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

Table 1. MMPBSA and IE estimation of the compound C03, C08, C11, C13, C19, C22, C25, C29, C34 and C37.

#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)
C03	−172.3 ± 4.2	−74.6 ± 5.0	158.1 ± 2.0	−19.2 ± 0.2	−107.8 ± 2.9	−253.41 ± 1.7
C08	−164.2 ± 10.3	−31.2 ± 4.5	103.7 ± 6.4	−17.7 ± 0.3	−109.2 ± 4.6	−247.97 ± 2.5
C11	−194.7 ± 5.2	−81.4 ± 1.7	186.7 ± 10.8	−23.1 ± 0.3	−114.0 ± 9.6	−279.69 ± 3.6
C13	−157.0 ± 3.9	−28.7 ± 3.3	102.5 ± 4.5	−19.0 ± 0.2	−102.3 ± 1.8	−194.26 ± 2.9
C19	−158.8 ± 0.4	−68.2 ± 0.4	169.1 ± 0.6	−18.1 ± 0.1	−76.0 ± 0.7	−215.37 ± 5.2
C22	−138.2 ± 0.6	−36.9 ± 0.6	96.9 ± 1.0	−17.2 ± 0.1	−95.4 ± 0.8	−210.93 ± 1.7
C25	−189.8 ± 4.7	−50.2 ± 1.2	138.4 ± 4.8	−21.5 ± 0.9	−123.1 ± 0.3	−284.75 ± 2.2
C29	−165.5 ± 2.1	−49.2 ± 1.2	125.3 ± 4.9	−19.6 ± 0.1	−108.8 ± 7.8	−226.21 ± 4.1
C34	−203.3 ± 0.6	−76.6 ± 0.4	172.9 ± 0.7	−23.5 ± 0.1	−130.6 ± 0.7	−284.21 ± 4.8
C37	−186.8 ± 1.0	−48.9 ± 1.4	148.8 ± 8.6	−19.8 ± 0.2	−106.6 ± 6.9	−233.93 ± 3.7

Notes.