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Biocomputational Assessment of Natural Compounds as a Potent Inhibitor to Quorum Sensors in Ralstonia solanacearum

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Title Biocomputational Assessment of Natural Compounds as a Potent Inhibitor to Quorum Sensors in Ralstonia solanacearum
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Creator Sunil Kumar
Khurshid Ahmad
Santosh Kumar Behera
Dipak T. Nagrale
Anurag Chaurasia
Manoj Kumar Yadav
Sneha Murmu
Yachana Jha
Mahendra Vikram Singh Rajawat
Deepti Malviya
Udai B. Singh
Raja Shankar
Minaketan Tripathy
Harsh Vardhan Singh
 
Subject quorum-sensing
PhcA and PhcR
molecular docking
natural compounds
Ralstonia solanacearum
 
Description Not Available
: Ralstonia solanacearum is among the most damaging bacterial phytopathogens with a wide number of hosts and a broad geographic distribution worldwide. The pathway of phenotype con version (Phc) is operated by quorum-sensing signals and modulated through the (R)-methyl 3-hy droxypalmitate (3-OH PAME) in R. solanacearum. However, the molecular structures of the Phc pathway components are not yet established, and the structural consequences of 3-OH PAME on quorum sensing are not well studied. In this study, 3D structures of quorum-sensing proteins of the Phc pathway (PhcA and PhcR) were computationally modeled, followed by the virtual screening of the natural compounds library against the predicted active site residues of PhcA and PhcR pro teins that could be employed in limiting signaling through 3-OH PAME. Two of the best scoring common ligands ZINC000014762512 and ZINC000011865192 for PhcA and PhcR were further ana lyzed utilizing orbital energies such as HOMO and LUMO, followed by molecular dynamics simu lations of the complexes for 100 ns to determine the ligands binding stability. The findings indicate that ZINC000014762512 and ZINC000011865192 may be capable of inhibiting both PhcA and PhcR.
We believe that, after further validation, these compounds may have the potential to disrupt bacte rial quorum sensing and thus control this devastating phytopathogenic bacterial pathogen
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Date 2022-05-30T06:07:39Z
2022-05-30T06:07:39Z
2022-05-01
 
Type Research Paper
 
Identifier Kumar, S.; Ahmad, K.; Behera, S.K.; Nagrale, D.T.; Chaurasia, A.; Yadav, M.K.; Murmu, S.; Jha, Y.; Rajawat, M.V.S.; Malviya, D.; Singh, U.B.; Shankar, R.; Tripathy, M.; Singh, H.V.(2022). Biocomputational Assessment of Natural Compounds as a Potent Inhibitor to Quorum Sensors in Ralstonia solanacearum. Molecules, 27, 3034. https://doi.org/10.3390/molecules27093034
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http://krishi.icar.gov.in/jspui/handle/123456789/72409
 
Language English
 
Relation Not Available;
 
Publisher MDPI