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Hydrogen bonding

System immunoinformatics–based design of a multi-epitope vaccine candidate against La Crosse virus

Md. Habib Ullah Masum, Homaira Pervin Heema, Ahmad Abdullah Mahdeen, Syed Mohammad Lokman, Zarin Tasnim, Md. Rakibul Hasan, Sanjida Hossain Arpa, Rehana Parvin, Jannatul Ferdous, Mohammad Sharif Uddin

published 28 May 2026

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Anti-inflammatory and immunomodulatory potential of lignans from Artemisia cina: Integrated quantum, docking, and cytokine expression studies

Montserrath Abigail León Flores, Jocelyn Maza López, Sergio David Zavaleta Iglesias, Jorge Alfredo Cuéllar-Ordaz, Héctor Alejandro de la Cruz-Cruz, Maria Inés Nicolás Vázquez, Joel Martinez, Gerardo Ramírez Rico, Cynthia González-Ruiz, María Eugenia López-Arellano, Rosa Isabel Higuera-Piedrahita

published 28 May 2026

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In-silico prediction of multi‑target mechanisms of Pinellia ternata phytochemicals in lung cancer: Evidence from a graph‑attention‑guided virtual screening and multi‑scale simulations

Guoqiang Bian, Yuanbin Zhang, Yuanhao Shen, Pengcheng Xiao, Daifeng Zhang, Jiadong Xie, Xiong Li, Duo Chen, Kongfa Hu, Chenjun Hu

published 18 May 2026

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In-silico identification and optimization of MMP-9 inhibitors for cerebral ischemia using structure based virtual screening, MD simulation, and binding free energy calculations

Jian Zhang, Beibei Zhang, Haisong Feng, Chongxiao Sheng

published 14 May 2026

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The anti-angiogenic and anti-proliferative activity of n-benzoyl-3-phenyl isoserine derivative containing 1,2,3-triazole and quinoline rings

Nawar Raad Hussein, Hayder B. Sahib, Zahraa Sabbar Omran

published 14 May 2026

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Hydrazone-schiff base derivatives of 4-(tert-butyl)benzoic acid as potent enzyme inhibitors: In vitro α-amylase, α-glucosidase, tyrosinase inhibition and computational studies

Imen Zghab, Sajjad Ahmad, Imtiaz Ahmad, Aftab Alam, Shah Mulk, Zainab Aziz, Masroor Kamal, Ferjeni Zouidi, Abdulrahman S. Alharbi, Ahmed A. Elhenawy, Momin Khan

published 11 May 2026

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Physicochemical, spectral, medicinal, and toxicological studies of Ketoprofen, Ibuprofen, and their major degradants: A quantum-chemical and in silico approach

Protyoi Chakraborty, Saithajit Mohajan, Omme Samia, Nusrat Jahan, Nazmul Islam, Mahbub Alam, Monir Uzzaman

published 06 May 2026

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In silico evaluation of garlic-derived organosulfur compounds as multi-target inhibitors of breast cancer biomarkers

Courage Siame, Benedict Ofori, Lily Paemka, Kwabena Owusu Danquah

published 06 May 2026

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In search of novel PD1 inhibitor from natural products by high-throughput virtual screening and molecular dynamics simulation

Neha Sharma, Abhijit Debnath, Rupa Mazumder, Pallavi Rai, Rajesh Kumar Singh

published 22 Apr 2026

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Computational investigation of African natural products as Helicobacter pylori shikimate kinase inhibitors

Hari Ram Sharma Paudel

published 20 Apr 2026

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Phytochemicals from Astragalus zederbaueri as Acetylcholinesterase Inhibitors for Alzheimer’s Therapy

Saman Asghar, Muhammad Umer Khan, Talha Jawaid, Raima Rehman, Abeeha Shafi, Abdullah R. Alzahrani, Zia Ur Rehman, Abida Khan

published 10 Apr 2026

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Structural transformation of a hydrogel-forming cell division protein ZapB of multidrug resistant Klebsiella pneumoniae with small molecules

Ayesha Khan, M. Iqbal Choudhary, Sumaira Javaid, Humaira Zafar, Innokentiy Maslennikov, Atia-tul Wahab

published 10 Apr 2026

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Network pharmacology and integrative bioinformatics analyses identify PDE1A as a key target of pirfenidone in idiopathic pulmonary fibrosis

Jing Wu, Haseeb Khaliq, Yanyan Ke, Qudrat Ullah, Sheikh Arslan Sehgal, Xue Yi

published 10 Apr 2026

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