Virtual screening and validation of inhibitors targeting essential protein in Candidatus liberibacter asiaticus Butwall S., Karade S. S.1, Das Arunava* Faculty of Life Sciences, Mandsaur University, Mandsaur, Madhya Pradesh, 458 001, India 1Institute for Bioscience and Biotechnology Research-UMD, Rockville, USA *Email: arunava20@gmail.com
Online published on 12 July, 2024. Abstract One of the most devastating diseases suffered by citrus plants is huanglongbing (HLB). The cause of HLB is Candidatus liberibacter asiaticus, which is a gram-negative bacterium residing in the phloem cells of plants. The disease is often spread by insects known as psyllid vector Diaphorina citri. During present investigation various types of proteins were identified, which are supposed to be essential for survival of the pathogen. Virtual screening was carried out against these bacterial proteins using selected small molecule libraries. The docking and simulation studies were carried out for three major essential proteins from Candidatus Liberibacter i.e. Guanylate kinase, RNA pseudouridylate synthase and Signal Recognition Particle receptor i.e. FtsY. Guanylate Kinase showed best docking with the Inhibitor ZINC000003875028 and MD simulations validations showed binding energy -10.4 (+/-1.8) kcal/mol and RMSD 2.1Å . Similarly, RNA Pseudouridylate synthase showed better affinity with the Inhibitor PCID 73755005 where MD simulation findings showed binding energy -12.6 (+/-2.9) and RMSD 4.4Å. The third protein Signal Recognition Particle receptor i.e. FtsY showed best affinity with the inhibitor PCID 466371 with binding energy -7.6 (+/-2.0) kcal/mol and RMSD values reported for the same is 2.2Å in MD simulation findings. The observations from the study showed that these proteins may be the potential targets and can be useful in searching effective and novel inhibitor molecules against them. Top Keywords Candidatus Liberibacter, Huanglongbing, Docking, Affinity, Antimicrobial Guanylate Kinase, RNA pseudouridylate synthase, Signal Recognition Particle. Top |