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Table 4 The SASA results for the SARS-CoV-2 and Pseudomonas aeruginosa protein complex

From: QSAR, homology modeling, and docking simulation on SARS-CoV-2 and pseudomonas aeruginosa inhibitors, ADMET, and molecular dynamic simulations to find a possible oral lead candidate

The surface area of SARS-CoV-2

The surface area of Pseudomonas aeruginosa

Number of non-HOH, non-H atoms = 2703

Number of non-HOH, non-H atoms = 1213

Probe radius = 1.40

Probe radius=1.40

TOTAL ASA = 16548.26

TOTAL ASA = 11688.04

TOTAL MSA = 0.00

TOTAL MSA = 0.00

Polar ASA = 9668.47

Polar ASA = 6411.80

Non-polar ASA = 6879.79

Non-polar ASA = 5276.24

Polar MSA = 0.00

Polar MSA = 0.00

Non-polar MSA = 0.00

Non-polar MSA = 0.00

Total backbone ASA = 3209.50

Total backbone ASA = 1390.08

Total backbone MSA = 0.00

Total backbone MSA = 0.00

Polar backbone ASA = 2089.27

Polar backbone ASA = 859.84

Non-polar backbone ASA = 1120.23

Non-polar backbone ASA = 530.23

Polar backbone MSA = 0.00

Polar backbone MSA = 0.00

Non-polar backbone MSA = 0.00

Non-polar backbone MSA = 0.00

Polar side chain ASA = 7579.21

Polar side chain ASA = 5551.96

Non-polar side chain ASA = 5759.55

Non-polar side chain ASA = 4746.01

Polar side chain MSA = 0.00

Polar side chain MSA = 0.00

Non-polar side chain MSA = 0.00

Non-polar side chain MSA = 0.00

+charge ASA = 1234.27 −charge ASA = 1092.32

+charge ASA = 1252.44 −charge ASA = 1540.53

+charge MSA = 0.00 −charge MSA = 0.00

+charge MSA = 0.00 −charge MSA = 0.00

Structure contains 15 cavities

Structure contains 2 cavities