The Inhibitory Potency of Major Teucrium polium Active Ingredients for the Main Protease (Mpro) of COVID-19

Abstract

The GC/MS and docking method were used to investigate the active coronaviral protein, the Main Protease (Mpro). This coronaviral protein was tested using Autodock with phytocompounds isolated from methanol extract made from T. polium leaves. According to the GC/MS results, the leaves extract shows 8 major natural Phytochemical compounds (Hydroxytetradecanoic acid (-5.40 kcal/mol, 110.65 μM), 3-Dodecenedioic acid (-5.38 kcal/mol, 380.36 μM), D-Glucuronic (-5.20 kcal/mol, 153.64 μM), 3-Hydroxysebacic acid (-5.12 kcal/mol, 175.66 μM), Dodecen-3-ol (-4.92 kcal/mol, 247.68 μM)). As HIV-inhibitors, these phytoconstituents demonstrated good pharmaco-kinetics (ADMET) and drug-like characteristics (Remdesivir (-4.59 kcal/mol, 431.87 μM), Chloroquine (-4.68 kcal/mol, 373.83 μM), and Hydroxychloroquine (-4.22 kcal/mol, 812.81 μM)). Because they cannot cross BBB (the blood-brain barrier), the examined molecules are believed to have a strong safety profile, great absorption through the gastrointestinal system, and low central side effects. The pharmacological potentials of these lead drugs have been identified and categorized based on their LBE (lowest binding energy) and Ki (inhibition constant). The affinity of examined compounds for Main Protease (Mpro), coronaviral protein, were investigated in order to determine their use inside the active pocket of the receptor, 3CLpro. The major compounds showed greater affinity to 3CLpro than the supporting control drugs. Furthermore, the binding of all lead compounds with all the amino acids of 3CLpro are evaluated, 3-Hydroxytetradecanoic acid is the highest LBE value and lowest Ki value when compared to the approved medication as well as all other compounds under examination. These compounds could be proven as potential corona viral inhibitors. Such computational findings require additional in vitro and in vivo research.