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Hydrogen bonding

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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Antimicrobial and antibiofilm evaluation of thymol, sodium azide, and sodium lauryl sulfate against multidrug-resistant pathogens: An integrated experimental and computational study

Kamal A. Qureshi, Adil Parvez

published 07 Apr 2026

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Computational prediction of binding affinity and structural impact of three Pakistani SARS-CoV-2 spike RBD variants on human ACE2 interaction

Muhammad Usama, Muhammad Azeem, Ghulam Mustafa

published 01 Apr 2026

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Predicted antiviral potential of phytochemicals prolific in Cleistanthus bracteosus Jabl. and essential oils of Artemisia scoparia and Thuja orientalis against Nipah virus and Human metapneumovirus: An AI-driven in-silico study

Mackingsley Kushan Dassanayake, Teng-Jin Khoo, Chien Hwa Chong, Mohammed Tahir Ansari, Patrick Di Martino, Fernando Berton Zanchi, Adam Figiel, Antoni Szumny, Omar Ashraf Elfar, Christophe Wiart, Rachael Symonds

published 31 Mar 2026

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Assessment of miRNAs as transcriptional regulators in respiratory syncytial virus infection through computational analysis and molecular docking studies

Mubashir Hassan, Muhammad Shahzad Iqbal, Muhammad Yasir, Wanjoo Chun, Zainab Yaseen, Saba Shahzadi, Mark E. Peeples, Andrzej Kloczkowski

published 30 Mar 2026

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Identification of polyphenols as novel neuropilin-1 cendR pocket inhibitors to block SARS-CoV-2 entry and enhance variant resistance

Farid Ataya, Abir Alamro, Amani Alghamdi, Dalia Fouad

published 23 Mar 2026

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Ex vivo and in silico evaluations of (E)-5-((benzo[d]thiazol-2-ylimino)(methylthio)methylamino)-2-hydroxybenzoic acid as a β3-adrenoreceptor agonist exerting anti-obesity, anti-inflammatory and hepatoprotective effects on Zucker rats

Laura Cristina Cabrera-Pérez, Itzia Irene Padilla-Martínez, Ángel Miliar-García, Modesto Gómez-López, Marina Olivia Franco-Hernández, Jessica Elena Mendieta-Wejebe, Martha Cecilia Rosales-Hernández

published 23 Mar 2026

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A virtual screening and molecular dynamics approach in search of novel antibiotic chemotypes

Tahira Noor, Daniel C. Schultz, Yuting Zhai, Hannah E. Snoke, Suyeun Noh, Gustavo Seabra, Richard E. Lee, Kwangcheol Casey Jeong, Chenglong Li, Abdul Rauf Siddiqi

published 20 Mar 2026

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Computational design of functional random heteropolymers through atomistic simulations

Tianyi Jin, Collin S. Lung, Ting Xu, Connor W. Coley, Alfredo Alexander-Katz

published 18 Mar 2026

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Computational modeling for rational design of novel phenoxy tacrine derivatives targeting Alzheimer’s disease

Mohamed El Fadili, Mohammed Er-rajy, Somdutt Mujwar, Abdelouahid Samadi, Samir Chtita, Menana Elhallaoui

published 05 Mar 2026

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Cheminformatics-driven discovery of natural isoquinoline alkaloid inhibitors of Beta-secretase I for Alzheimer’s management

Iqra Ahmad, Sara Waheed, Bader S. Alotaibi, Sumra Wajid Abbasi, Muhammad Umer Khan, Faiz Ur Rahman, Hanna Dib, Khaled Fahmi Fawy, Umar Nishan, Abid Ali, Aqal Zaman, Mohibullah Shah

published 02 Mar 2026

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