Skip to main content

Advertisement

Table 5 Intermolecular interactions between the VEGFR-2 inhibitors

From: Exploration for novel inhibitors showing back-to-front approach against VEGFR-2 kinase domain (4AG8) employing molecular docking mechanism and molecular dynamics simulations

Name of the compoundHydrogen bonds < 3 Åvan der Waals interactionsπ-π
Residue atomLigand atomBond length
ReferenceCys919:HN
Asp1046:NH
Asp1046: O
N7
O26
H62
2.2
2.0
2.0
Val848, Lys868, Glu885, Ile892, asn900, Leu901, Lys920, Phe921, Gly922, Asn923, Leu1019, leu1044, His1026 Phe1047Leu840, Ala866, Ala866, Val898, Leu889, Leu1035
HitGlu885:OE2
Cys919: O
Asp1046:HN
H36
H35
N5
1.88
2.9
2.3
Ala866, Glu850, Ile888, Ile892, Val898, Val914, Lys920, Asn923, Gly922, Leu1019, His1026, Ile1044, Phe1047Leu840, Val848, Leu889, Lys868, Phe918, Leu1035