Design, synthesis, and biological evaluation of novel N4-substituted sulfonamides: acetamides derivatives as dihydrofolate reductase (DHFR) inhibitors

Hussein, Essam M.; Al-Rooqi, Munirah M.; Abd El-Galil, Shimaa M.; Ahmed, Saleh A.

doi:10.1186/s13065-019-0603-x

Table 4 Score energy of the tested compounds 5a–p and 6a–p

From: Design, synthesis, and biological evaluation of novel N⁴-substituted sulfonamides: acetamides derivatives as dihydrofolate reductase (DHFR) inhibitors

Comp. no.	Score	E_conf	E_place	E_score1	E_score2	E_refine
5a	− 5.0541	26.6140	− 31.9343	− 6.5932	− 5.0541	− 24.1143
5b	− 5.3652	15.3242	− 38.0154	− 6.0735	− 5.3652	− 26.8906
5c	− 5.7501	17.6782	− 22.8678	− 6.5044	− 5.7501	− 30.5432
5d	− 5.6540	24.5859	− 31.2672	− 6.5266	− 5.6540	− 27.5442
5e	− 5.3288	23.5121	− 39.4718	− 6.5074	− 5.3288	− 27.0244
5f	− 5.6103	33.4059	− 20.9497	− 6.4211	− 5.6103	− 29.1261
5g	− 5.1856	− 42.3167	− 22.2309	− 6.4648	− 5.1856	− 24.4937
5h	− 5.0568	49.2723	− 4.9075	− 5.7500	− 5.0568	− 23.4996
5i	− 5.2712	59.3063	− 22.4680	− 5.4465	− 5.2712	− 24.9909
5j	− 5.5618	48.5778	− 27.9431	− 6.3215	− 5.5618	− 28.8293
5k	− 5.1599	55.1210	− 25.0222	− 6.7661	− 5.1599	− 25.1400
5l	− 5.4680	52.7716	− 29.2492	− 6.7614	− 5.4680	− 27.0499
5m	− 5.4962	54.0440	− 28.8482	− 5.9473	− 5.4962	− 27.2928
5n	− 5.3468	71.7895	− 10.6748	− 5.9170	− 5.3468	− 25.8020
5o	− 5.4772	− 8.5979	− 36.7758	− 6.7380	− 5.4772	− 29.3019
5p	− 5.8154	93.6886	− 29.1507	− 6.7008	− 5.8154	− 27.9044
6a	− 5.3059	28.9177	− 33.5175	− 6.5957	− 5.3059	− 25.2110
6b	− 5.5940	26.3542	− 40.3486	− 7.4533	− 5.5940	− 27.7459
6c	− 5.6364	21.9008	− 5.0259	− 6.0110	− 5.6364	− 26.9364
6d	− 5.3646	22.8002	− 5.5670	− 6.3649	− 5.3646	− 27.1061
6e	− 5.3159	23.2172	− 28.6743	− 6.2439	− 5.3159	− 26.9349
6f	− 5.6478	35.7362	− 29.6484	− 6.7947	− 5.6478	− 28.8622
6g	− 5.1935	− 37.9832	− 17.5087	− 4.9311	− 5.1935	− 26.2035
6h	− 5.1168	54.5965	− 35.3328	− 7.2622	− 5.1168	− 24.2974
6i	− 5.3603	64.5399	− 47.4900	− 6.8921	− 5.3603	− 26.9684
6j	− 5.1249	55.1297	− 29.5479	− 6.4586	− 5.1249	− 25.9026
6k	− 5.5741	58.0647	− 33.7004	− 6.4011	− 5.5741	− 29.5841
6l	− 5.5626	61.7654	− 25.5315	− 6.9615	− 5.5626	− 30.0500
6m	− 5.5923	61.2420	− 21.5826	− 6.5719	− 5.5923	− 29.0718
6n	− 5.9759	67.6646	− 8.4886	− 6.9574	− 5.9759	− 32.6043
6o	− 4.8847	− 4.0898	− 9.1947	− 5.7962	− 4.8847	− 21.8406
6p	− 5.5982	96.4896	− 35.1380	− 7.6471	− 5.5982	− 28.5998

Score lower scores shows more poses that are favorable. The unit is kcal mol⁻¹; E-conf indicate the energy of the conformer; E-place score from the placement stage; E-score 1 score from the first rescoring stage; E-score 2 score from the second rescoring stage; E-refine score from the refinement stage

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