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Computational chemistry

Repositioning antiviral phytoconstituents as broad-spectrum inhibitors of influenza A neuraminidase and human metapneumovirus fusion protein

Nouh Mounadi, Hassan Nour, [ ... ], Samir Chtita

Integrated computational analysis prioritizes candidate targets and pathways linking ochratoxin A exposure to hepatocellular carcinoma

Shili Yang, Huaiquan Liu, [ ... ], Bo Chen

Computational identification and evaluation of Adenium obesum phytochemicals as potential EGFR inhibitors for targeted therapy against non-small-cell lung cancer

Md. Naziur Rahman, Abu Yousuf Hossin, [ ... ], Ajoy Kumer

Phycocyanobilin: A potential bioactive compound from Arthrospira platensis targeting LYN protein associated with systemic lupus erythematosus

Amnart Chaiprasert, Ping Han, Teeraphan Laomettachit, Marasri Ruengjitchatchawalya

Identification of novel peripherally restricted risperidone-like dopamine D2 receptor antagonists for prolactin-mediated neuroprotection through a multi-stage in silico screening

Shinhyun Kim, Won Hee Jo, Jae Ok Cha, Min-Sun Kim

Integrated transcriptomic profiling implicates MAPK14/p38α as a candidate shared molecular target at the sepsis–postoperative delirium interface with computational evidence for a losartan–MAPK14 association

Wei-Jia Kong, Jing-Xian Xue, [ ... ], Jiang-Tao Deng

Anisotropic fracture mechanisms and crack-mediated mechanical degradation in trigraphene nanosheets: A molecular dynamics study

Yuan Cheng, Yanting Sun

Systems pharmacology reveals type I interferon and myeloid-like B cell reprogramming as candidate druggable axes in antiphospholipid syndrome

Bin Sun, Yiqiao Lu, Wei Liu, Chengze Wang

Molecular dynamics simulation study on macroscopic mechanical deterioration and microscopic hydration mechanism of mudstone

Lidong Hou, Shaojie Li, [ ... ], Ziyang Zhu

Network pharmacology and molecular simulation study on the multi-target gene regulatory mechanism of Isatis indigotica against hepatic inflammation

XueRu Li, Yang Wang, [ ... ], XiaoLu Chen

From structural insight to molecule: Integrative molecular simulations identify candidate pyruvate kinase activators

Doni Dermawan, Nasser Alotaiq

A report on the mechanisms of sweeteners in four musculoskeletal disorders: Insights from network toxicology, molecular docking, and molecular dynamics simulations

Tengyao Niu, Xiao Zhang, [ ... ], Haifeng Yuan

Identification of senescence-related genes in diagnosing idiopathic pulmonary fibrosis via integrating bioinformatics analysis and machine learning

Chenchun Ding, Ziwei Ye, Pu Zeng, Weibin Chen

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