Chemoinformatic Approaches to Identify Bioactive Inhibitors Against Type I Dehydroquinase (DHQ1) Enzyme of Typhoidal Salmonella. (PubMed, Bioinform Biol Insights) - Jun 12, 2026 - "A total of 10 ligands were selected with the highest binding affinities ranging from -9.8 to -9.1 (kcal/mol), ie, Cabotegravir, Imatinib, Prulifloxacin, Limonin, Silibinin, Atovaquone, Betamethasone Valerate, GSK1324726A, Isavuconazole, and Raltegravir. Molecular dynamic simulations were used to verify the stability of the protein "DHQ1" docked with 3 hit ligands Cabotegravir, Limonin, and Silibinin by calculating root mean square fluctuation (RMSF), root mean square deviation (RMSD), radius of gyration (Rg), H-bond interaction, and molecular mechanics/generalized Born surface area (MM/GBSA) scores. Based on molecular dynamic (MD) simulations, it is reported that Cabotegravir and Limonin showed the optimal binding features with bacterial DHQ1 enzyme and can be deemed as a repurposed drug candidate as compared to Silibinin, which did not show favorable interactions with DHQ1 and needs to be explored further against typhoidal Salmonella."
Journal • Infectious Disease
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Aqsa Ashfaq; Mamuna Mukhtar; Saadia Andleeb; Safah Mariyam; Ubair Aziz
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