I am very pleased to share with you my recent article titled "Deciphering the Molecular Interaction Process of Gallium Maltolate on SARS-CoV-2 Main and Papain-Like Proteases: A Theoretical Study", published at “Biophysica”.
This manuscript explored the inhibitory potential of gallium maltolate against severe acute respiratory syndrome coronavirus 2 and main and papain-like proteases. Computational methods, including density functional theory and molecular docking, were used to assess gallium maltolate reactivity and binding interactions. Density functional theory calculations revealed gallium maltolate’s high electron-capturing capacity, particularly around the gallium metal atom, which may contribute to its activity. Molecular docking demonstrated that gallium maltolate can form strong hydrogen bonds with key amino acid residues like glutamate-166 and cysteine-145, tightly binding to main and papain-like proteases. The binding energy and interactions of gallium maltolate were comparable to known SARS-CoV-2 inhibitors like N-[(5-methyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N- {(2S,3E)-5-(benzyloxy)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}-L-leucinamide, indicating its potential as an antiviral agent.
This work has been made possible thanks to the grant from the Research Vice-Rectorate of the Universidad Nacional de Ingeniería(UNI)-Perú, the support of my supervisor Dr. Ana Cecilia Valderrama Negrón, my co-advisor Dr. Jesús Alvarado. I would also like to express my gratitude to Dr. William Tiznado, Dr. Osvaldo Yañez, Manuel I. Osorio, Diego Inostroza, Luis Leyva-Parra, and Lina Ruíz for their collaboration and the incredible work they contributed during the research stay I carried out at the Universidad Andrés Bello (UNAB)-Chile.
You can find the full manuscript at the link below!
https://lnkd.in/gVyK4WAE
Wishing everyone a lovely week.
#computationalchemistry #chemistry #protein #molecular biology