. 2021 Aug 9;9:e11951. doi: 10.7717/peerj.11951

Table 5. MMPBSA and IE estimation of the compound D02, D03, D06, D31, D32, D33, and D35.

#Cpd.	MMPBSA binding energy terms in kJ/mol					Interaction Energy (IE) in kJ/mol (±SE)
	Van der Waals energy (±SD)	Electrostatic energy (±SD)	Polar solvation energy (±SD)	SASA energy (±SD)	Total Binding energy (±SD)
D02	−203.8 ± 6.1	−37.7 ± 3.3	126.6 ± 4.3	−22.2 ± 0.5	−137.0 ± 2.6	−245.0 ± 3.4
D03	−224.5 ± 2.5	−72.1 ± 1.6	187.0 ± 4.7	−24.9 ± 0.4	−134.7 ± 8.1	−280.1 ± 2.7
D06	−191.7 ± 4.4	−97.9 ± 2.4	202.8 ± 4.9	−22.7 ± 0.3	−109.6 ± 5.6	−223.4 ± 5.9
D31	−169.1 ± 0.5	−28.5 ± 0.4	78.7 ± 0.8	−20.2 ± 0.1	−139.2 ± 0.7	−204.9 ± 3.9
D32	−192.8 ± 4.8	−68.9 ± 2.0	169.6 ± 12.1	−23.0 ± 0.5	−115.3 ± 5.6	−227.4 ± 1.4
D33	−191.4 ± 2.4	−31.4 ± 1.3	104.0 ± 1.2	−21.3 ± 0.1	−140.1 ± 0.2	−214.9 ± 2.4
D35	−189.5 ± 2.0	−57.2 ± 3.4	134.2 ± 4.3	−22.7 ± 0.2	−135.0 ± 5.8	−248.0 ± 1.1

Notes.