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Medicinas Complementárias
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1.
J Biomol Struct Dyn ; 41(9): 3926-3942, 2023 06.
Artículo en Inglés | MEDLINE | ID: mdl-35412437

RESUMEN

The current global epidemic of the novel coronavirus (SARS-CoV-2) has been labeled a global public health emergency since it is causing substantial morbidity and mortality on daily basis. We need to identify an effective medication against SARS-CoV-2 because of its fast dissemination and re-emergence. This research is being carried out as part of a larger strategy to identify the most promising therapeutic targets using protein-protein interactions analysis. Mpro has been identified as one of the most important therapeutic targets. In this study, we did in-silico investigations to identify the target and further molecular docking, ADME, and toxicity prediction were done to assess the potential phyto-active antiviral compounds from Justicia adhatoda as powerful inhibitors of the Mpro of SARS-COV-2. We also investigated the capacity of these molecules to create stable interactions with the Mpro using 100 ns molecular dynamics simulation. The highest scoring compounds (taraxerol, friedelanol, anisotine, and adhatodine) were also found to exhibit excellent solubility and pharmacodynamic characteristics. We employed MMPBSA simulations to assess the stability of docked molecules in the Mpro binding site, revealing that the above compounds form the most stable complex with the Mpro. Network-based Pharmacology suggested that the selected compounds have various modes of action against SARS-CoV-2 that include immunoreaction enrichment, inflammatory reaction suppression, and more. These findings point to a promising class of drugs that should be investigated further in biochemical and cell-based studies to see their effectiveness against nCOVID-19.Communicated by Ramaswamy H. Sarma.


Asunto(s)
COVID-19 , Género Justicia , SARS-CoV-2 , Simulación del Acoplamiento Molecular , Simulación de Dinámica Molecular , Hojas de la Planta , Inhibidores de Proteasas
2.
Anticancer Agents Med Chem ; 22(14): 2577-2585, 2022.
Artículo en Inglés | MEDLINE | ID: mdl-35209821

RESUMEN

BACKGROUND: Laccifer lacca (Kerr) produces a mixture of polyhydroxy anthraquinones (laccaic acid) known as lac dye. Literature suggests that these laccaic acids have a structural resemblance with the anticancer drug Adriamycin (ADR). Hence, they may possess potential anticancer activity. METHODS: This study was designed to explore the in vitro anticancer activity of the three fractions of lac dye, i.e., chloroform (C), methanol (M), and water (W) fractions, and isolation of constituents from bioactive fraction. RESULTS: SRB (Sulforhodamine B) assay method was employed to evaluate the inhibitory action of all three fractions. However, only methanolic showed promising inhibitory action with GI50 <10; this runs in parallel with Adriamycin inhibition (GI50 <10). Two active constituents of the methanolic extract were isolated using column chromatography and were characterized using UV (UV visible spectrophotometer), IR (Infrared spectroscopy), NMR (nuclear magnetic resonance), and mass spectrometry methods. The final structure of the isolated constituents (laccaic acid D and laccaic acid B) was confirmed by 13C and 2D NMR data. CONCLUSION: Conclusively, only the methanol fraction (M) showed promising anticancer activity against in vitro MDAMB- 231 and SiHa cell lines compared to the standard adriamycin.


Asunto(s)
Compuestos Azo , Metanol , Línea Celular , Doxorrubicina/farmacología , Humanos , Extractos Vegetales/farmacología
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