Table 3 Molecular docking simulation of compounds 7a-l against P. falciparum dihydrofolate reductase-thymidylate synthase

7a

C₁₅H₁₂O₄

− 8.1

Ala-16

Leu-46, Leu-40, Phe-58, Met-55, Leu-119, Ile-112,

Cys-15, Ser-167, Gly-166, Tyr-170

7b

C₁₇H₁₆O₆

− 8.1

Asp-54, Ala-16

Leu-40, Leu-46, Phe-58, Met-55

Cys-15, Gly-44, Val-45, Ile-164, Ser-111, Gly-41, Ser-167, Tyr-170

7c

C₁₅H₁₁ClO₄

− 8.2

Ser-111, Ser-167, Ile-164

Ala-16, Ile-14, Cys-15, Leu-40, Phe-58

Asp-54, Gly-44, Ser-108, Gly-41, Gly-166, Tyr-170

7d

C₁₈H₁₈O₇

− 8.2

Ala-16, Leu-40, Ser-108, Asn-42, Gly-44, Thr-107

Leu-46, Ile-112, Val-195

Lys-43, Val-45, Gly-41, Val-168, Ser-167, Ile-164, Tyr-170

7e

C₁₅H₁₀Cl₂O₄

− 8.2

Gly-44

Phe-58, Ser-167

Ala-16, Asp-54, Ile-164, Ser-108, Thr-107, Val-45, Gly-166, Tyr-170

7f

C₁₅H₁₁ClO₄

− 8.4

Ser-111, Ile-164

Ala-16, Cys-15, Leu-46, Trp-48, Leu-40

Ile-14, Phe-58, Asp-54, Ser-108, Gly-44, Gly-166, Ser-167, Val-195, Tyr-170

7g

C₁₅H₁₁ClO₄

− 8.3

Ser-108, Ser-111, Ser-167

Ala-16, Leu-40, Phe-58, Met-55

Asp-54, Cys-15, Leu-46, Thr-107, Gly-41, Gly-166

7h

C₁₅H₁₀Cl₂O₄

− 8.3

Ser-111, Ser-167

Ala-16, Leu-46, Trp-48, Ile-14, Cys-15, Phe-58, Leu-40

Gl-41, Gly-166, Ser-108, Ile-164, Thr-185, Tyr-170

7i

C₁₅H₁₀Cl₂O₄

− 8.3

–

Ala-16, Phe-58, Ser-167

Asp-54, Leu-46, Cys-15, Ser-108, Ser-111, Gly-44, Thr-107, Val-195, Gly-166, Leu-40, Ile-164, Tyr-170

7j

C₁₅H₁₂O₄

− 8.1

Ser-108, Ile-164

Val-195, Thr-107

Asn-42, Val-45, Gly-41, Ser-111, leu-40, Gly-165, Gly-166, Ser-167, Val-168

7k

C₁₇H₁₆O₆

− 8.4

Gly-44, Ser-167

Ala-16, Leu-46, Phe-58, Ile-112, Leu-119, Ile-164

Ser-108, Ser-111, Thr-107, Val-45, Val-195, Ggly-166, Tyr-170

7l

C₁₅H₁₁ClO₄

− 8.4

Ser-167

Ala-16, Leu-46, Phe-58, Ile-165

Cys-15, Asp-54, Ser-108, Ser-111, Gly-166, Tyr-170

CQ

C₁₈H₂₆ClN₃

− 7.2

Ile-164

Ala-16, Ile-14, Phe-58

Asp-54, Trp-48, Cys-15, Leu-46, Ser-108, Ser-111, Val-45, Gly-44, Asn-42, Gly-41, Leu-40, Gly-166, Gly-165, Tyr-170