Derivation, Functionalization of (S)-Goniothalamin from Goniothalamus wightii and Their Derivative Targets SARS-CoV-2 MPro, SPro, and RdRp: A Pharmacological Perspective.
Molecules
; 27(20)2022 Oct 17.
Article
en En
| MEDLINE
| ID: mdl-36296552
ABSTRACT
The tracing of an alternative drug, Phytochemicals is a promising approach to the viral threats that have emerged over the past two years. Across the world, herbal medicine is a better solution against anti-viral diseases during pandemic periods. Goniothalamus wightii is an herbal plant, which has diverse bioactive compounds with anticancer, antioxidant, and anti-viral properties. The aim of the study was to isolate the compound by chromatography studies and functionalization by FT-IR, LC-MS, and NMR (C-NMR, H-NMR). As a result, the current work focuses on whether (S)-Goniathalamin and its analogue could act as natural anti-viral molecules for multiple target proteins viz., MPro, RdRp, and SPro, which are required for SARS-CoV-2 infection. Overall, 954 compounds were examined and the molecular-docking studies were performed on the maestro platform of Schrodinger software. Molecular-dynamics simulation studies were performed on two complex major compounds to confirm their affinity across 150 simulations. This research suggests that plant-based drugs have high levels of antiviral properties against coronavirus. However, more research is needed to verify its antiviral properties.
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Texto completo:
1
Bases de datos:
MEDLINE
Asunto principal:
Goniothalamus
/
Tratamiento Farmacológico de COVID-19
Idioma:
En
Revista:
Molecules
Año:
2022
Tipo del documento:
Article
País de afiliación:
India