| 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 |
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