Search for Non-Protein Protease Inhibitors Constituted with an Indole and Acetylene Core

Autor: Sandra L. Castañón-Alonso, Edith Castañón Alonso, Ernesto Calderón-Jaimes, Marco A Almaraz-Girón, Armando Domínguez-Ortiz, Alejandro Islas-Jácome, Adrián Sánchez Carrillo, Erik Díaz-Cervantes
Jazyk: angličtina
Rok vydání: 2021
Předmět:
Models
Molecular

Indoles
synthesis
medicine.medical_treatment
Pharmaceutical Science
Organic chemistry
studies in silico
01 natural sciences
Analytical Chemistry
SARS-CoV-2-Mpro
QD241-441
Drug Discovery
Coronavirus 3C Proteases
indole derivatives
chemistry.chemical_classification
0303 health sciences
biology
Chemistry
Acetylene
KLK5
Molecular Docking Simulation
Chemistry (miscellaneous)
Molecular Medicine
Kallikreins
Hydrophobic and Hydrophilic Interactions
Proteases
Stereochemistry
Antineoplastic Agents
Antiviral Agents
Article
03 medical and health sciences
medicine
Humans
Protease Inhibitors
Physical and Theoretical Chemistry
030304 developmental biology
Indole test
Serine protease
Protease
010405 organic chemistry
SARS-CoV-2
KLK5 protease
inhibitor of proteases
Hydrogen Bonding
docking studies
Kallikrein
0104 chemical sciences
COVID-19 Drug Treatment
Enzyme
Docking (molecular)
biology.protein
Zdroj: Molecules
Volume 26
Issue 13
Molecules, Vol 26, Iss 3817, p 3817 (2021)
ISSN: 1420-3049
DOI: 10.3390/molecules26133817
Popis: A possible inhibitor of proteases, which contains an indole core and an aromatic polar acetylene, was designed and synthesized. This indole derivative has a molecular architecture kindred to biologically relevant species and was obtained through five synthetic steps with an overall yield of 37% from the 2,2′-(phenylazanediyl)di(ethan-1-ol). The indole derivative was evaluated through docking assays using the main protease (SARS-CoV-2-Mpro) as a molecular target, which plays a key role in the replication process of this virus. Additionally, the indole derivative was evaluated as an inhibitor of the enzyme kallikrein 5 (KLK5), which is a serine protease that can be considered as an anticancer drug target.
Databáze: OpenAIRE
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