Comparative Study of Docking Tools for Evaluation of Potential Copper Metallodrugs and Their Interaction with TMPRSS2 DOI Creative Commons

Sergio Vázquez-Rodríguez,

Diego Ramírez-Contreras, Lisset Noriega

и другие.

Inorganics, Год журнала: 2024, Номер 12(11), С. 282 - 282

Опубликована: Окт. 30, 2024

COVID-19 has caused over seven million deaths globally due to its high transmission rate. The virus responsible for the disease requires a transmembrane protease serine type II (TMPRSS2-7MEQ) infiltrate host cells and been linked several cancers, particularly prostate cancer. To investigate potential therapies, series of Casiopeina-like copper complexes containing 1,10-Phenanthroline amino acids were investigated as TMPRSS2 inhibitors. molecular structures twelve Phenanthroline calculated, their global reactivity indices analyzed using DFT conceptual methods. Three docking algorithms employed identify most effective inhibitors by examining interactions with acid residues in target protein’s catalytic activity triad (Asp345, His296, Ser441). All are docked above site, blocking interaction substrates. showed better than Bipyridine complexes, likely increased hydrophobic contacts. Analogs’ cationic nature acids’ basic side chains bring them near active site interacting Asp435. top this study contain Ornithine, Lysine, Arginine, making promising alternatives researching new drugs cancers like

Язык: Английский

Metformin in Antiviral Therapy: Evidence and Perspectives DOI Creative Commons
Iryna Halabitska, Pavlo Petakh, Oleh Lushchak

и другие.

Viruses, Год журнала: 2024, Номер 16(12), С. 1938 - 1938

Опубликована: Дек. 18, 2024

Metformin, a widely used antidiabetic medication, has emerged as promising broad-spectrum antiviral agent due to its ability modulate cellular pathways essential for viral replication. By activating AMPK, metformin depletes energy reserves that viruses rely on, effectively limiting the replication of pathogens such influenza, HIV, SARS-CoV-2, HBV, and HCV. Its role in inhibiting mTOR pathway, crucial protein synthesis reactivation, is particularly significant managing infections caused by CMV, EBV. Furthermore, reduces oxidative stress reactive oxygen species (ROS), which are critical replicating arboviruses Zika dengue. The drug also regulates immune responses, differentiation, inflammation, disrupting life cycle HPV potentially other viruses. These diverse mechanisms suppress replication, enhance system functionality, contribute better clinical outcomes. This multifaceted approach highlights metformin’s potential an adjunctive therapy treating wide range infections.

Язык: Английский

Процитировано

1

Comparative Study of Docking Tools for Evaluation of Potential Copper Metallodrugs and Their Interaction with TMPRSS2 DOI Creative Commons

Sergio Vázquez-Rodríguez,

Diego Ramírez-Contreras, Lisset Noriega

и другие.

Inorganics, Год журнала: 2024, Номер 12(11), С. 282 - 282

Опубликована: Окт. 30, 2024

COVID-19 has caused over seven million deaths globally due to its high transmission rate. The virus responsible for the disease requires a transmembrane protease serine type II (TMPRSS2-7MEQ) infiltrate host cells and been linked several cancers, particularly prostate cancer. To investigate potential therapies, series of Casiopeina-like copper complexes containing 1,10-Phenanthroline amino acids were investigated as TMPRSS2 inhibitors. molecular structures twelve Phenanthroline calculated, their global reactivity indices analyzed using DFT conceptual methods. Three docking algorithms employed identify most effective inhibitors by examining interactions with acid residues in target protein’s catalytic activity triad (Asp345, His296, Ser441). All are docked above site, blocking interaction substrates. showed better than Bipyridine complexes, likely increased hydrophobic contacts. Analogs’ cationic nature acids’ basic side chains bring them near active site interacting Asp435. top this study contain Ornithine, Lysine, Arginine, making promising alternatives researching new drugs cancers like

Язык: Английский

Процитировано

0