Controlling Multidrug-Resistant (MDR) Infections Using Leucas aspera: In Silico Identification of Phytocompounds Inhibiting DNA Gyrase and Tyrosyl-tRNA Synthetase

The on-going issue of multidrug resistance (MDR) among bacterial pathogens worldwide has got further worsened during the pandemic COVID-19. The drug-resistant mechanisms evolved by pathogens have disabled the functions of most antibiotics, and the bacteria use several mechanisms in overcoming the effect of antibiotics. MDR infections are so severe that they cause longer morbidity and, left untreated, may lead to the death of the infected. This scenario brings about the necessity for the development of novel antimicrobial drugs from various sources. Since time unknown, different plants and plant materials have been used for the treatment of many of the dreaded infections. Therefore, the present study focuses on the identification of phytochemical compounds present in Leucas aspera that inhibit the antibacterial targets responsible for replication. Phytocompounds present in Leucas aspera were identified using KNApSAck database. The compounds were docked against DNA gyrase subunit B and tyrosyl-tRNA synthetase. The compounds showing higher binding energies were subjected to protein-ligand interactions and Druglikeness analysis. From the analysis, five compounds showed binding energies (>-8 Kcal/mol) higher than other compounds. All the compounds showed interaction on binding sites of the target proteins. Among them, four compounds satisfied druglikeness properties. Thus, the compounds Chrysoeriol, Apigenin, Acacetin and (-)-Chicanine were identified as possible agents that could be developed as novel antibacterial drugs to treat MDR infections.