Synthesis, molecular docking and biological potentials of new 2-(4-(2-chloroacetyl) piperazin-1-yl)- N -(2-(4-chlorophenyl)-4-oxoquinazolin-3(4 H )-yl)acetamide derivatives

Table 6 Molecular docking results and interacting residues of compounds 5, 7 and standard drugs

Compound no.	Docking score	Glide energy (kcal/mol)	Interacting residues
5	− 11.054	− 68.766	Gln455, Ser452, Ala451, Val448, Val445, Asn383, Tyr386, Hie387, Trp388, Hie389, Leu391, Leu392, Phe396, Phe405, Val296, Leu295, Phe201, Ala203, Gln204, Thr207, His208, Phe211, Lys212, Thr213, Hie215, Tyr149, Leu409
7	− 11.284	− 71.663	Phe405, Phe396, Leu392, Leu391, Hie389, Trp388, Hie387, Tyr386, Tyr149, Asn383, Leu409, Ala200, Phe201, Ala203, Gln204, Thr207, His208, Phe211, Lys212, Thr213, Asp214, Hie215, Val296, Leu295, Val292, Glu291, Gln290, Ile275, Arg223, Val448
COH	− 8.93	− 54.81	Glu291, Lys216, Arg223, Lys212, Gln290, His 215
Raltitrexed (Tomudex)	− 10.83	− 58.73	Glu291, Arg223, Lys212, Gln290, Thr238, Glu 209
5-Fluorouracil	− 4.122	− 26.585	Leu392, Leu391, Hie389, Trp388, Hie387, Tyr386, Thr207, Gln204, Ala203, Ala200