In silico studies on efficacy of various antibacterial drugs against bovine endometritis
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Date
2021-09
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G.B. Pant University of Agriculture and Technology, Pantnagar - 263145 (Uttarakhand)
Abstract
The present study was conducted with the objective to find effective drug against bacterial bovine endometritis using Molecular docking. The antibacterial property of selected plants (already studied in vivo and new) was studied its comparison with conventional antibiotics was done. The plants selected for study were Tulsi, Garlic, Aloe vera and Kalmegh, among them Tulsi and Garlic were previously studied in vivo and in vitro for treating bovine endometritis and Aloe vera and Kalmegh were selected on the basis of its potent antibacterial activity. The phytochemicals of Tulsi were thymol, eugenol, linalool, carvacrol, apigenin and caryophyllene. Phytochemicals of Garlic were allicin, ajoene, diallyldisulphide and diallyltrisulphide. Phytochemicals of Aloe vera were aloe-emodin, anthracene, campesterol, lupeol and sitosterol β. Phytochemicals of Kalmegh were andrographolide, 14-deoxyandrographolide, neoandrographolide and 3-O-β-D-Glucopyranosyl-14,19-Dideoxyandrographolide. Selection of bacteria (S. aureus and E. coli) for the present study was done on the basis of most predominantly found bacteria causing bovine endometritis as observed in previous studies. From S. aureus Gyrase B, DNA ligase, dehydrosqualene synthase and FtsA protein and from E. coli DNA gyrase, FtsZ and ZapD protein were selected. The selected bacterial proteins
were docked against phytochemicals of plants. To conduct molecular docking the 3-D structure of receptors and ligands is needed. The structures of receptor or bacterial proteins were obtained from Protein Data Bank in PDB format. The 3-D structures of ligand were retrieved from PubChem and ChemSpider databases in SDF and Jsmol format respectively. Based on molecular docking it was concluded that, Aloe vera showed highest binding affinity followed by Kalmegh, Tulsi and Garlic i.e., -8.05, -7.55, -6.40 and -3.89 Kcal/mol respectively. When the antibacterial property of plants and antibiotics were compared it was concluded that the Aloe vera and Kalmegh showed higher binding affinity as compared to gentamicin (-6.95 Kcal/mol) and enrofloxacin (-6.97 Kcal/mol) against pathogenic proteins of Staphylococcus aureus and E. coli. On comparing binding energy obtained by each phytochemical of each plant it was observed that Apigenin of Tulsi, Ajoene of Garlic, Lupeol of Aloe vera and 3-O-β-D-Glucopyranosyl-14,19- Dideoxyandrographolide of Kalmegh showed the better efficacy as they had minimum binding energy against all / maximum bacterial proteins as compared to other phytochemicals of the respective plant. Thus, the combination therapy of Aloe vera, Tulsi and Kalmegh or the specific most efficient phytochemicals (Apigenin, Lupeol, sitosterol β, Anthracene, Neoandrographolide and 3-O-β-DGlucopyranosyl-14, 19-Dideoxyandrographolide) combination may be used for further in vivo or in vitro trials in a direction of effective drug discovery against bacterial bovine endometritis.