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Macromolecular structure analysis

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

Takuya Kitamoto, Aya Kitamoto

published 24 Mar 2025

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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, Ailong Lin, Qing Zhang, Yingchun Chen, Bizhou Bie, Juanjuan Feng

published 21 Mar 2025

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

Ovinuchi Ejiohuo, Donald Bajia, Joanna Pawlak, Aleksandra Szczepankiewicz

published 17 Mar 2025

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

Amit Srivastava, Haitham Idriss, Gobind Das, Sufian Abedrabbo, Mohd Sahir Shamsir, Dirar Homouz

published 12 Mar 2025

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

Ben Nicholas, Alistair Bailey, Katy J. McCann, Robert C. Walker, Peter Johnson, Tim Elliott, Tim J. Underwood, Paul Skipp

published 12 Mar 2025

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

Rabbia Riaz, Kanwal Khan, Saltanat Aghayeva, Reaz Uddin

published 12 Mar 2025

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

Maneenuch Pengsawang, Borvornwat Toviwek, Winyoo Sangthong, Apaporn Boonmee, Phoom Chairatana, Prapasiri Pongprayoon

published 04 Mar 2025

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

Laia Bertran, Jordi Capellades, Sonia Abelló, Cristóbal Richart

published 04 Mar 2025

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

Saadia Jabeen, Muhammad Umer Khan, Hasan Ejaz, Shakeel Waqar, Aisha Farhana, Muharib Alruwaili, Yasir Alruwaili, Abualgasim Elgaili Abdalla, Sahar Mudassar, Qurban Ali

published 04 Mar 2025

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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, Ji Kyu Yun, So Young Han, Chul Young Choi

published 28 Feb 2025

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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, Md. Arju Hossain, Asif Ahsan, Md. Tanvir Hossain, Abdul Barik, Md. Arif Hossen, Md. Faisal Amin, Rafsan Abir, Mohammad Shah Alam, Md Habibur Rahman, M. Nazmul Hoque

published 28 Feb 2025

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Immunoinformatic evaluation for the development of a potent multi-epitope vaccine against bacterial vaginosis caused by Gardnerella vaginalis

Hamid Motamedi, Saeed Shoja, Maryam Abbasi

published 27 Feb 2025

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Drug target affinity prediction based on multi-scale gated power graph and multi-head linear attention mechanism

Shuo Hu, Jing Hu, Xiaolong Zhang, Shuting Jin, Xin Xu

published 21 Feb 2025

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