Combined inâ
vitro/in silico approaches, molecular dynamics simulations and safety assessment of the multifunctional properties of thymol and carvacrol: A comparative insight.
Chem Biodivers
; 21(2): e202301575, 2024 Feb.
Article
em En
| MEDLINE
| ID: mdl-38116885
ABSTRACT
Bioactive compounds derived from medicinal plants have acquired immense attentiveness in drug discovery and development. The present study investigated inâ
vitro and predicted in silico the antibacterial, antifungal, and antiviral properties of thymol and carvacrol, and assessed their safety. The performed microbiological assays against Pseudomonas aeruginosa, Escherichia coli, Salmonella enterica Typhimurium revealed that the minimal inhibitory concentration values ranged from (0.078 to 0.312â
mg/mL) and the minimal fungicidal concentration against Candida albicans was 0.625â
mg/mL. Molecular docking simulations, stipulated that these compounds could inhibit bacterial replication and transcription functions by targeting DNA and RNA polymerases receptors with docking scores varying between (-5.1 to -6.9â
kcal/mol). Studied hydroxylated monoterpenes could hinder C. albicans growth by impeding lanosterol 14α-demethylase enzyme and showed a (ΔG=-6.2 and -6.3â
kcal/mol). Computational studies revealed that thymol and carvacrol could target the SARS-Cov-2 spike protein of the Omicron variant RBD domain. Molecular dynamics simulations disclosed that these compounds have a stable dynamic behavior over 100â
ns as compared to remdesivir. Chemo-computational toxicity prediction using Protoxâ
II webserver indicated that thymol and carvacrol could be safely and effectively used as drug candidates to tackle bacterial, fungal, and viral infections as compared to chemical medication.
Palavras-chave
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Timol
/
Simulação de Dinâmica Molecular
/
Glicoproteína da Espícula de Coronavírus
/
Cimenos
Limite:
Humans
Idioma:
En
Ano de publicação:
2024
Tipo de documento:
Article