Author

Shireen Nadhem Saleh

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Open access Sep 2026

Computational Prioritization of Novel Nabumetone-Derived Heterocycles as Potential Cyclooxygenase-2 Inhibitors

Purpose: To prioritize fifteen novel nabumetone-derived heterocycles as potential cyclooxygenase-2 inhibitors using an integrated in silico workflow. Methods: Compounds N1-N15 were evaluated by molecular docking against meloxicam-bound murine cyclooxygenase-2 (PDB ID: 4M11) using MOE 2019. The protocol was validated by...

A. Abdulnabi, Shireen Nadhem Saleh · International Journal of Bio... · 0 citations

Review Open access Sep 2026

Green-By-Design Pharmaceuticals: from Human Admet to Environmental Safety in AI-Enabled Sustainable Drug Discovery

Objectives to analyze how the concept of pharmaceutical sustainability could be taken further into the upstream processes of candidate selection to combine human ADMET, synthetic efficiency, environmental fate, ecotoxicity, biodegradability and AI without affecting therapeutic performance. This is a critical narrative...

Shireen Nadhem Saleh, A. Abdulnabi · American Journal of Biomedic... · 0 citations

Open access Sep 2026

Structure-Based Prioritization of Heterocyclic Candidates Targeting HDAC8 through Molecular Docking, Molecular Dynamics, and ADMET Profiling

The epigenetic target of growing interest in the discovery of anticancer drugs is the histone deacetylase 8 (HDAC8). The paper tested 14 heterocyclic (L1-L14) designs with an integrated computational workflow that included molecular docking, molecular dynamics (MD), ADME profiling and toxicity prediction. The docking o...

Shireen Nadhem Saleh · Open Access Research Journal... · 0 citations