An In Silico Study of the Interactions of Alkaloids from Cryptolepis sanguinolenta with Plasmodium falciparum Dihydrofolate Reductase and Dihydroorotate Dehydrogenase

Table 6

Thermodynamics of binding of selected C. sanguinolenta alkaloids-PfDHFR complexes obtained from the entire duration (50 ns) of the molecular dynamics’ simulation

PL complex	Energies (kJmol^−1)
	ΔEvdW	ΔEelec	ΔGPB	ΔGSASA	ΔGbind
wt-PfDHFR
Biscryptolepine	−149.12	−33.47	113.92	−17.11	−85.79
Cryptomisrine	−217.59	−51.47	162.26	−24.02	−130.82
Cryptospirolepine	−153.72	−20.98	77.03	−17.44	−115.11
Cryptolepine	−112.22	180.06	132.17	−11.63	188.37
Cryptoheptine	−109.87	−11.25	60.45	−13.31	−73.98
Cryptolepinone	−85.58	−8.45	51.56	−9.92	−52.39
Hydroxycryptolepine	−125.91	188.66	114.33	−13.21	163.87
dm-PfDHFR
Biscryptolepine	−210.73	−30.67	160.10	−23.29	−104.60
Cryptomisrine	−130.48	−354.08	60.40	−17.86	−442.02
Cryptospirolepine	−2.982	−0.745	25.01	−0.348	20.93
Cryptolepine	−112.37	238.48	116.31	−11.61	230.81
Cryptoheptine	−92.41	−12.34	53.25	−11.40	−62.91
Cryptolepinone	−114.78	−29.28	97.26	−12.79	−59.59
Hydroxycryptolepine	−115.36	363.41	173.56	−13.12	408.49
qm-PfDHFR
Biscryptolepine	−192.16	−24.38	135.55	−21.75	−102.74
Cryptomisrine	−122.00	−381.58	122.59	−16.60	−397.59
Cryptospirolepine	−156.17	−17.58	79.98	−18.71	−112.48
Cryptolepicarboline	−183.48	242.51	108.59	−20.00	147.63
Cryptoheptine	−105.59	−25.31	89.18	−13.18	−54.89
Cryptolepinone	−79.92	−10.09	51.25	−9.60	−48.37
Neocryptolepine	−121.10	264.65	74.05	−13.75	203.84
Hydroxycryptolepine	−132.41	247.43	81.40	−14.58	181.84

PL, protein-ligand.