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Biochemical simulations

Repositioning antiviral phytoconstituents as broad-spectrum inhibitors of influenza A neuraminidase and human metapneumovirus fusion protein

Nouh Mounadi, Hassan Nour, M’hammed El Kouali, Abdelouahid Samadi, Samir Chtita

published 02 Sep 2026

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Integrated computational analysis prioritizes candidate targets and pathways linking ochratoxin A exposure to hepatocellular carcinoma

Shili Yang, Huaiquan Liu, Haiyang Kou, Lingyan Lai, Xinyan Zhang, Yunling Xu, Yu Sun, Bo Chen

published 31 Aug 2026

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Computational identification and evaluation of Adenium obesum phytochemicals as potential EGFR inhibitors for targeted therapy against non-small-cell lung cancer

Md. Naziur Rahman, Abu Yousuf Hossin, Shahriar Mannan Imon Talukder, Mt. Sumaiya Siddika, Md. Harun-Ur-Rashid, Shahanaz Parveen, Md. Ridwanul Islam, Md. Yeamin Hossain, Mahfuj Ahmed, Brototi Chakraborty Dyuti, Zarin Tabassum, Ajoy Kumer

published 31 Aug 2026

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Phycocyanobilin: A potential bioactive compound from Arthrospira platensis targeting LYN protein associated with systemic lupus erythematosus

Amnart Chaiprasert, Ping Han, Teeraphan Laomettachit, Marasri Ruengjitchatchawalya

published 28 Aug 2026

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Integrating dynamic modeling of signaling pathways with subject-specific transcriptomic data to assess breast cancer risk

Piyanut Ratphibun Yamashita, Anuwat Tangthanawatsakul, Teerasit Termsaithong, Yaowaluck Maprang Roshorm, Teeraphan Laomettachit

published 13 Aug 2026

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Advancing health equity through simulation-based education for pre-health students

Oluwakemi Tomobi, Sarah DeFazio, Dena Lin, Alyssa Brashear, Klint Smart, Gregory Epps, Kerri Woodberry

published 12 Aug 2026

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Identification of senescence-related genes in diagnosing idiopathic pulmonary fibrosis via integrating bioinformatics analysis and machine learning

Chenchun Ding, Ziwei Ye, Pu Zeng, Weibin Chen

published 07 Aug 2026

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Virtual screening of Kocuria oceani AT-1 metabolites as potential maize growth regulators under drought conditions using molecular docking and dynamics simulation

Muhammad Usama, Mahwish Salman, Ghulam Mustafa

published 24 Jul 2026

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Integrated computational analysis identifies FABP4, PTGS2, and HPGD as Key molecular targets linking PET microplastic exposure to metabolic dysfunction-associated steatotic liver disease

Yi Zhang, Yao Yu, Bin Ge, Dacai Gong, Lan Zheng, Yuanyi Wang, Peng Chen

published 24 Jul 2026

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Structure-guided identification of a potential inhibitor targeting the VacA toxin of Helicobacter pylori

Farzana Akter, Md. Nur Islam, Md. Easin Mia, Md. Adnan Munim, Md. Murad Hossain

published 22 Jul 2026

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In silico identification and biophysical characterization of candidate antimicrobial peptides from the Indian marine microbiome targeting multidrug-resistant ESKAPE pathogens

Sreelakshmi K. V, Nasri Thaha, Budheswar Dehury

published 22 Jul 2026

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Heptapharmacological activity of Quercetin-3-O-phosphate against lung cancer pathways

Maryam Abdulrahman Alahdal, Hadil Alahdal, Najat Binothman, Majidah Aljadani, Nawal Helmi, Maryam A. AL-Ghamdi, Alaa Hamed Habib, Misbahuddin Rafeeq, Tahani Bakhsh, Hadeel A. Alsufyani, Abeer Al Tuwaijri

published 10 Jul 2026

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Integrative metagenomics and structural bioinformatics identify explainable gut microbial variants associated with Crohn’s disease

Nadeem Khan, Muhammad Muneeb Nasir, Ubair Aziz, Haseeb Manzoor, Muhammad Faheem Raziq, Zamir Hussain, Ishrat Jabeen, Masood Ur Rehman Kayani

published 10 Jul 2026

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