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

Table 4

Molecular docking result of WR99210 and Cryptolepis sanguinolenta alkaloids with quadruple mutant PfDHFR (1J3K).

Alkaloids	Binding energies (kcal/mol)	Hydrogen bond interactions	Hydrophobic interactions
Redocked WR99210	−8.40	Ile14, Cys15, Asp54, Phe116, Leu164	Ala16, Leu46, Met55, Phe58, Ile112, Pro113, Leu119
Biscryptolepine	−12.1		Leu40, Val45, Leu46, Ser111, Ile112, Pro113
Cryptomisrine	−12.9	Asn108	Leu40, Val45, Leu46, Met55, Ser111, Ile112, Pro113, Phe116
Cryptolepicarboline	−11.9	Asn108	Ala16, Leu46, Ile112
Cryptoquindoline	−12.6		Ala16, Val45, Leu46, Ser101, Ile102, Pro103
Cryptospirolepine	−6.00		Val45, Cys50, Met55, Lys115, Pro113
Cryptolepinone	−9.10	Asn108	Ala16, Leu40, Leu46
11-isopropylcryptolepine	−8.60	Asn108	Ala16, Leu40, Leu46, Ile112
Cryptoheptine	−9.20	Asn108	Leu40, Leu46
Cryptolepine	−8.90	Asn108	Ala16, Leu40, Leu46,
Hydroxycryptolepine	−8.90	Asn108	Ala16, Leu40, Leu46
Isocryptolepine	−8.60	Asn108, Ser111	Leu40, Leu46, Ser111
Neocryptolepine	−8.70	Asn108	Ala16, Leu40, Leu46