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Recent papers on Molecular Docking Validation

Sorted by publication year (newest first) via OpenAlex. List regenerates every 24h.

Mining and Validation of Novel Umami Peptides in Non-Alcoholic Beer by Integrating Machine Learning Prediction, Molecular Docking, and Sensory Validation, and Their Multidimensional Sensory Impacts on Beer Body
2026 · Foods · Wu, Yashuai, Tian, Wenjing, Shi, Zihan et al.
2026
Vitex negundo Flavonoids Target Antibiotic Resistance Proteins: Molecular Docking, ADMET Profiling, and Mother Tincture Validation
2026 · International Journal of Drug Delivery Technology · Zagday, Avishkar Arvind, Barve, Rajesh, Sayed, Gausia et al.
2026
Structural insights into TNF-α inhibition by bioactive compounds found in plants of North East India: in vitro validation and in silico investigations using QSAR, molecular docking, and dynamics simulations
2026 · Molecular Diversity · Ray, Sarbani Dey, Ray, Supratim, Pandit, Bibhas et al.
2026
Integrating network pharmacology, molecular docking, and experimental validation, this study explores the mechanism of action of Typhonii Rhizoma in colon cancer
2026 · Frontiers in Oncology · Zhou, Fei-Yan, Bo-hong, XU, Du, Yue et al.
2026
Integration of Network Pharmacology, Molecular Docking, and Molecular Dynamics to Decipher the Multi-Target Mechanisms of Crocin I in Parkinson’s Disease with In Vivo Validation
2026 · ACS Omega · Wáng, Yì, Lv, Mengna, Yu, Jingyi et al.
2026
Astaxanthin alleviates cerebral infarction by targeting MAPK14: insights from network pharmacology, Molecular Docking, and experimental validation
2026 · Letters in Drug Design & Discovery · Gao, Ruiping, Shao, Hongfei, Guo, Jiahui et al.
2026
Tu2026 ELUCIDATING THE MECHANISMS OF HAOQIN QINGDAN TANG IN TREATING CHOLESTATIC LIVER DISEASE: A COMBINED APPROACH USING NETWORK PHARMACOLOGY, MOLECULAR DOCKING, AND IN VIVO VALIDATION
2026 · Gastroenterology · Bao, Suriguge, Liu, Man, Su, Yingxi et al.
2026
Therapeutic potential of Nicorandil vs Nebivolol in attenuating PKC/P38MAPK signaling via PPARγ/KLOTHO/CREB pathway signaling molecular docking and experimental validation in rat model of unilateral ureteric obstruction
2026 · European Journal of Pharmacology · Khalifa, Amira Karam, Galal, Amr M., Saber, Sameh et al.
2026
Atomoxetine attenuates methotrexate-induced lung injury in rats implicating TLR4/NF-κB and Bax/Bcl-2/caspase-3 signaling cascades: a study based on molecular docking and experimental validation
2026 · Naunyn-Schmiedeberg s Archives of Pharmacology · Mohyeldin, Reham H, Sharata, Ehab E, Ibrahim, Ayman M. et al.
2026
Integrating Network Pharmacology, Molecular Docking, Molecular Dynamics Simulation, and Experimental Validation to Elucidate theEfficacy and Mechanism of Wanbi Hantong Yin in Rheumatoid Arthritis
2026 · Combinatorial Chemistry & High Throughput Screening · Han, Zhenzhen, Dou, Xuewei, Cui, Wenfei et al.
2026
Mechanistic Investigation of Wenfei Huaxian Decoction in the Treatment of Pulmonary Fibrosis Based on UPLC/Q-TOF-MS/MS, NetworkPharmacology, Experimental Validation, and Molecular Docking
2026 · Combinatorial Chemistry & High Throughput Screening · Xu, Yueqi, Hu, Junxia, Wang, Jun et al.
2026
Integrative bioinformatics, network toxicology, and molecular docking elucidate molecular mechanisms of ATBC-induced sarcoma progression with experimental validation
2026 · BMC Pharmacology and Toxicology · Wang, Yue, Lin, Xuan, Chen, Yihuang et al.
2026
Decoding the Anticancer Mechanism of Action of Kaempferol in Liver Cancer Cells via Transcriptomics, Network Pharmacology, Molecular Docking, Dynamics Simulations, and in vitro Validation
2026 · Indian Journal of Pharmaceutical Education and Research · He, Zhen, Liu, Wei, Su, Na et al.
2026
Unraveling the anti-neuroinflammatory mechanisms of Cervus cucumis polypeptide injection in Alzheimer’s disease: insights from network pharmacology, molecular docking, molecular dynamics simulation, and experimental validation
2026 · Frontiers in Aging Neuroscience · Fu, Xiaowei, Huang, Jiahui, Liu, Yan et al.
2026
Assessing the toxicological effects of exposure to polyethylene terephthalate on hepatocellular carcinoma: insights from network toxicology, molecular docking, molecular dynamics, and experimental validation
2026 · Frontiers in Pharmacology · Chen, Peng, Liu, Xin, Yuan, Dongmei et al.
2026
Integrated Network Pharmacology, Molecular Docking, Molecular Dynamics Simulation, and In Vitro Validation Reveal the Mechanism of Astragalus Root Against Diabetic Nephropathy
2026 · Preprints.org · Jie, LI, Ahmattohti, Subinur, Gao, Ying et al.
2026
UA mitigates cisplatin-induced toxicity suggesting involvement of the KEAP1–NRF2 pathway: insights from histopathological validation, molecular docking, and molecular dynamics
2026 · Naunyn-Schmiedeberg s Archives of Pharmacology · Kannampuzha, Sandra, Gopalakrishnan, Abilash Valsala
2026
Unveiling the Anti‐Inflammatory Mechanism of <scp> <i>Ziziphus jujuba</i> </scp> Mill. var. <i>spinosa</i> Flowers: Network Pharmacology, Molecular Docking and Experimental Validation
2026 · Biomedical Chromatography · Fu, Yanan, Xu, Cuicui, Wan, Jiafu et al.
2026
Anticancer Effects of <i>Ziziphus jujuba</i> in Human Breast Carcinoma: An Integrated Study of Network Pharmacology, Molecular Docking and Dynamics Simulations and in-vitro Experimental Validation
2026 · Iranian journal of pharmaceutical research · Guo, Jinxin, Shen, Jing
2026
Integrated Network Pharmacology, Molecular Docking and Experimental Validation Reveal That Quercetin Suppresses Clear Cell Renal Cell Carcinoma via MMP9-Associated Macrophage Polarization
2026 · Biomedicines · Huang, J Q, Wang, Dapeng, Xu, Chengyun et al.
2026
Identification of Potential Pancreatic Lipase Inhibitors from Traditional Chinese Medicines via Molecular Docking, Molecular Dynamics Simulation and In Vitro Validation
2026 · Current Issues in Molecular Biology · Zhang, Zixuan, Long, Jinhua, Li, Tingting et al.
2026
Bacillus atrophaeus as a high-performance microbial nanofactory for monodisperse selenium nanoparticles with exceptional antifungal potency, antioxidant capacity, anticancer activity, and validated molecular docking interactions
2026 · Folia Microbiologica · Mohamed, Eslam
2026
Decision letter for "Discovery of Thieno[2,3-d]pyrimidine-Based Dual Aurora B/VEGFR-2 Inhibitors with Potent Anticancer Activity: Molecular Docking, Mechanistic Studies, and In Vivo Validation in a Breast Cancer Model"
2026
2026
Review for "Discovery of Thieno[2,3-d]pyrimidine-Based Dual Aurora B/VEGFR-2 Inhibitors with Potent Anticancer Activity: Molecular Docking, Mechanistic Studies, and In Vivo Validation in a Breast Cancer Model"
2026
2026
Astragaloside IV modulates oxidative stress and osteoimmune–Wnt signaling in ovariectomized rats: an integrated study of RNA sequencing, molecular docking, and experimental validation
2026 · Frontiers in Nutrition · Li, Y. F., Yao, X. Steve, Jing, Yan et al.
2026
Experimental Validation and Computational Deconstruction of Downstream Mutations in MIR5195: Integrating Whole-Exome Sequencing, Structural Dynamics, and Molecular Docking to Decipher Transcriptional Reprogramming in CML
2026 · Cell Biochemistry and Biophysics · Shahid, Sameen, Sabar, Muhammad Farooq, Iqbal, Zafar
2026
Molecular Mechanisms of Zhizhu Kuanzhong Capsule in the Treatment of Co-Morbid Anxiety and Depression of Functional Dyspepsia: Network Pharmacology, Molecular Docking and In Vivo Validation
2026 · Biomedicines · He, Jing, Wang, Ruiyun, Yang, Pengcheng et al.
2026
Curcumol alleviates acute pancreatitis by inhibiting RIPK1/RIPK3/MLKL pathway-mediated necroptosis: integrated bioinformatics, network pharmacology, molecular docking and dynamics simulations, and experimental validation
2026 · International Immunopharmacology · Li, Xiang, Hu, Qinghao, Chen, Jie et al.
2026