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

Table 2

Molecular docking result of pyrimethamine and Cryptolepis sanguinolenta alkaloids with wild-type PfDHFR (3QGT).

Alkaloids	Binding energies (kcal/mol)	Hydrogen bond interactions	Hydrophobic interactions
Redocked pyrimethamine	−8.00	Ile14, Cys15, Asp54, Ser108, Ile112, Thr185	Ala16, Met55, Phe58, Ile164
Biscryptolepine	−12.9		Ala16, Val45, Leu46, Ser111, Ile112
Cryptomisrine	−13.4	Ser108	Leu40, Val45, Leu46, Ser111, Leu119, Ile112, Pro113
Cryptolepicarboline	−12.0		Ala16, Leu46, Ser111, Ile112, Ile164
Cryptoquindoline	−13.0		Ala16, Val45, Leu46, Ser111, Ile112
Cryptospirolepine	−8.80		Val45, Leu46, Lys49, Met55, Ser111, Pro113
Cryptolepinone	−8.80	Ser108	Leu40, Phe58, Ile164, Tyr170, Val195
11-isopropylcryptolepine	−8.80		Ala16, Leu40, Leu46, Ile112, Tyr170
Cryptoheptine	−8.50	Asp54	Ala16, Leu46, Met55, Phe58
Cryptolepine	−8.50	Asp54	Ala16, Met55, Phe58, Ile112
Hydroxycryptolepine	−8.40	Asp54, Met55	Ala16, Phe58, Ile112
Isocryptolepine	−8.30		Gly44, Leu40, Phe58, Ile164
Neocryptolepine	−8.30		Ala16, Met55, Phe58, Ile112, Ile164