Table 5.

Re-rank score, MolDock score, H-bonding, and steric score of DKC derivatives and reference drugs against breast cancer (PDB: 3ERT, 3S79)

Molecule ID	Energy, kcal/mol or MolDock score		H-bond energy, kcal/mol		Re-rank score, kcal/mol		Steric interaction, kcal/mol
	3ERT	3S79	3ERT	3S79	3ERT	3S79	3ERT	3S79
DKC-1	−125.271	−98.215	−7.4962	−4.5464	−74.572	−68.455	−123.575	−98.9423
DKC-2	−133.508	−125.636	−2.5	−6.76856	− 9.1031	−89.6765	−145.761	−128.249
DKC-3	−137.941	−114.793	−9.12268	−4.2454	−88.4477	−75.1558	−134.165	−117.102
DKC-4	−113.949	−106.079	−2.5	−0.89985	−77.9106	−68.1176	−143.671	−140.282
DKC-5	−134.157	−136.674	−2.5	−7.94795	−94.8894	−90.0729	−131.456	−132.22
DKC-6	−131.674	−122.867	−2.57617	−5.18398	−105.322	−92.1571	−138.746	−128.792
DKC-7	−125.954	−130.992	−3.32824	−9.9252	−43.9204	−90.4882	−132.621	−131.149
DKC-8	−148.539	−147.973	−2.5	−7.89019	−113.932	−108.531	−153.558	−155.691
DKC-9	−123.696	−105.285	−4.74606	−3.41067	−84.4248	−76.8949	−121.306	−108.801
DKC-10	−204.461	−201.613	−2.00227	−4.39591	−145.249	−97.6856	−203.763	−196.119
DKC-11	−146.079	−130.689	−0.53985	−3.08584	−107.493	−89.2058	−165.696	−152.037
DKC-12	−157.412	−158.587	−1.96659	−13.1848	−113.297	−92.6956	−157.059	−145.458
DKC-13	−159.765	−110.715	−5.04032	−5.46182	−113.464	−59.2572	−190.221	−150.971
DKC-14	−133.237	−113.319	−1.81773	−4.90099	−45.2329	−57.4149	−146.541	−115.485
DKC-15	−135.859	−121.952	−9.16905	−7.54186	−83.4043	−66.3515	−143.214	−107.867
DKC-16	−160.714	−124.673	−2.39095	− 5	−120.856	−66.5945	−165.265	−131.833
DKC-17	−139.024	−108.898	−4.52467	−6.12468	−49.5062	−52.4709	−151.536	−116.135
DKC-18	−125.777	−101.112	−11.7255	−17.6283	−65.7571	−72.3188	−116.385	−91.6254
DKC-19	−137.71	−110.297	−1.10284	−3.26476	−102.283	−63.5474	−153.08	−140.148
DKC-20	−177.278	−131.397	−2.66189	−6.86614	−123.461	−50.1625	−178.181	−121.53
DKC-21	−161.958	−123.724	−3.91206	−3.7796	−124.815	−87.4512	−174.608	−142.2
DKC-22	−161.134	−141.476	−1.43387	−3.72418	−113.364	−94.3325	−163.614	−149.009
DKC-23	−160.562	−126.371	−2.43209	−1.74234	−120.324	−68.7802	−169.038	−141.165
DKC-24	−157.876	−125.901	−3.19185	−1.96174	−105.475	−43.6616	−167.746	−138.8
DKC-25	−157.588	−133.383	−2.5	−3.67551	−117.746	−77.3043	−175.356	−154.761
Tamoxifen	−131.909	–	0	–	−100.876	–	−141.13	–
Anastrozole	–	−107.965	–	−1.81796	–	−73.5789	–	−109.76
Exemestane	–	−92.7947	–	−2.85662	–	−68.4719	–	−83.4808
Letrozole	–	−108.904	–	−6.36	–	−74.7362	–	−110.994