@misc{10481/97820,
year = {2024},
month = {10},
url = {https://hdl.handle.net/10481/97820},
abstract = {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) to infiltrate host cells and has been linked to several cancers, particularly prostate cancer.
To investigate COVID-19 potential therapies, a series of Casiopeina-like copper complexes containing
1,10-Phenanthroline and amino acids were investigated as TMPRSS2 inhibitors. The molecular structures
of twelve Phenanthroline copper complexes were calculated, and their global reactivity indices
were analyzed using DFT and conceptual DFT methods. Three molecular docking algorithms were
employed to identify the most effective inhibitors by examining their interactions with amino acid
residues in the target protein’s catalytic activity triad (Asp345, His296, and Ser441). All complexes
are docked above the catalytic site, blocking the interaction with substrates. The Phenanthroline
complexes showed better interactions than the Bipyridine complexes, likely due to increased hydrophobic
contacts. Analogs’ cationic nature and amino acids’ basic side chains bring them near the
active site by interacting with Asp435. The top complexes in this study contain Ornithine, Lysine,
and Arginine, making them promising alternatives for researching new drugs for COVID-19 and
cancers like prostate cancer.},
organization = {Research 100108444-VIEP, 100256733-VIEP, and
100233622-VIEP},
organization = {PRODEP Academic Group BUAP-CA-263 (SEP, Mexico)},
organization = {Ministerio de
Universidades and Next-Generation Funds for the Margarita Salas contract 401 (Spain)},
organization = {Grant from CNPq (Brazil) (309029/2018-0)},
publisher = {MDPI},
keywords = {COVID-19},
keywords = {molecular docking},
keywords = {TPMRSS2},
title = {Comparative Study of Docking Tools for Evaluation of Potential Copper Metallodrugs and Their Interaction with TMPRSS2},
doi = {10.3390/inorganics12110282},
author = {Vázquez Rodríguez, Sergio and Ramírez Contreras, Diego and Noriega, Lisset and García García, Amalia and Sánchez-Gaytán, Brenda L. and Meléndez, Francisco J. and Filgueira de Azevedo, Walter Jr and Castro, María Eugenia and González-Vergara, Enrique},
}