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

Table 5

Molecular docking result of A771726 and Cryptolepis sanguinolenta alkaloids with Plasmodium falciparum DHODH (1TV5).

Alkaloids	Binding energies (kcal/mol)	Hydrogen bond interactions	Hydrophobic interactions
Redocked A771726	−9.80	Cys184, His185, Arg265, Tyr528	Met536, Phe118, Gly535, Val532
Cryptomisrine	−9.00	Arg265	Lys177, Val267
Cryptospirolepine	−9.50	Arg265	Lys177, Tyr178, Val267
Biscryptolepine	−8.60	Arg265	Leu176, Lys177, Val267
Cryptolepicarboline	−8.20	Arg265	Leu176, Lys177, Val267
Cryptoquindoline	−9.00	Arg265	Leu176, Lys177, Tyr178, Val267
Cryptolepinone	−10.0	Cys184, Arg265	Leu172, Cys175, Val532, Met536
11-isopropylcryptolepinone	−8.20	Cys184, His185	Leu172, Cys175, Phe188, Phe227, Val532, Leu531
Cryptoheptine	−8.50	Cys184, His185	Leu172, Cys175, Val532, Met536
Hydroxycryptolepine	−8.90	Cys184, His185, Phe118	Phe171, Leu172, Val532, Met536
Isocryptolepine	−10.2	Cys184	Ile263, Val532
Neocryptolepine	−10.6	Cys184	Ile263, Val532
Cryptolepine	−10.6	Cys184	Leu172, Val532, Met536