De Novo In-silico Pharmacological Analysis of Herbal Phytoconstituents for COVID-19 Treatment

Abstract

Objective: The focus is to screen the phytoconstituents of various Indian medicinal plants using virtual screening tools against various targets of COVID-19 to develop potential compound for its treatment. Methods: The phytoconstituents of many herbal plants were screened based on literature review and then subjected to drug likeness property along with its bioactivity score. Docking of screened compounds with the targets of CoV being available default in the COVID-19 Docking Server tool based on Schrodinger maestro was demonstrated. Further, the docking was analysed using PyRx and AutoDock 4.2. The phytoconstituents were then taken for ADME estimation by ADME/T tool and SwissADME tool. The toxicity was predicted utilising TEST software. Results: Out of all, eleven phytoconstituents exhibited significant molecular properties and bioactivity score. After docking all compounds using various tools, their top binding scores were tabulated. It shows that the phytoconstituents Amritoside D and Tinocordifolin effectively produces significant action against COVID-19 when compared with the standard drugs currently been used. i.e., Favipiravir and Chloroquine. Further, it exhibited better absorption and distribution parameters for Pharmacokinetics of the drug. Hence, the toxicity estimation was also predicted focusing mainly on Oral Rat LD50 values. Conclusion: From all these results, it suggests that the compounds Amritoside D and Tinocordifolin produce significant results against COVID-19. Hence, further in-vitro and clinical studies have to be performed to develop drug for CoV treatment in a speedy way.