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. 2017 Jan 20;13(1):8–16. doi: 10.6026/97320630013008

Table 1. Molecular Docking results of the known inhibitors against MetRsBM .

S. No. Compound ID IUPAC Name G Score (kcal/mol) X-Score (kcal/mol) H Bond Hydrophobic Interactions No. of NB Interactions
1 1415, CID60195001 1-[3-[(3-chloro-5-methoxyphenyl)methylamino]propyl]-3-phenylurea -3.88 -8.66 Gln173, Trp251 Ala32, Tyr35, Lys77, Ala154, Tyr156, Tyr249, Asp285, Ile286, Phe289 44
2 1433 CID60195274 1-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-thiophen-3-ylurea -3.85 -8.03 Lys77, Trp251 Ala32, Ile33, Tyr35, Asp152, Ala154, Tyr156, Gln173, Tyr249, Phe289 33
3 1312, CID18353708 2-[3-[(3,5-dichlorophenyl)methylamino]propylamino]-1H-quinolin-4-one -3.17 -8.3 His44, Lys77, Asp285, Ala32, Tyr35, Glu47, Gln173, Trp251, Ile286, Phe289 30