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Table 3 Molecular interactions displayed in pre- and post-MD simulated PIB-bound GCGR complexes.

From: Computational identification of novel natural inhibitors of glucagon receptor for checking type II diabetes mellitus

GCGR-Ligand

Residues involved in H-bond formation

H-Bond Length

(Ã…)

Residues involve in hydrophobic interactions

PIB

Pre-MD

Tyr145

Trp295

3.30

3.08

Gln232, Thr296, Asn298, Phe365, Met231, Leu307, Ile235, Phe383, Phe303, Gln142, Leu386, Asp195, Val191, Ser389, Tyr149

PIB

Post-MD

Val364

2.88

Glu346, Ser389, Val363, Tyr149, Tyr145, Phe365, Leu382, Gln142, Gln232, Gln231, Trp295, Phe303, Leu386, Phe383

CAA

Pre-MD

Ser389,

Gln392

3.19, 2.54

3.15

Lys187, Leu386, Gln293, Met231, Glu362, Phe365, Trp295, Ile235 Leu198, Tyr149, Tyr145, Val191, Ile194

CAA

Post-MD

Ser389

2.89

Lys187, Tyr133, Trp295, Leu370, Gln142, Ile235, Val191, Leu198, Leu382, Met231, Ile194, Gly362, Asp385