Molecular modeling, synthesis and biological evaluation of caffeic acid based Dihydrofolate reductase inhibitors

Table 2 Molecular docking interaction analysis of potential anticancer compounds and standard drugs with PDB ID 1U72

Comp	Docking Score	Binding energy [▲G (kcal /mol)]	Hydrogen bond interaction	Hydrophobic interaction	Other interaction	Anticancer activity (MCF-7 cell line) [IC₅₀ (µM) ± SD, n = 3]
CE3	− 8.4	− 64.23	2 H bond with Glh 30	Ile7, Val8, Ala9, Ile16, Leu22, Pro23, Trp24 Phe34, Val115, Tyr121,	Pi-pi stacking Phe34	28.58 ± 0.28
CE11	− 9.6	− 72.12	Glh30, Ser59	Ala7, Val8, Ala9, Ile16, Leu22, Phe31, Phe34, Ile60, Pro61 Pro61, Val115, Tyr121	Pi-Pi stacking with Phe31, Phe34	5.37 ± 0.16
CE13	− 7.3	− 50.65	Ala9, Asp21	Ile7, Val8, Ala9, Ile16, Leu22, Phe31, Phe34, Val115, Tyr121	Salt bridge with Lys55	85.18 ± 0.59
CE17	− 8.6	− 62.41	Ala9, Thr146	Ile7, Val8, Ala9, Ile16, Leu22, Phe31, Phe34, Tyr121,	Salt bridge with Lys55	22.27 ± 0.33
CAm7	− 7.8	− 48.72	Thr146	Ile7, Val8, Ala9, Ile16, Leu22, Trp24, Phe31, Phe34, Val115, Tyr121	Pi-pi stacking with Phe34, Salt bridge with Lys55	44.54 ± 0.34
MTX	− 9.8	− 73.93	Ile7, Glu30, Asn64, 2 H bond with Arg70 and Val115	Ile7, Val8, Ala9, Leu22, Phe31, Tyr33, Phe34, Ile60, Pro61, Leu67, Val115, Tyr121	–	18.96 ± 2.13

ISSN: 2661-801X