In-silico anti–microbial, anti-inflammatory and hypoglycemic evaluation of active phytoconstituents of the plant: Leucas aspera (Willd.)

Abstract

Abstract Leucas aspera (willd.) (Labiatae family) is a dietary herb with a wide variety of biological activities, including antimicrobial activity. In this study, we used in-silico docking to see how well bioactive phytoconstituents from L. aspera might operate against an inflammatory-triggering protein. Three phytoconstituents were selected from a list of thirty based on their ability to satisfy the Lipinski rule of five. Molsoft L.L.C. databases were used to forecast the drug-likeness score and adverse effects for the chosen compounds. SwissADME was used to make predictions about the pharmacokinetics and toxicological characteristics of the selected phytoconstituents. Docking studies were carried out using the PyRx to predict the binding affinity of the selected phytoconstituents with the protein from the protein data bank. Among the drugs tested, Leucasperol A had the highest drug-likeness score (-0.11) and Amyl propionate had the lowest (-1.24). In molecular docking investigations, the ligands were found to bind to the active site of the target protein with minimal binding energy values. In terms of binding affinities with the target proteins (4DX5 and 5V5Z), Leucasperol A had the highest (-8.8 kcal/mol & -8.6 kcal/mol) and Amyl propionate had the lowest (-4.5 kcal/mol & -4.5 kcal/mol). In terms of binding affinities with the target proteins (6LW5 and 1ILR), Leucasperol A had the highest (-8.7 kcal/mol & -7.5 kcal/mol) and Amyl propionate had the lowest (-5.2 kcal/mol & -4.1 kcal/mol). In terms of binding affinities with the target proteins (3BJM and 6LN2), Leucasperol A had the highest (-8.3 kcal/mol & -8.4 kcal/mol) and Amyl propionate had the lowest (-4.3 kcal/mol & -4.5 kcal/mol). Our results suggested that the phytochemicals we examined in L. aspera might have anti-microbial, anti-inflammatory & hypoglycaemic properties, suggesting that this plant might be useful as a treatment option.