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. 2020 Jul 6;10(43):25446–25455. doi: 10.1039/d0ra00722f

GLIDE docking results for some of the designed HupA analogues at the active site of NMDA receptor (PDB ID 5UN1).

S. no. Ligand name Ligand structure Docking score Hydrophobic interactions
1 Huperzine A graphic file with name d0ra00722f-u1.jpg −6.970 Met631(A), Val634(A), Ala635(A), Phe597(B), Leu626(B), Ala627(B), Tyr629(B), Val634(C), Ala635(C), Ala622(D), Val623(D), Leu626(D), Ala627(D)
2 NM14 graphic file with name d0ra00722f-u2.jpg −7.475 Met631(A), Val634(A), Ala635(A), Phe597(B), Val623(B), Leu626(B), Ala627(B), Tyr629(B), Val634(C), Val623(D), Leu626(D), Ala627(D)
3 NM16 graphic file with name d0ra00722f-u3.jpg −7.542 Met631(A), Val634(A), Ala635(A), Leu626(B), Ala627(B), Tyr629(B), Val634(C), Ala635(C), Val623(D), Leu626(D), Ala627(D), Ala631(D)
4 NM20 graphic file with name d0ra00722f-u4.jpg −7.722 Met631(A), Val634(A), Ala635(A), Val623(B), Leu626(B), Ala627(B), Tyr629(B), Val634(C), Ala622(D), Val623(D), Leu626(D), Ala627(D)
5 NM22 graphic file with name d0ra00722f-u5.jpg −7.558 Met631(A), Val634(A), Ala635(A), Val623(B), Leu626(B), Ala627(B), Val634(C), Ala635(C), Val623(D), Leu626(D), Ala627(D)
6 NM28 graphic file with name d0ra00722f-u6.jpg −7.830 Val634(A), Phe597(B), Val623(B), Leu626(B), Val634(C), Val623(D), Leu626(D), Ala627(D)
7 MK-801 graphic file with name d0ra00722f-u7.jpg −7.365 Met631(A), Val634(A), Ala635(A), Leu626(B), Ala627(B), Tyr629(B), Val623(D), Leu626(D), Ala627(D)