Determination of the bioactive composition of gundelia tenuisecta etanol extract with covid-19 spike ACE2 binding inhibition potential and in silico molecular docking and adme properties

Plants have been used throughout human history for the treatment and prevention of diseases. Due to the low side effects and low cost of plant-based drugs, the anti-COVID effects of natural agents are being investigated in many laboratories around the world. In the present study, the anti COVID-19 effect of Gundelia tenuisecta (Boiss.) Freyn & Sint. was investigated in vitro and in silico. In vitro studies were performed spectrophotometrically using commercial kits. Plant content was determined by HPLC-DAD analysis. ADME properties of the detected components were performed using SwissADME web tool, while molecular docking studies were performed with CB-DOCK-2 web tool. The data obtained showed that G. tenuisecta plant realized 19.23% COVID-19 Spike ACE2 binding inhibition at 0.01 µl concentration. In addition, resveratrol, quercetin and chrysin, the compounds detected in the plant content, complied with all drug filters. Chlorogenic acid, p-coumaric acid, salicylic acid and t-cinnamic acid showed no inhibition effect against cytochrome p450 isoenzymes. All molecules crossed the blood brain barrier except chlorogenic acid and quercetin. Molecular docking studies revealed that chlorogenic acid had the highest binding energy (∆G= -8.3 kcal/mol). In conclusion, the results of in vitro and in silico analysis of G. tenuisecta showed that this plant can be used against COVID-19.