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Binding analysis

Elucidating key targets and mechanisms of diethyl phthalate-induced colorectal cancer through network toxicology and molecular docking

Zijing Wang, Liyuan Ma, [ ... ], Tao Jiang

Precision screening identifies mitoxantrone as a multitarget inhibitor in ageing-associated cancers with extensive computational validation and doxorubicin comparison

Mohammed H. Al-Qahtani, Mourad Assidi, [ ... ], Nofe Ateq Alganmi

Identification of antimicrobial compounds in Dipsacus inermis via phytochemical profiling, in vitro assessment, and advanced computational techniques

Drakhshaan, Tahir Ali Chohan, [ ... ], Muhammad Umer Khan

In-silico identification of anti-cholera phytochemicals from Indian medicinal plants

Khalilur Rahman, Yasmin Akter, [ ... ], Md. Mamun Monir

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

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