Table 4.

Result of Molecular dynamics studies.

	Ligand details	Simulation Time (ns)	RMSD average value	RMSF	Important Interactions (>30%)	H bond residues (30%)	Interaction with physiologically important residues
Grid 1	Acarbose	50ns	3.15 Å	3.0 Å	Asn501, gly 496, gln493, ser494, tyr505, gly 502,	Gln493, ser494, asn501	Asn501, gln493
	Lactulose	50ns	3.0 Å	5.5 Å	Insignificant interaction
	Riboflavin	50ns	3.0 Å	1.2 Å	Gln498,tyr505,arg403,tyr495,ser494,	Tyr505,gln498,tyr495,ser494	Gln498
	Mitoxantrone	50ns	3.5 Å	4.8 Å	ARG403,GLN498, ASN501,	Asn501,gln498,gly 496,arg403	GLN498, ASN501,
	Cangrelor	50ns	2.1 Å	3.5 Å	Ser494,gly 496,arg403,lys417	Arg403,ser494,lys417	lys417
	Miglitol	50ns	2.5 Å	4.1 Å	Insignificant interactions
	Epinephrine	50ns	3.8 Å	2.8 Å	Asp364	Asp364
	Kanamycin	100ns	3.45 Å	3.2 Å	Glu484,	glu484	Glu484
	Fenoterol	50ns	3.2 Å	0.8 Å	Tyr449,tyr495,tyr505,arg403	Tyr495,arg403	Tyr449
Grid 2	Cangrelor	50ns	2.2 Å	0.9 Å	Arg403,tyr495,glu406,lys417,arg408,gln409,thr415	Lys417,gln409,arg408	Lys417
	Diosmin	50ns	2.5 Å	4.0 Å	Insignificant interaction
	Amphotericin B	50ns	2.4 Å		Insignificant interaction
	Leucovorin	50ns	2.7 Å	4.3 Å	Insignificant interaction
	Amikacin	50ns	3.1 Å	2.2 Å	Tyr495,tyr453,arg403lys417,glu406	Arg403,glu406tyr453	Lys417,tyr453
	Levomefolic acid	50ns	3.0 Å	1.0 Å	Glu406,ile418, lys417,tyr453	Glu406,lys417,tyr453,ser494	Tyr453,lys417
	Caspofungin	50ns	2.4 Å		Insignificant interaction
	Fenoterol	50ns	3.3 Å	3.8 Å	Pro491,tyr489,phe 456
Grid 3	Pantethinone	50ns	2.8 Å	4.8 Å	Ala 372	Asn481,pro479
	Cytarabine	50ns	3.2 Å	5 Å	Insignificant interaction
	Ferrous ascorbate	50ns	2.9 Å	3.6 Å	Insignificant interaction
	Calcium ascorbate	50ns	2.25 Å	3.3 Å	Insignificant interaction
	Ascorbic acid	50ns	2.2 Å	3.2 Å	Insignificant interaction
	Ribavirin	50ns	2.8 Å	4.0 Å	Insignificant interaction
	Norepinephrine	50ns	2.15 Å	2.5 Å	Insignificant interaction
	Lamivudine	50ns	2.95 Å	3.6 Å	Asn481,val 483,phe486	Asn481,gly 482,val 483,phe486,	Phe486
	Levosalbutamol	50ns	2.3 Å	3.0 Å	Insignificant interaction
	Epinephrine	50ns	2.65 Å	4.0 Å	Insignificant interaction
	Azacitidine	50ns	3 Å	4.5 Å	Phe486	Phe486,asn487	Phe486,asn487
	Pirbuterol	50ns	3.1 Å	7 Å	Glu340	Glu340
Grid 4	Diosmin	50ns	2.15 Å	3.1 Å	Tyr489
	Mitoxantrone	50ns	2.5 Å	3.0 Å	Arg403,gln498,asn501	Asn501,gln498,arg403,	Asn501,gln498
	Amikacin	50ns	3.15 Å	3.8 Å	Tyr495,arg403,gly 496,glu484	Glu484,ser494,tyr495,gly 496,gln498,asn501	Asn501,gln498,glu484
	Cangrelor	50ns	3.6 Å	1.2 Å	Arg408,lys417	Arg403,arg408,lys417,	Lys417
	Fenoterol	50ns	3.95 Å	7 Å	Insignificant interaction
	Ribavirin	50ns	2.7 Å	3.2 Å	Insignificant interaction
	Gluconolactone	50ns	2.6 Å	4.7 Å	Insignificant interaction
	Vidarabine	50ns	2.6 Å	1.0 Å	Gly496,gln498,tyr505	Gly496,gln498,tyr505	Gln498
Grid 5	Norepinephrine	50ns	3.25 Å	7.0 Å	Lys458,glu471,asp467,ser469	Lys458,asp467,ser469,glu471
	Miglitol	50ns	3.2 Å	4.1 Å	Insignificant interaction
	Nystatin (anti-fungal)	50ns			Insignificant interaction
	Tenapanor (Used in IBS)	50ns	2.3 Å		Insignificant interaction
	Sodium ascorbate	50ns	2.9 Å	7 Å	Leu455	Leu455, phe 456, gln493	Gln493