platinum(II)-porphyrin based on oxygen response for cell hypoxia imaging. 校正：基于氧反应的水溶性铂（II）卟啉用于细胞缺氧成像。

IF 3.8 2区化学

Molecular Diversity Pub Date : 2026-04-04 DOI: 10.1007/s11030-026-11520-7

Meng-Yan Chai, Yu-Li Dang, He Qin, Li-Xia Xie, Xin Zheng, Lijie Liu, Guoxing Liu, Yu-Qiang Xiang, Cao-Yuan Niu, Sheng-Qiang Guo

引用次数: 0

Study of enhancing analgesic potential of μ-conotoxins from the computational and pharmacological insights. 从计算和药理学角度研究μ-松香毒素增强镇痛电位的作用。

IF 3.8 2区化学

Molecular Diversity Pub Date : 2026-04-04 DOI: 10.1007/s11030-026-11527-0

Fan Zhao, Yunxia Liu, Ying Cui, Yushan Ding, Liu Ru, Ting Meng, Hongtao Yang, Yongbo Song

引用次数: 0

Acute intraperitoneal toxicity prediction using molecular descriptors and feature importance analysis. 基于分子描述符和特征重要性分析的急性腹腔内毒性预测。

IF 3.8 2区化学

Molecular Diversity Pub Date : 2026-04-01 Epub Date: 2026-02-25 DOI: 10.1007/s11030-026-11500-x

Leilei Xin, Yifan Zhang, Xuefeng Liu, Ronghua Liang, Ruru Ma, Yinglong Wang, Peizhe Cui

引用次数: 0