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

Table 5 Intermolecular interactions between the VEGFR-2 inhibitors

Name of the compound	Hydrogen bonds < 3 Å			van der Waals interactions	π-π
Name of the compound	Residue atom	Ligand atom	Bond length	van der Waals interactions	π-π
Reference	Cys919: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 Phe1047	Leu840, Ala866, Ala866, Val898, Leu889, Leu1035
Hit	Glu885: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, Phe1047	Leu840, Val848, Leu889, Lys868, Phe918, Leu1035

ISSN: 1471-2407