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Chemical bonding

Computational evaluation of chromone–tetrazole hybrids as noncovalent inhibitors of SARS-CoV-2 M^pro

Oussama Khibech, Salma Kadda, [ ... ], Allal Challioui

Mutation-induced structural and dynamic perturbations at the IL-17A–IL-17RA interface: Therapeutic insights from multi-replicate molecular dynamics simulations

Afsheen Razzaq, Madiha Sardar, [ ... ], Zaheer Ul-Haq

Unveiling Molecular Basis of Terminalia chebula in Modulating the AGE-RAGE-PRKCB Axis in Diabetic Nephropathy: Integrative Network Pharmacology and Computational Study

S. M. Riaduzzaman Niaz, Sumaia Jannat, Sheikh Abdullah Al Ashik, Md. Khairul Islam

Integrative in vitro, in vivo, and in silico investigation with mineral profiling of Combretum indicum: A multi-target therapeutic candidate exhibiting antioxidant, thrombolytic, anti-inflammatory, anti-arthritic, analgesic, cytotoxic, and anthelmintic activities

Zobayed Islam, Hridoy Chowdhury, [ ... ], S. M. Naim Uddin

Carbothioamide functionalized paroxetine analogues as antiparasitic agents targeting the hypoxanthine-guanine-xanthine phosphoribosyltransferase enzyme: Synthesis, characterization, biochemical, biophysical, and in silico studies

Laleen Hammal, Mukhtiyar Ali, [ ... ], Muhammad Iqbal Choudhary

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, [ ... ], Talal Alshammari

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

Computational identification of natural CXCR4-binding candidates relevant to endometriosis and ovarian cancer progression

Sinan Karageçili, Deniz Inan, Nouman Ali

Investigating the anticancer potential of phytochemicals from the mangrove Rhizophora mucronata as inhibitors of lung cancer-associated proteins: Insights from multiscale computational and in silico analyses

Zena Abdul-Ameer Mahdi, Batool Shakir Abed AlmjalawI, [ ... ], Sarah Alwan Malik Al-Yasiri

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

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

Riboflavin-sensitized UVA collagen crosslinking produced a controllable, dose-dependent increase in the nanomechanical strength of ex vivo bovine dura mater

Ioannis Vasilikos, Sukesh Mysore Swamy, [ ... ], Jürgen Beck

Methylene blue removal from water using chaya-derived biochar: Effect of metabolite extraction on adsorption

Viviana Roche-Llerena, Leonardo Hernández, [ ... ], María A. Fernández-Herrera

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