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Biochemical simulations

SMND-309 activates Nrf2 signaling to alleviate acetaminophen-induced hepatotoxicity and oxidative stress

Yao Dong, Ru Jia, Yujie Jiang, Qing Li, Lei Wang, Wensi Ding, Rui Yan, Yujie Qiu, Zhengjie Shi, Wenying Liu, Jing Wang, Sen Xu, Na Li

published 31 Mar 2025

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Integration of metabolomics and chemometrics with in-silico and in-vitro approaches to unravel SARS-Cov-2 inhibitors from South African plants

Karabo Maselepe Makoana, Clarissa Marcelle Naidoo, Muhammad Sulaiman Zubair, Mmei Cheryl Motshudi, Nqobile Monate Mkolo

published 26 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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Targeting HIV-1 conserved regions: An immunoinformatic pathway to vaccine innovation for the Asia

Akmal Zubair, Ahmed Al-Emam, Muhammad Ali, Syeda Maryam Hussain, Ranya Mohammed Elmagzoub

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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In Vitro and In Silico Antidiabetic Efficacy of Solanum lasiocarpum Dunal Fruit Extract

Jing Zhao, Ahmed Abdulkareem Najm, Ibrahim Mahmood, Zhang Yu Ming, Partha Pratim Dutta, Wamidh H. Talib, Douglas Law, Shazrul Fazry

published 10 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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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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Combined immunoinformatic approaches with computational biochemistry for development of subunit-based vaccine against Lawsonia intracellularis

Zahed Khatooni, Gordon Broderick, Sanjeev K. Anand, Heather L. Wilson

published 24 Feb 2025

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Evaluating the structure-based virtual screening performance of SARS-CoV-2 main protease: A benchmarking approach and a multistage screening example against the wild-type and Omicron variants

Noha Galal, Botros Y. Beshay, Omar Soliman, Muhammad I. Ismail, Mohamed Abdelfadil, Mohamed El-Hadidi, Reem K. Arafa, Tamer M. Ibrahim

published 19 Feb 2025

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Targeting beta-lactamase activity with Oxacyclohexadecan-2-one in carbapenem-resistant uropathogenic E. coli: A molecular simulation approach

Priyanka Balaji, Madhana Priya N, Emmanuel Bhaskar M., Gnanasambandan R, Solomon F. D. Paul, Magesh R.

published 18 Feb 2025

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Immunoinformatic strategy for developing multi-epitope subunit vaccine against Helicobacter pylori

Md. Nahian, Md. Rasel Khan, Fabiha Rahman, Hossain Mohammed Reza, Imren Bayil, Tanjum Ahmed Nodee, Tabassum Basher, Mostafizur Rahaman Sany, Rabeya Najnin Munmun, S. M. Ariful Habib, Lincon Mazumder, Mrityunjoy Acharjee

published 07 Feb 2025

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