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Binding analysis

Multi-objective QSAR prediction of ERα antagonists via SHAP-based interpretation

Jinhui Cao, Yanli Liu

Structural engineering, BSA binding and computational analysis of isonipacotate based enzyme inhibitors containing 1,2,4-triazole

Naeem A. Virk, Aziz-ur-Rehman, [ ... ], Abida Khan

Computational identification of epifriedelanol and derived analogs from Mikania cordata as potential HMG-CoA reductase inhibitors

Miruna Banu, Sheikh Sunzid Ahmed, Momtaz Begum, M. Oliur Rahman

Molecular docking and MD simulations predicted quercetin as a potent human interleukin-1 beta (hIL1β) inhibitor for improved endodontic disease management

Nezar Boreak, Shroog Ali Almasoudi, [ ... ], Amani Hakami

Characterization of p53 p.T253I as a pathogenic mutation underlying Li-Fraumeni Syndrome

Nathaniel C. Holcomb, Amanda M. Harrington, [ ... ], John A. D'Orazio

Unveiling of phosphodiesterase-5 hot residues binding to xanthine derivatives for erectile dysfunction therapy: A computational drug repurposing approach

Amin O. Elzupir, Sondos A. J. Almahmoud

Targeting MERTK tyrosine kinase: Virtual screening and molecular dynamics insights for anti-cancer drug development

Kashif Kifayat, Kamaljot Singh, [ ... ], Liming Wang

Prediction of immunogenicity of Rh antigens using in silico analysis of binding to human leukocyte antigen peptide, Basic/Translational Research

Hee-Jeong Youk, Yong-Joon Cho, [ ... ], Dae-Hyun Ko

Exploration of African natural products as VP35 inhibitors to combat Marburg virus infection: Molecular docking, molecular dynamics, and quantum mechanical computations

Alaa H. M. Abdelrahman, Gamal A. H. Mekhemer, [ ... ], Mahmoud A. A. Ibrahim

Exploring β-catenin and TCF4 interaction in complex environments by means of novel biosensing platform focal molography

Philipp Cedro, Roman Popov, [ ... ], Sylwia Huber

New chalcone compound exhibits microrna-mediated anticancer properties in glioblastoma

Denis Mustafov, Shoib S. Siddiqui, [ ... ], Maria Braoudaki

Production of recombinant human G protein-coupled estrogen receptor (GPER) and establishment of a ligand binding assay using graphene quantum dots (GQDs)

Shakhawat Hossain, Md. Forhad Hossain, [ ... ], Toshinobu Tokumoto

Inhibition of LncRNA Kcnq1ot1 suppresses hypoxia-induced pyroptosis of H9C2 cells by regulating miR-27b-3p

Yingjie Yang, Yanchun Ou, [ ... ], Jinyi Li

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