Table 1.

Mean binding energy and interaction energy values after docking and molecular dynamic (MD) run of protein with ligands

Drug	Binding energy at Ile14 (mean ± SD) (KJ/mol)	Interaction energy after MD run of 10 ns (KJ/mol)
Ethacrynic acid (control)	– 21.4074 ± 0.36978	– 35.5336
Sulphadiazine (Antibiotic)	– 27.8354 ± 0.567008	– 150.338
Indapamide (Diuretic)	– 34.9712 ± 0.43396	– 134.441
Hydrochlorothiazide (Diuretic)	– 26.8201 ± 0.278589	– 101.446

The mean values of binding energy of various drugs—Ethacrynic acid, Sulphadiazine, Indapamide, Hydrochlorothiazide along with SD values obtained after docking with respect to grid centre at CD1 of isoleucine14 of DHFR