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Free energy

Structure-based discovery of a novel Granzyme A (GZMA) inhibitor for autism spectrum disorder through integrative transcriptomics, virtual screening, and long-timescale molecular dynamics simulations

Metab Alharbi, Abdulrahman Alshammari, Othman Al Shabanah, Mohammed Mufadhe Alanazi, Ahmed Altuwaijri, Abdullah F. Alasmari, Talal Alshammari

published 13 Oct 2026

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An immunoinformatics-driven multiepitope subunit vaccine targeting Oropouche virus: Molecular docking, immune and dynamics simulation approaches

Jwel Sharma, Ahmad Abdullah Mahdeen

published 09 Oct 2026

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A dual-functional antiviral and anticancer peptide to target intricate host-pathogen interacting proteins of human papillomavirus associated with head and neck cancer

Gayathri Ashok, Soumyadip Ghosh, Sanandita Sengupta, Bikramjit Bhattacharya, Pratiksha Jana, Paul Livingstone, Sudha Ramaiah, Anand Anbarasu

published 09 Oct 2026

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3D CNN-CVAE and LSTM-guided de novo design of rotigotine derivatives targeting dopamine D1 and D3 receptors in restless legs syndrome

Sinan Eliaçık, Nouman Ali

published 09 Oct 2026

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Identification of flavonoids from natural products against hyperlipidaemia through computational approaches

Nurnazira Hanis Mustaffar Kamal, Nurul Azira Ismail, Ernie Zuraida Ali

published 09 Oct 2026

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Identification of new fucosyltransferase-8 inhibitors: An integrated biochemical, biophysical, and computational approach

Muhammad Awais, Noor Rahman, Sumaira Javaid, Atia-tul- Wahab, Thirugnanasambandam Rajendran, M. Iqbal Choudhary, Humaira Zafar

published 05 Oct 2026

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FABP5 regulates an immunosuppressive microenvironment in hepatocellular carcinoma through the NF-κB/PD-L1 axis

Rui An, Shibing Hou, Min Hong, Jiaorong Zhen, Zhijuan Wang, Haoming Huang, Weixuan Zhao, Mianmian Liao, Weiqu Yuan, Danping Huang

published 29 Sep 2026

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Co-evolution of RcsD and RcsF shapes signal transduction in the enterobacteriaceae Rcs system

Abdelraouf O. Dapour, Moustafa Shehata, Rania Siam, Nahla A. Hussein

published 25 Sep 2026

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All-atom molecular dynamics simulation of Cyclophilin A in complex with Sanglifehrin A

Zahra Aliabadi, Alireza Mohebbi

published 22 Sep 2026

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Mechanistic inhibition of herpes simplex virus-1 UL21 immune-evasion function by natural-product scaffolds: A multi-tier docking, dynamics, and energetic profiling approach

Muhammad Suleman, Imtiaz Ali, Abrar Mohammad Sayaf, Fakhrul Hassan, Usama Ilahi, Mohammed Alissa, Sergio Crovella, Abdullah A. Shaito, Hadi M. Yassine

published 16 Sep 2026

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A bioinformatic single-cell and structure-informed framework identifies a baicalin–CA2–keratinocyte state axis in atopic dermatitis

Boyan Yang, Guilin Zhou, Jun Dai

published 11 Sep 2026

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UPLC-MS metabolite profiling and antioxidant efficacy of Neopestalotiopsisclavispora isolated from Oroxylum indicum (L.) Kurz Stem Bark

Sushma Swaroopa, Amshumala Bhoothakallu Lolajaksha, Tamizh Selvan Gnanasekaran, Pavan Gollapalli, Vishakh Radhakrishna Kedilaya, Sharmila Kameyanda Poonacha

published 09 Sep 2026

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Introducing a proline in the α1 M2-M3 linker relieves a molecular brake on channel activation in α1β2γ2 GABA_A receptors

Netrang G. Desai, Pranavi Garlapati, Cecilia M. Borghese, Marcel P. Goldschen-Ohm

published 08 Sep 2026

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