Molecular Diversity最新文献

{"title":"AI and ML for small molecule drug discovery in the big data era IV","authors":"Kunal Roy","doi":"10.1007/s11030-026-11552-z","DOIUrl":"10.1007/s11030-026-11552-z","url":null,"abstract":"","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":"30 :","pages":"1645 - 1645"},"PeriodicalIF":3.8,"publicationDate":"2026-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147662060","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}

{"title":"BACE-1 inhibitors as potential drug candidates for treatment of Alzheimer's disease: a systematic review.","authors":"Navneet Kaur, Saurabh Gupta, Gulshan Bansal, Yogita Bansal","doi":"10.1007/s11030-026-11546-x","DOIUrl":"https://doi.org/10.1007/s11030-026-11546-x","url":null,"abstract":"","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2026-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147662080","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}

{"title":"Unraveling RELA as a potential dioctyl terephthalate-related target regulates M2-like macrophages to induce an immunosuppressive microenvironment in colorectal cancer: a multi-omics data study by experimental validation.","authors":"Yingdong Hou, Zhijie Wang, Hubin Xia, Yifeng Zhou, Xiaofeng Zhang","doi":"10.1007/s11030-026-11545-y","DOIUrl":"https://doi.org/10.1007/s11030-026-11545-y","url":null,"abstract":"","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2026-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147662091","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}

{"title":"Design, synthesis, characterization and exploration of anti-HBV activity of matrine-adenine hybrids.","authors":"Meng-Fan Xie, Zhou-Fei Zheng, Jing-Lei Wang, Rong-Tao Li, Zhi-Jun Zhang","doi":"10.1007/s11030-026-11547-w","DOIUrl":"https://doi.org/10.1007/s11030-026-11547-w","url":null,"abstract":"","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2026-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147662097","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}

{"title":"Total synthesis of pyridine-containing natural product Lycodine as well as its dimers and derivatives.","authors":"Hui Liu, Fengxian Li, Jiadai Zhai, Xuewei Jia, Liyan Zhang, Feng Sang, Bingxia Sun","doi":"10.1007/s11030-026-11542-1","DOIUrl":"https://doi.org/10.1007/s11030-026-11542-1","url":null,"abstract":"","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2026-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147662102","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}

{"title":"Synthesis of new sulfonamides from sulfamethizole: in vitro antitubercular and antimicrobial activities supported by molecular docking, molecular dynamics, and ADME studies.","authors":"Sevda Türk, Burak Kırılmaz, Elif Çiftçi, İsmail Çelik, Sevgi Karakuş, Dilek Şatana","doi":"10.1007/s11030-026-11544-z","DOIUrl":"https://doi.org/10.1007/s11030-026-11544-z","url":null,"abstract":"","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":" ","pages":""},"PeriodicalIF":3.8,"publicationDate":"2026-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147662110","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}

{"title":"A scalable multimodal graph neural network for drug combination response prediction","authors":"Dhekra Saeed,&nbsp;Huanlai Xing,&nbsp;Li Feng","doi":"10.1007/s11030-026-11501-w","DOIUrl":"10.1007/s11030-026-11501-w","url":null,"abstract":"<div><p>Background Resistance to targeted cancer therapies, such as osimertinib in EGFR-mutant lung cancer, remains a major obstacle to effective treatment. Predicting synergistic drug combinations offers a promising strategy to overcome such resistance; however, the nonlinear and heterogeneous nature of molecular interactions makes this prediction highly challenging. This study introduces the Multimodal Molecular Drug Graph Neural Network (MMDGNN), a unified framework designed to enhance drug synergy prediction through advanced molecular representation learning. Methods MMDGNN integrates molecular fingerprints and SMILES representations within an adaptive graph neural network architecture capable of heterophily-aware modeling. The model captures substructural dependencies that reflect potential metabolic liabilities and compound synergies. Unlike prior models such as MGAE-DC, MMDGNN fuses multimodal molecular features to improve expressiveness. The framework supports distributed data parallel training for large-scale deployment and was empirically evaluated on four benchmark datasets. Results MMDGNN achieved a mean squared error (MSE) of 16.18, outperforming MGAE-DC (17.36), and obtained a Pearson correlation coefficient of 0.85, compared to 0.84 for MGAE-DC. These correspond to performance gains of 6.8% in MSE reduction and 1.2% in correlation improvement, confirming enhanced predictive accuracy and robustness. Conclusions MMDGNN demonstrates superior capability in learning multimodal molecular representations for drug synergy prediction. Its scalable, adaptive architecture enables integration of diverse molecular modalities and efficient handling of large datasets. While performance may vary in cancer types with limited data and potential off-target effects warrant further validation, MMDGNN provides a promising computational foundation for precision oncology. The framework can be extended to broader biomedical applications requiring multimodal molecular inference.</p></div>","PeriodicalId":708,"journal":{"name":"Molecular Diversity","volume":"30 :","pages":"1695 - 1708"},"PeriodicalIF":3.8,"publicationDate":"2026-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147643642","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}

{"title":"Transdermal self-assembled Xanthine/hybrid needle nanofibers for management of abdominal obesity via phosphodiesterase 4B suppression.","authors":"Soad A Mohamed, Mohamed A Abdelgawad, Rania Alaeddin, Mohamed Hisham, Entesar Ali Saber, Abdelaziz A Nayl, Samy Selim, Mohamed Abdel-Aziz, Alaa M Hayallah, Mahmoud Elrehany, Eman Maher Zahran","doi":"10.1007/s11030-026-11512-7","DOIUrl":"https://doi.org/10.1007/s11030-026-11512-7","url":null,"abstract":"","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":"147643602","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}

{"title":"Predictive bioactivity modeling and structural binding analysis for the identification of potential SMYD3 modulators.","authors":"Abdullah R Alzahrani, Zia Ur Rehman, Talha Jawaid, Abida Khan","doi":"10.1007/s11030-026-11533-2","DOIUrl":"https://doi.org/10.1007/s11030-026-11533-2","url":null,"abstract":"<p><p>SMYD3 is a lysine methyltransferase involved in epigenetic regulation and oncogenic transcription, making it an attractive yet challenging therapeutic target. This study presents an integrated computational workflow combining machine learning based quantitative structure-activity relationship (QSAR) modelling, external bioactivity prediction, molecular docking, molecular dynamics (MD) simulations, and network analysis to prioritize potential SMYD3 inhibitors. ML-QSAR models were constructed using multiple molecular descriptor representations and regression algorithms. A MACCS fingerprint-based Random Forest model showed the most reliable external predictivity, supported by cross-validation, applicability domain assessment, and Y-randomization analysis. Feature interpretability using SHAP highlighted a small set of chemically meaningful structural patterns that consistently influenced activity prediction. The validated model was then applied to an external compound library, and bioactivity was predicted only for compounds lying within the defined applicability domain. This screening enabled the prioritization of in-domain candidates with moderate predicted potency and acceptable structural coverage relative to the training space. Structure-based evaluation using the crystallographic SMYD3 structure demonstrated that selected compounds bind within the experimentally validated active site and engage key residues observed in the co-crystal complex. Extended 250 ns MD simulations indicated that CHEMBL4472528 maintained stable binding, persistent polar and hydrophobic interactions, and favorable binding free energies compared with both the co-crystal ligand and other screened candidates. Network and pathway analysis further placed SMYD3 within a focused chromatin-associated and transcriptional regulatory context, supporting the biological relevance of the target. This work provides a reproducible computational framework for SMYD3 inhibitor prioritization and highlights CHEMBL4472528 as a promising scaffold for further investigation.</p>","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":"147643681","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}

{"title":"Integrated computational and experimental approaches for drug repurposing targeting key Mycobacterium tuberculosis proteins.","authors":"Hongfu Li, Likun Zhao, Zixin Liu, Zhenzhen Du, Jianhong Xie, Mingxing Huang, Huitao Huang, Hongtou Chan, Yijie Zhao, Henry H Y Tong, Xiaojun Yao, Huanxiang Liu, Qianqian Zhang","doi":"10.1007/s11030-026-11534-1","DOIUrl":"https://doi.org/10.1007/s11030-026-11534-1","url":null,"abstract":"","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":"147643599","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}