Comprehensive screening of potential inhibitors from ZINC15 database for Metallo-L1 Β -Lactamase from Stenotrophomonas maltophilia via in Silico and in vitro approaches

Table 2 Binding affinity, hydrogen bonding, hydrophobic bonding and zinc atom interaction of the top 10 compounds

Compound	Binding Affinity kcal/mol	Hydrogen bond Residue	Hydrophobic bond Residue	ZINC Atom
Compound	Binding Affinity kcal/mol	Hydrogen bond Residue	Hydrophobic bond Residue	ZN-302	ZN-303
ZINC000000616394	-7.3	His181, Ser208	Phe145, Ile149	Ligand, Asp109, His,110, His246	Ligand, His105, His107, His181
ZINC000000393032	-7.6	Ser206, Ser208	Phe145, Ile149, Pro210	Ligand, Asp109, His110, His246	His105. His107, His181
ZINC000634582851	-7.3	Asp109, His246	Trp38, Phe145, Ile149, Pro210	Ligand, Asp109, His110, His246	His105. His107, His181
ZINC000108190035	-7.4	Ser208, His246	Phe145, Ile149, Ala249	Asp109, His110, His246	His105. His107, His181
ZINC000192605700	-7.3	Ser206, Ser208, His246	Phe145, Ile149, Pro210, Ala249	Asp109, His110, His246	His105. His107, His181
ZINC000301829834	-7.4	Asp109, Ser208	Phe145, Ile149, Pro210, His246, Ala249	Asp109, His110, His246	His105. His107, His181
ZINC000007000921	-7.5	Ser208	Tyr32, Trp38, Phe145, Ile149	Asp109, His110, His246	His105. His107, His181
ZINC001242360271	-7.2	Ser208	Trp38, Phe145, Pro210, His246, Ala249	Asp109, His110, His246	His105. His107, His181
ZINC000001718904	-7.2	-	Trp38, Phe145	Asp109, His110, His246	His105. His107, His181
ZINC00742221528	-7.5	Ser206, Ser208	Phe145, Ile149, Pro210, His246, Ala249	Asp109, His110, His246	His105. His107, His181
EDTA (control)	-4.6	Ser206, Ser208, Tyr32	-	Asp109, His110, His246	His105. His107, His181

ISSN: 1471-2180