Bioinformatics evaluation of the compounds effect of medicinal plants Hyssopus officinalis L., Tragopogon graminifolius and Avicennia marina L. on the inhibition of effective proteins against antibiotic resistance in Acinetobacter baumannii

Acinetobacter baumannii is an important bacterium in causing nosocomial infections that has multidrug resistance. Several factors are involved in the resistance of these bacteria to drugs, the most important of which are the proteins OXA-24 beta-lactamase, OXA-23 beta-lactamase and OUTER MEMBRANE PROTEIN A (OMPA). In this regard, the aim of this study was to investigate the inhibitory effect of plant compounds in Salsify, Hyssop and Mangrove on these Acinetobacterproteins in silico.  

In this study, first the structure of plant compounds and proteins were obtained from PubChem and PDB databases, respectively. Then the physicochemical properties and mutagenic potential of plant compounds were predicted by Swiss ADME server and Toxtree-v2.6.13 software, respectively. ViewerLite, Chimera 1.14, Discovery Studio, AutoDockTools-1.5.6 and AutoDock Vina environments were used for molecular docking and interaction between plant compounds and proteins. The results were analyzed using three programs including  AutoDockTools, Visualizer DS and Ligplot.  

According to mutagenicity potential and inhibition cytochromes results, compounds related to H. officinalis had higher mutagenic potential and cytotoxicity than the other two plants. In addition, the results showed that A. marina compounds have higher digestive absorption compared to other compounds. A comparative study of the interactions showed that the compounds of H. officinalis and A. marina have stronger interactions with the studied proteins. In addition, it was found that the strongest interactions occurred between plant compounds and 1BXW protein. On the other hand, T. graminifolius compounds were found to have weaker interactions with the evaluated proteins.  

Based on docking results, among all compounds evaluated in all three proteins 1BXW, 3G4P and 4 K0X, the best docking results were related to cis-pinocamphone and 3,5-difluorophenyl ester 2,6-difluorobenzoic acid, respectively, from Hyssop and mangrove. In fact, these compounds with the most negative binding energy levels (-9 Kcal / mol and -8.8, respectively) have a greater tendency to bind to the key amino acids of the active site of all three proteins. Therefore, these compounds can be considered as important candidates for laboratory and in vivo testing of A. baumannii activity.