Table 5. Interactions of top ligands and the binding pocket of the three protein targets MMP-1 (PDB: 966C), MMP-3 (PDB: 1G4K) and MMP-9 (PDB: 2OW0)

Target	Compounds	Hydrogen bonds	Hydrophobic interactions
MMP-1	Mulberrofuran H	Glu219, Pro238, Tyr237	Leu181, Arg214, Val215, His218, Leu235, Thr241
	Mulberroside C	Leu181, Ala182, Glu219, Thr241	Arg214, Val215, His218, Leu235, Tyr240
	Kuwanon S	Ala182, Arg214, Ala234, Tyr237	Tyr210, Tyr240, Thr241
	Moracin C	Glu219, Ala234, Tyr237	Leu181, Arg214, Val215, His218, His228
MMP-9	Mulberrofuran H	Val398, Pro421	Leu188, Leu397, His401, His405, His411, Leu418, Tyr423
	Mulberroside C	Gly186, Ala189, Gln402, Pro421, Thr426	Leu188, Val398, His401
	Kuwanon S	Ala189, Tyr420, Met422	His401, His411
	Moracin C	Ala417	His401, Tyr423
MMP-3	Mulberrofuran H	Glu202, Pro221	Leu164, Leu197, Val198, His201, His205, Leu218, His224
	Mulberrofuran Y	Glu202	Asn162, Val163, Ala165, Leu164, Val198, His201, His211,
	Kuwanon S	Pro221	Leu164, His201, Leu218, Tyr223, His224
	Moracin C	Glu202, Tyr220	Leu164, His201, His211, Leu218
	Cudraflavone B	Leu164, Ala165, Glu202, Tyr223	Leu164, Val198, His201, Tyr223
	Morusinol	Ala165, Leu164, Glu202, Tyr223	Leu197, Val198, His201, His205, His211, Leu218, Tyr223