In-silico Studies of Phytochemicals of Ashwagandha, Harsingar, Meethi neem and Tulsi Against Covid-19
DOI:
https://doi.org/10.29356/jmcs.v66i2.1643Keywords:
COVID-19, SARS-CoV-2, Indian herbal plants, phytochemical compounds, docking, ADMET analysisAbstract
Abstract. The ongoing coronavirus disease 2019 (COVID-19) has become a global pandemic and risk to the healthcare system of almost every nation around the world. The endocytic pathway has been considered as a key factor in viral infection. In the case of CoVs, several investigations have shown that these viruses mainly follow the clathrin-mediated endocytic pathway. As a result, inhibiting the clathrin-mediated endocytic pathway might be a useful therapeutic approach. In this study, bioactive components of Harsingar, Meethi neem, Tulsi and Ashwagandha extract was analyzed by HR-LCMS and among them 55 phytochemical compounds were selected based on antiviral and steroidal properties. 55 phytochemical compounds of four Indian herbal plants were used to analyze their binding with clathrin protein associated with COVID -19. Based on the molecular docking as well as ADMET analysis, Ashwagandha, Harsingar, Meethi neem and Tulsi were identified as potential herbal medicine candidates. We have found that the inhibition potentials of the Ashwagandha, Harsingar, Meethi neem and Tulsi are very promising with no side effects.
Resumen. La enfermedad provocada por el coronavirus 2019 (COVID-19) se ha convertido en una pandemia global y pone en riesgo a los sistemas de salud de casi cualquier nación en el mundo. Se ha considerado que la ruta endocítica es un factor clave en la infección viral. En el caso de CoVs, varias investigaciones han mostrado que estos virus siguen la ruta endocítica mediada por la clatrina. Como resultado, inhibir la ruta endocítica mediada por la clatrina puede ser una propuesta terapéutica útil. En este estudio, se analizaron extractos de componentes bioactivos de Harsingar, Meethi neem, Tulsi y Ashwagandha por HR-LCMS y entre ellos se seleccionaron 55 compuestos fitoquímicos basados en sus propiedades antivirales y esteroidales. Estos 55 compuestos obtenidos de 4 plantas herbáceas se utilizaron para analizar su interacción con la proteína clatrina asociada al COVID-19. Basados en el acoplamiento molecular así como en el análisis ADMET, se determinó que Harsingar, Meethi neem, Tulsi y Ashwagandha son candidatos potenciales de medicinas herbáceas. Hemos encontrado que los potenciales de inhibición de Harsingar, Meethi neem, Tulsi y Ashwagandha son muy promisorios y no muestran efectos colaterales.
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