International Scholarly Research Notices

Research Article

A Computational Approach towards the Understanding of Plasmodium falciparum Multidrug Resistance Protein 1

Table 2

Energetic details of ligand interaction with wild-type and mutant-type PfMDR1.


Compounds	Type of strain^a	Amino acid interactions^b,c

Amodiaquine	wtPfMDR1	H-bond: Tyr1046 Elec: Asn1042, Ser1043, Tyr1046 vdW: Phe74, Ile75, Val77, Phe78, Ile81, Ile94, Ser97, Leu98, Leu324, Trp1031, Ala1045, Phe1063, Met1064, Leu1067, Phe1070, Ile1071
	mtPfMDR1	H-bond: Tyr1046 Elec: Asp1042, Ser1043, Tyr1046 vdW: Ile81, Ser97, Leu324, Phe74, Val77, Phe78, Leu98, Ala1045, Phe1063, Leu1067

Artemisinin	wtPfMDR1	H-bond: Ser1034, Gln1035(2) Elec: Asn943, Ser1034, Gln1035, Gln1038 vdW: Ala1037
	mtPfMDR1	H-bond: Cys1034, Gln1035(2) Elec: Asn943, Cys1034, Gln1035, Gln1038 vdW: Phe947, Arg950, Trp1031, Ile1041, Phe1070

Calotropegenin	wtPfMDR1	H-bond: Asn943(2), Ser1034, Gln1038 Elec: Asn943, Ser1034, Gln1035, Ala1037, Gln1038 vdW: Phe947, Arg950, Trp1031, Ile1041, Phe1070
	mtPfMDR1	H-bond: Asn943, Cys1034, Gln1038(2), Elec: Asn943, Cys1034, Gln1035, Ala1037, Gln1038 vdW: Phe947, Arg950,Trp1031, Ile1041, Phe1070

Chloroquine	wtPfMDR1	H-bond: None Elec: Asn1042 vdW: Phe74, Ile75, Phe78, Leu324, Ile328, Ile1041, Ala1045, Phe1063, Ser1066, Leu1067, Phe1070, Ile1071
	mtPfMDR1	H-bond: None Elec: Leu324, Asp1042 vdW: Phe74, Ile75, Phe78, Ile328, Ile1041, Ala1045, Phe1063, Ser1066, Leu1067, Phe1070, Ile1071

Halofantrine	wtPfMDR1	H-bond: Asn1042(2) Elec: Gln1038, Asn1042 Pi: Phe1070 vdW: Phe74, Leu71, Phe78, Tyr1046, Phe1063, Leu1067, Ile1071, Leu324
	mtPfMDR1	H-bond: Asp1042 Elec: Gln1038, Asp1042 vdW: Leu71, Phe74, Phe78, Leu324, Tyr1046, Phe1063, Leu1067, Phe1070, Ile1071

Lumefantrine	wtPfMDR1	H-bond: None Elec: Ser178, Met332, Asn339, Asn943, Gln1038 Pi: Phe174 vdW: Leu71, Ile171, Thr175, Ile335, Trp1031, Ser1034, Gln1035, Ala1037, Thr1073, Gly1074, Phe1070
	mtPfMDR1	H-bond: None Elec: Ser178, Met332, Asn339, Asn943, Gln1038 vdW: Leu71, Ile171, Phe174, Thr175, Ile335, Trp1031, Cys1034, Gln1035, Ala1037, Phe1070, Thr1073, Gly1074

Mefloquine	wtPfMDR1	H-bond: Gln1038, Asn1042 Elec: Gln1038, Asn1042 vdW: Leu71, Phe74, Phe78, Ala1045, Tyr1046, Phe1063, Leu1067, Phe1070, Ile1071.
	mtPfMDR1	H-bond: Gln1038 Elec: Gln1038, Asp1042 vdW: Leu71, Phe74, Phe78, Ala1045, Tyr1046, Phe1063, Leu1067, Phe1070, Ile1071

Vinblastine	wtPfMDR1	H-bond: Gln1035(2) Elec: Ser1034, Gln1035, Gln1038, Asn1042 vdW: Leu71, Phe74, Ile75, Leu324, Leu327, Ile328, Phe331, Met332, Ile335, Asn943, Leu1067, Phe1070, Ile1071, Gly1074
	mtPfMDR1	H-bond: Gln1035(2) Elec: Cys1034, Gln1035, Gln1038, Asp1042 vdW: Leu71, Phe74, Ile75, Leu324, Leu327, Ile328, Phe331, Met332, Ile335, Asn943, Leu1067, Phe1070, Ile1071, Gly1074

Vincristine	wtPfMDR1	H-bond: None Elec: Asn943, Gln1038, Phe1070, Ile1071, Gly1074, Ser1075 vdW: Leu71, Ile75, Ile328, Phe947, Arg950, Ser1034, Gln1035, Ala1037, Asn1042, Ala1077
	mtPfMDR1	H-bond: None Elec: Asn943, Gln1038, Phe1070, Ile1071, Gly1074, Ser1075 vdW: Leu71, Ile75, Ile328, Phe947, Arg950, Cys1034, Gln1035, Ala1037, Asp1042, Ala1077

^awtPfMDR1: wild-type PfMDR1.
^amtPfMDR1: mutant-type PfMDR1.
^bH-bond: Hydrogen bond.
^bElec: Electrostatic interaction.
^bvdW: van der Waals interaction.
^cFunction residues are depicted in bold face.
^cNumber within brackets indicate the number of H-bonds formed.