Computational approaches: discovery of GTPase HRas as prospective drug target for 1,3-diazine scaffolds

BMC Chemistry

Table 6 Docking results of most active compounds s3 and s14 with GTP

Comp.	Docking score	Glide energy (kcal/mol)	Glide emodel	Interacting residues
s3	− 2.14	− 56.46	− 75.84	Thr35, Pro34, Asp33, Cys32, Glu31, Asp30, Phe28, Ser145, Ala146, Lys147, Leu120, Asp119, Lys117, Asn116, Asp57, Thr58, Ala59, Gly60, Ala18, Ser17, Lys16, Gly15, Gly13, Gly12
s14	− 1.603	− 66.638	− 92.211	Ala83, Asn85, Asn86, Lys117, Phe28, Val29, Asp30, Glu31, Cys32, Asp33, Pro34, Thr35, Asp57, Thr58, Ala59, Gly60, Gln61, Gly12, Gly13, Val14, Gly15, Lys16, Ser17, Ala18
GTP	− 10.434	− 80.151	− 126.517	Leu120, Asp119, Lys117, Asn116, Lys147, Ala146, Ser145, Phe28, Val29, Asp30, Glu31, Cys32, Asp33, Pro34, Thr35, Gly13, Gly15, Ser17, Ala18

ISSN: 2661-801X