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Table 3 MM/PBSA-based binding free energy and energy component analysis of the top two screened compounds (ZINC616394 and ZINC393032) in complex with L1 β-lactamase

From: Comprehensive screening of potential inhibitors from ZINC15 database for Metallo-L1 Β -Lactamase from Stenotrophomonas maltophilia via in Silico and in vitro approaches

 

ZINC616394

(kJ/mol)

ZINC393032

(kJ/mol)

Binding free energy

-52.23 +/- 6.02

-68.02 +/- 8.006

Electrostatic energy

-0.816 +/- 32.12

-12.54 ± 2.47

Polar solvation energy

45.241 +/- 16.965

33.701 ± 3.21

SASA energy

-6.235 +/- 4.226

-7.65 ± 1.22

Van der Waals energy

-25.071 +/- 52.021

-69.94 ± 9.02

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BMC Microbiology

ISSN: 1471-2180

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