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Delineating the potential targets of thymoquinone in ESKAPE pathogens using a computational approach

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Abstract

The present study was designed to identify and analyze the targets of thymoquinone on drug resistant pathogens employing in silico tools. The target identification was performed using STITCH tool, followed by the functional analysis of protein targets by VICMPred. Further, VirulentPred was used to determine the nature of virulence of target proteins. The putative epitopes present on the virulent proteins were identified using BepiPred tool. The subcellular location of the virulent proteins was assessed using PSORTb. The results showed multiple targets of the pathogens being targeted. The nitric-oxide synthase-like protein of Staphylococcus aureus and acetyltransferase family protein, histone acetyltransferase HPA2, GNAT family acetyltransferase of Acinetobacter baumannii was found to be the virulent proteins interacting with thymoquinone. Molinspiration assessments showed zero violations suggesting the druggability of TQ. The study unveils the molecular mechanisms underlying the antimicrobial effect of thymoquinone as demonstrated by in silico procedures.

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No grant or financial support received for the study.

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Authors and Affiliations

  1. Department of Microbiology, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences [SIMATS], P.H.Road, Chennai, Tamil Nadu, 600077, India

    A. S. Smiline Girija

  2. Microbial Genomics Lab, Department of Biotechnology, Yeungnam University, Gyeongsan, South Korea

    S. Gnanendra

  3. Clinical Genetics Lab, Cellular and Molecular Research Division, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences [SIMATS], Saveetha University, P.H.Road, Chennai, Tamil Nadu, 600077, India

    A. Paramasivam & J. Vijayashree Priyadharsini

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  1. A. S. Smiline Girija
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  2. S. Gnanendra
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  3. A. Paramasivam
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  4. J. Vijayashree Priyadharsini
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Contributions

ASSG made substantial contributions to the conception or design of the work; or the acquisition, analysis, or interpretation of data; drafted the work or revised it critically for important intellectual content; approved the version to be published; and agree to be accountable for all aspects of the work in ensuring that questions related to the accuracy or integrity of any part of the work are appropriately investigated and resolved. SG performed the docking analysis and interpretation with final validation of the manuscript. AP approved the version to be published; and 4) agree to be accountable for all aspects of the work in ensuring that questions related to the accuracy or integrity of any part of the work are appropriately investigated and resolved. JVP substantial contributions to the conception or design of the work; or the acquisition, analysis, or interpretation of data; drafting and final validation of the manuscript and agree to be accountable for all aspects of the work in ensuring that questions related to the accuracy or integrity of any part of the work are appropriately investigated and resolved.

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Correspondence to J. Vijayashree Priyadharsini.

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Girija, A.S.S., Gnanendra, S., Paramasivam, A. et al. Delineating the potential targets of thymoquinone in ESKAPE pathogens using a computational approach. In Silico Pharmacol. 9, 52 (2021). https://doi.org/10.1007/s40203-021-00111-z

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