In-Silico Molecular Docking of Dichloloroflavan From Zingier Officinale and Allicin From Allium Sativum Against Mpro a Drug Target of Sars Cov-2

Abstract

From decades, viral diseases including emerging and chronic viral infections are increasing worldwide health concern. Corona virus, SARS COV-2, is a new strain identified in 2019 caused Covid-19, in Wuhan, China has caused more than 5,304,772 infections and ~342,029 deaths worldwide over 203 countries, and the numbers are increasing exponentially from time to time. Since no specific treatment and diagnosis are available for COVID-19, discovery of new antiviral agents have become the most urgent need than in past, especially from natural sources. Hence, our present study is aimed to investigate bioactive molecules from Zingiber officinale (ginger) and Allium sativum (garlic) as potential SARS COV-2 main protease inhibitors, using a molecular docking by Auto dock 4.2, with the Lamarckian Genetic Algorithm, to analyze the probability of docking. SARS COV-2 main protease was docked with five selected compounds (zingerone, gingerol, paradol, dichloro flavin (ginger), and allicin (garlic), and were analyzed by Auto dock 4.2, PyMol version 1.7.4.5. Chloroquine and hydroxy chloroquine were used as standards for comparison. The binding energies obtained from the docking of Covid-19 main protease with biological ligand; zingerone, gingerol, paradol, dichloro flavin, and allicin were -5.31, -4.73, -5.51, -6.05, -3.74 kcal/mol, while, standard drugs such as hydroxy chloroquine and chloroquine possess binding energies of -4.88 and -5.25 kcal/mol respectively. It indicates that, zingerone, paradol and dichloloroflavan show more binding energy than chloroquine and hydroxy chloroquine, whereas, gingerol and allicin exhibited lesser binding energy. Comparing these five molecules, dichloroflavan and paradol from ginger shows highest affinity and binding sites for target protein.