In-silico activity prediction, structure-based drug design, molecular docking and pharmacokinetic studies of selected quinazoline derivatives for their antiproliferative activity against triple negative breast cancer (MDA-MB231) cell line

Abdullahi, Sagiru Hamza; Uzairu, Adamu; Shallangwa, Gideon Adamu; Uba, Sani; Umar, Abdullahi Bello

doi:10.1186/s42269-021-00690-z

Bulletin of the National Research Centre

Table 6 various types of Amino acid interactions between the potential hit compounds and the active site of the EGFR receptor

From: In-silico activity prediction, structure-based drug design, molecular docking and pharmacokinetic studies of selected quinazoline derivatives for their antiproliferative activity against triple negative breast cancer (MDA-MB231) cell line

Complex	Hydrogen bond interactions	Distance (Å)	Electrostatic and Hydrophobic interactions
6	MET793 conventional hydrogen bond	1.86	MET790 Pi-Sulfur
	LEU792 and GLN791 carbon–hydrogen	2.46 and 2.85	ALA743, LEU718, LEU792, CYS775, MET790, MET793,
			LEU844, VAL726 and LYS745 Alkyl
			ALA743, LEU844, LEU718, LYS745 and LEU788 Pi-Alkyl
10	MET793 conventional hydrogen bond	2.14954	LYS745 Pi-cation
	LEU792 and ALA743 carbon–hydrogen bond	2.79 and 3.14	LYS745 Pi-Sigma
			CYS775 Pi-Sulfur
			CYS775, MET790, MET793 and LEU718 Alkyl
			ALA743, MET790, LEU844, MET793 and LEU844 Pi-Alkyl
13	MET793 conventional hydrogen bond	1.61	LEU718 Pi-Sigma
	LEU792, GLN791 and GLU762 carbon–hydrogen bond	2.45, 2.84 and 2.89	MET790 Pi-Sulfur
			LEU718, CYS775, MET790, MET793 and LEU844 Alkyl
			LEU718, VAL726, ALA743, LEU844, LYS745 and LEU788 Pi-Alkyl
16	MET793 conventional hydrogen bond	1.65	CYS775 Pi-Sulfur
	LEU792 carbon–hydrogen bond	2.55	CYS775, MET793, LYS745, LEU788 and MET790 Alkyl
			VAL726, ALA743, LYS745, MET790, LEU844, ALA743, MET793 and LEU718 Pi-Alkyl
17	MET793 conventional hydrogen bond	2.35	MET790 Pi-Sulfur
	LEU792, ASN842 and GLN791 carbon–hydrogen bond	2.85, 2.73 and 2.69	LEU718 and LEU792 Alkyl
			VAL726, ALA743, LEU844, LEU718, VAL726, CYS775, MET790, MET793 and LEU844 Pi- Alkyl
18	SER719 conventional hydrogen bond	2.88	ASP855 Pi-anion
			LEU844, VAL726, ALA743, LYS745 and MET790 Pi- Alkyl
19	LYS745 and MET793 conventional hydrogen bond	2.92 and 2.96	LYS745 Pi-Cation
			LYS745 Pi-Sigma
			MET790 Pi-Sulfur
			VAL726, ALA743, LYS745, MET790, LEU788, LEU718
			And LEU792 Pi- Alkyl
20	LYS745 and MET793 conventional hydrogen bond	1.98 and 2.19	ASP855 Pi-Anion
			MET790 Pi-Sulfur
	GLN791	1.83	LEU844, ALA743, CYS775, MET790 and MET793 Pi- Alkyl
Gefitinib	GLN791 conventional hydrogen bond	2.81	MET790 Pi-Sulfur
	ALA743, GLU762, ASP855, ARG841, ASN842 and ASP855	2.89, 3.01,2.75, 2.77,2.61,2.95, and 2.25	ARG841, LEU718 and VAL726 Alkyl
			LYS745, MET790, ALA743 and LEU844 Pi- Alkyl

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