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IDENTIFICATION OF SELECTED BIOACTIVE COMPOUNDS FROM CEDRUS DEODARA AS INHIBITORS AGAINST SARS-COV-2 MAIN PROTEASE: A PHARMACOINFORMATICS STUDY
by Dr. Amira, 19 Jan 2023

Background: The outbreak of Covid-19 (Corona Virus Disease 2019) in the year 2019 caused by SARS-CoV-2 has been recognized as global pandemic. Since there is no specific antiviral drug which is proven effective for treatment of Covid-19, there is an urgent need for the identification of new therapy. Targeting corona virus, Main protease (Mpro) has found to be effective and potential treatment against SARS-CoV-2 by inhibiting viral poly peptide cleavage and entry into host cell respectively. Objective: Cedrus deodara (Pinaceae) was used in the treatment of multiple human afflictions. Literature work demonstrated that Cedrus deodara has activity against covid-19. Taking these points into consideration an attempt was made to provide evidence of interaction of bioactive compounds of Cedrus deodara with SARS-CoV-2 and spike protein. Methodology: In the present study, bioactive compounds present in Cedrus deodara was acquired from Indian Medicinal Plants, Phytochemistry and Therapeutics (IMPPAT). Total 49 compounds has obeyed Lipinki’s rule carried by using swissadme software indicating that these compounds are safe. From RCSB PDB (Protein Data Bank) we retrieved atomic coordinates of Covid-19 main protease (PDB ID: 7BUY). Results: Among all the bioactive compounds quercetin, dihydrodehydrodiconiferyl alcohol and cedeodarin exhibited better docking score of -7.2, -7.2, -7.2 with 7BUY compared to favipiravir -4.9. Conclusion: Further MD simulations suggest that the complexes are stable and can be recognized as effective insilico inhibitors of covid-19 main protease and spike proteins.

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