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

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

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
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BMC Chemistry

ISSN: 2661-801X

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