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Macromolecular structure analysis

Screening potential anti-osteoarthritis compounds using molecular docking based on MAPK and NFκB pathways and validating their anti-osteoarthritis effect

Tian-Wang Zhu, Yu Zheng, Rui-Xin Li

Navigating the unstructured by evaluating alphafold’s efficacy in predicting missing residues and structural disorder in proteins

Sen Zheng

Integrative proteomic and lipidomic analysis of GNB1 and SCARB2 knockdown in human subcutaneous adipocytes

Takuya Kitamoto, Aya Kitamoto

Exploration of small molecules as inhibitors of potential BACE1 protein to treat amyloid cerebrovascular disease by employing molecular modeling and simulation approaches

Zhizhong Wang, Zhiyong Li, [ ... ], Juanjuan Feng

In silico identification of novel ligands targeting stress-related human FKBP5 protein in mental disorders

Ovinuchi Ejiohuo, Donald Bajia, Joanna Pawlak, Aleksandra Szczepankiewicz

Deciphering the structural consequences of R83 and R152 methylation on DNA polymerase β using molecular modeling

Amit Srivastava, Haitham Idriss, [ ... ], Dirar Homouz

Comparative analysis of protein expression between oesophageal adenocarcinoma and normal adjacent tissue

Ben Nicholas, Alistair Bailey, [ ... ], Paul Skipp

Combatting antibiotic resistance in Gardnerella vaginalis: A comparative in silico investigation for drug target identification

Rabbia Riaz, Kanwal Khan, Saltanat Aghayeva, Reaz Uddin

The binding modes of brazilin and hematein from Caesalpinia sappan L. to Cutibacterium acnes lipase: Simulation studies

Maneenuch Pengsawang, Borvornwat Toviwek, [ ... ], Prapasiri Pongprayoon

Untargeted lipidomic analysis of metabolic dysfunction-associated steatohepatitis in women with morbid obesity

Laia Bertran, Jordi Capellades, Sonia Abelló, Cristóbal Richart

Identifying novel inhibitors against drug-resistant mutant CYP-51 Candida albicans: A computational study to combat fungal infections

Saadia Jabeen, Muhammad Umer Khan, [ ... ], Qurban Ali

Changes in the distribution of the tear film lipid layer after intensive pulsed light combined with meibomian gland expression in patients with meibomian gland dysfunction

Yongwoo Lee, Sung Woo Lee, [ ... ], Chul Young Choi

Molecular screening and dynamics simulation reveal potential phytocompounds in Swertia chirayita targeting the UspA1 protein of Moraxella catarrhalis for COPD therapy

Md. Moin Uddin, Md. Shydhur Rahman Chowdhury, [ ... ], M. Nazmul Hoque

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