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Abstract
Considering the current increase of antibiotic resistance, as alternatives to try the alkaloids from D. triflorum as antimicrobial compounds by molecular docking studies. The bacterial proteins were downloaded from Protein Data Bank with PDB id: 1UAG, 2X5O, 3UDI and 3TYE. The 2D structures of the ligands were drawn using Chemdraw 8.0. Docking was carried out using the softwares Pyrex, Chimarh, and Discovery. Among all the compounds indole-3-acetic acid and hypaphorine showed very good scores with the proteins 1UAG, 2X5O, 3UDI and 3TYE bacterial proteins. The proteins are involved in the cell wall synthesis, protein and nucleic acid synthesis. This shows that the antibacterial activity of the compounds of D. triflorum may be due to the inhibition of cell wall synthesis as well as protein and nucleic acid synthesis of the bacteria.
Key words Desmodium triflorum; Leguminosae; docking; bacterial proteins.
INTRODUCTION
Desmodium triflorum (L.) DC (Fabaceae/Leguminosae) a medicinal plant is a very small terrestrial, annual, prostrate herb, found in tropical countries including India, Srilanka, Philippines and Taiwan. The leaves are used in diarrhea, convulsions and as a galactagogue [1]. The fresh juice of the plant is also recommended for use in dysentery and as a laxative [2]. Dried powder of whole plant was taken on empty stomach is useful in curing bone fracture [3]. Desmodium triflorum contains chemical constituents Ursolic acid, Vitexin, Genistin, Fucosterol and rare diholosylflavane, 2-Glucosylvitexin. Leaves contains alkaloids like Phenethylamine(major alkaloid), Indole-3- acetic acid, Tyrumine, Trigonelline, Hypaphorine and Choline. Root contains Hypaphorine (major alkaloid), N, NDimethyl tryptophan betaine and Choline [8]. It was reported for its antibacterial activity also. The inhibition of cell wall synthesis, inhibition of protein synthesis, inhibition of nucleic acids synthesis and...