Targeting penicillin binding proteins(PBPs)by using bioactive geranial from essential oil of Cymbopogan pendulus against gram-positive and gram-negative bacteria:molecular docking and experimental approach

摘要

Worldwide antibiotic resistance developed in bacteria in response to the uncontrolled use of currently available antibiotics is a major concern.Therefore,by using computational biochemistry,it is necessary to discover and design novel antibacterial compounds with new formulations to overcome this problem.PBP(Penicillin binding proteins)have been cited as an appropriate target for therapeutic drug design.In this study,molecular docking followed by wet lab authentication was designed to estimate the effect of the potent bioactive molecule of geranial from Cymbopogan pendulus essential oil(LGO)against PBP 1 protein.GC-FID(gas chromatography with flame-ionization detection)based composition profile,in-silico docking study was conducted by using Patchdock analysis followed by 2D and 3D interactions.GC-FID revealed geranial as main compound in Cymbopogan pendulus essential oil.The docking score indicated effective binding of geranial to PBP1.Interaction results indicated that PBP1/eucalyptol complexes participate in both H-bond and hydrophobic interactions.Wet lab study validated the anti-bacterial potential of oil against gram-positive and gram-negative bacteria.Therefore,essential oil from eucalyptus plant may provide potential herbal treatment to mitigate bacterial infections.