Herbal medicine (Curcuma longa) inspired volatile compounds as potential inhalants against SARS-CoV-2: An in-silico strategy and modeling study

Abstract

Abstract From the metabolite ecology (KNapSAcK) and herbs medicinal plants, phytochemistry, and therapeutics (IMPPAT) databases, the phytoconstituents from the herbal natural inhalant (turmeric) were taken. More samples of the phytoconstituents that adhere to drug likeness limits were obtained for in-silico research. To identify SARS-CoV-2 inhibitors, the Drug Likeness and ADMET experiments were used to screen volatile molecules from natural medicinal inhalants. The seven chemicals that make up turmeric all adhere to the ADMET restrictions and interact well with the Covid-19 proteins. Two active molecules are predicted by molecular docking studies to have strong binding affinity with the Sars-CoV-2 proteins (6LU7 and 6M0J). Based on this study 2 phytochemicals from turmeric, they have good binding affinity. DFT computing is applied to elucidate the molecular characteristics, and the molecular electrostatic potential (MEP) is generated to analyses the distribution of charges. These substances could be further subjected to in-vitro studies to evaluate their efficacy against Covid-19.