Therapeutic switching of metronidazole anti-cancerous compounds as anti SARS-COV-2 inhibitors: integration of QSAR, molecular docking, MD simulation and ADMET analysis

• DOI: 10.1007/s11084-024-09653-6
• Publication Date: 2024-08-09T09:12:22Z
• Authors: Shagufta Parveen; Rabia Khalil; Nusrat Shafiq; Maryam Rashid; Zill-i-Huma Nazli; Turki M. Dawoud; Amira Metouekel; Mohammed Bourhia; Youssouf Ali younous; Aniqa Moveed
• Keywords: Docking (animal); ADME; Nitroimidazole

The global economy and public health are seriously at risk because of the COVID-19 outbreak brought on by SARS-CoV-2. Currently, there is no specific medication available to treat patients. A quick method used find out treatment newly developing infectious diseases like SARS COV-2 drug repurposing. Metronidazole (3-methyl-5-nitroimidazole) a synthetic, azomycin derivative having strong bacteriocidal antiparasitic properties. (MTZ) derivatives commercially broad spectrum containing pertinent antibacterial activity reasonable safety profile. MTZ structures were designed using chemdraw professional subjected field base atom QSAR displayed good results identifying 9 compounds as active. Molecular docking was performed with proteins from which highest score ranged − 6.305 8.044 MT35 7aot compared standard (Lopinavir, showed 5.504 same protein). Docking further validated redocking RMSD in range 2 Å. MMGB/SA negative binding energy values docked protein–ligand complexes comparable MD stimulation also for structure flexibility 1.00 Å RMSF three protein maximum fluctuation. Selected (MT35) ADME properties may need be synthesized followed vitro vivo study against