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. 2021 Jun 30;12:653562. doi: 10.3389/fmicb.2021.653562

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Copyright © 2021 Asghar, Tan, Shahid, Yow and Lahiri.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Virtual Screening of Chemical Determinants against selected target proteins. (A) Scatter plot of virtual screening through multiple bacterial virulent proteins based on their binding energies to each chemical determinant. Pa DnaK refers to P. aeruginosa DnaK protein, while Sa DnaK refers to S. aureus DnaK protein. (B) 3D representation of Eplerenone binding to CapE of MRSA and IucC of K. pneumoniae. The localization of active residues involved in binding and hydrogen bonding interactions are shown in the table format.