Table 2.

Residues of the bacterial Dihydrofolate Reductase (DHFR) observed in close contact with the drugs by hydrogen bonds and non bonded interactions after docking and Molecular Dynamic (MD) simulation are given

Drug	Interactions	Residues interacting after Autodock	Residues interacting after MD simulation
Ethacrynic acid	Hydrogen bonds	Ile 5	None
		Ile 94	None
		Gly 97	None
		Tyr 100	None
		Thr 123	None
Sulphadiazine	Hydrogen bonds	Gly 15	Gly 15
			Glu 17
		Asp 27	Asp 27
		Tyr 100	Tyr 100
	Non bonded	Ala 6
		Ala 7	Met 16
		Leu 24	Leu 24
Indapamide	Hydrogen bonds	Leu 24	Glu 17
			Asn 23
		Asp 27	Leu 24
			Asp 27
	Non bonded	Ile 5	None
		Leu 28	None
		Phe 31	None
		Ile94	None
		Tyr 100	None
Hydrochlorothiazide	Hydrogen bonds	Ala 7
		Ile14	Ala 7
		Thr 46	Glu 17
		Gly 97	Thr 46
		Tyr 100
		Thr 123
	Non bonded	Met 16 Ile 94	Glu 17 His 45