Publication

Abstract : Background: Indian traditional medicinal plants are known for their great potential in tackling viral diseases. Previously, we reported a systematic review approach of seven plausible traditional Indian medicinal plants against SARS CoV 2. Methods: Molecular docking was conducted with Biovia Discovery Studio. Three binding domains for Spike glycoprotein (PDB IDs: 6LZG, 6M17, 6M0J) and one binding domain of RdRp (PDB ID: 7BTF) were used. Among 100 phytoconstituents listed from seven plants by IMPPAT Database used for virtual screening, the best six compounds were again filtered using Swiss ADME prediction and Lipinski's rule. Additionally, a Pseudovirion assay was performed to study the interaction of SARS CoV 2 S1-protein with the ACE 2 receptor for further confirming the effect. Results: Chebulagic acid (52.06 Kcal/mol) and Kaempferol (48.84 Kcal/mol) showed an increased interaction energy compared to Umifenovir (33.68 Kcal/mol) for the 6LZG binding domain of Spike glycoprotein. Epicatechin gallate (36.95 Kcal/mol) and Arachidic acid (26.09 Kcal/mol) showed equally comparable interaction energy compared to Umifenovir (38.20 Kcal/mol) for 6M17 binding domain of Spike glycoprotein. Trihydroxychalcone (35.23 Kcal/mol) and Kaempferol (36.96 Kcal/mol) showed equally comparable interaction energy with Umifenovir (36.60 Kcal/mol) for 6M0J binding domain of Spike glycoprotein. On analyzing the phytoconstituents against RdRp binding domain, DL-Arginine (41.78 Kcal/mol) showed comparable results with the positive control Remdesivir (47.61 Kcal/mol). ADME analysis performed using Swiss ADME revealed that Kaempferol and DL Arginine show drug-like properties with appropriate pharmacokinetic parameters. Further in vitro analysis of Kaempferol by Pseudo virion assay confirmed an acceptable decrease of the lentiviral particles on transfected HEK293T-hACE2 cells.