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

Table 3

Molecular docking result of pyrimethamine and Cryptolepis sanguinolenta alkaloids with double mutant PfDHFR (1J3J).

Alkaloids	Binding energies (kcal/mol)	Hydrogen bond interactions	Hydrophobic interactions
Redocked pyrimethamine	−7.90	Ile14, Cys15, Asp54, Asn108, Ile112,	Ala16, Met55, Phe58, Ile164
Biscryptolepine	−11.4		Val45, Leu40, Leu46, Ser111, Ile112, Pro113, Leu119
Cryptomisrine	−12.5		Leu40, Val45, Leu46, Met55, Ser111, Ile112, Phe116
Cryptolepicarboline	−10.7		Val45, Leu46, Met55, Phe58, Ile112, Phe116, Ile164
Cryptoquindoline	−12.5		Ala16, Val45, Leu46, Ser111, Ile112, Pro113
Cryptospirolepine	−9.90		Gly44, Asp194, Val195
Cryptolepinone	−8.20	Asp54, Met55	Ala16, Phe58, Ile112
11-isopropylcryptolepine	−8.70		Ala16, Met55, Phe58, Met104, lle112, Phe116, Ile164
Cryptoheptine	−8.10	Asp54	Ala16, Leu40, Leu46, Met55, Phe58, Ile112, Leu119
Cryptolepine	−8.70	Asp54	Ala16, Met55, Phe58, Ile112
Hydroxycryptolepine	−7.90	Asp54, Met55	Ala16, Leu46, Phe58
Isocryptolepine	−8.10		Ala16, Leu46, Phe58, Ile112, Leu119, Ile164
Neocryptolepine	−8.70		Ala16, Met55, Phe58, Ile112, Ile164