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Free energy

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

Jwel Sharma, Ahmad Abdullah Mahdeen

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, [ ... ], Anand Anbarasu

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

Identification of flavonoids from natural products against hyperlipidaemia through computational approaches

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

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

Muhammad Awais, Noor Rahman, [ ... ], Humaira Zafar

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

Rui An, Shibing Hou, [ ... ], Danping Huang

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

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

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

Zahra Aliabadi, Alireza Mohebbi

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, [ ... ], Hadi M. Yassine

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

Boyan Yang, Guilin Zhou, Jun Dai

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

Sushma Swaroopa, Amshumala Bhoothakallu Lolajaksha, [ ... ], Sharmila Kameyanda Poonacha

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

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

Amnart Chaiprasert, Ping Han, Teeraphan Laomettachit, Marasri Ruengjitchatchawalya

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