Table 4. Top scoring 10 potential inhibitors from natural product IV dataset against MetRs-BM.

S. No.	Compound ID	Generic Name	G Score (in kcal/mol)	X-Score (kcal/mol)	H Bond	Hydrophobic Interactions	No. of NB Interactions
C1	NSC 278619	Prumycin	-10.55	-6.74	Ile33, Tyr35, Asp72, Gly283	Ala34, Ala32, Glu47, Trp251, Ile286	36
C2	NSC 100858	d-Inositol Kasugamycin	-9.38	-7.62	Gln173, Trp251	Ile33, Tyr35, Gly43, His44, Glu47, Lys77, Asp285, Ile286, Phe289, Phe314	36
C3	NSC 256942	Epirubicin	-8.66	-8.71	His41, Glu47, Lys77, Gly283	Ala32, Ala34, His44, Asp152, Gln173, Trp251, Asp285, Ile286, Phe289, Phe314	61
C4	NSC 82151	Daunorubicin	-7.86	-9.24	Glu47	Ala32, Tyr35, Asn37, His41, His44, Lys77, Asp152, Gln173, Trp251, Gly283, Aps285, Ile286, Phe289, Phe314	55
C5	NSC 5159	Chartreusin	-7.27	-9.43	Lys77, Gln173	Ala32, Ile33, Ala34, Tyr35, Gly43, His44, Glu47, Arg151, Trp251, Aps285, Ile286,	57
C6	NSC 32944	(-)-Cephaeline, dihydrochloride	-7.22	-9	Lys77	Ala32, Ile33, Ala34, His41, Gly43, His44, Glu47, Asp152, Gln173, Trp251, Aps285, Ile286, Phe314	53
C7	NSC 2080	Melezitose	-6.95	-6.87	Tyr35, Asn37, Lys77, Gln173, Asp285	Ala32, Ala34, His44, Ile286	34
C8	NSC 105827	Thiosangivamycin	-6.28	-7.04	His44, Gln173, Trp251	Ala32, Tyr35, Lys77, Asp285, Ile286, Phe289	24
C9	NSC 407308	Sakuranin	-6.14	-8.57	Glu47, Asp152	Ala32, Ile33, Ala34, Tyr35, Gly43, His44, Lys77, Gln173, Trp251, Ile286, Phe289, His312, Phe314	54
C10	NSC 12865		-6	-7.46	Asp285	32, Ile33, Ala34, Tyr35, Trp251, Phe314	38