Screening of Potential Breast Cancer Inhibitors through Molecular Docking and Molecular Dynamics Simulation

Table 1

Illustrates the selected potent compounds and their Glide XP, fitness scores, and their interaction residues with COX-2 pattern.

S. no	Compound ID	Glide XP score (kcal/Mol)	Glide energy (kcal/Mol)	Interacting residue	Fit score
1	Maybridge_55417	-10.503	-59.842	H_207 (HB) F_210, T_212, N_382 (PI-PI)	1.239
2	NCI_30552	-8.859	-52.268	H_207,H_386, HIE_388 (HB)W_387, N_382 (PI-PI)	1.564
3	Enamine_62410	-8.584	-45.301	H_207(HB) Q_289, T_212, Y_385, N_382 (PI-PI)	1.673