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. 2022 Jan 5;12(2):1105–1120. doi: 10.1039/d1ra07594b

Shows the binding energy (kcal mol−1) and interaction parameters of Ag, SnO2, and Ag–Sn/SnO2 NPs associated with different interacting molecular targets.

Sr. No. Organism name/PDB-ID molecular target Ligand Binding energy (kcal mol−1) Inhibition constant Amino acid/hydrogen bond Interacting residues
1 E. coli (LpfD) PDB-ID: 5AFO Ag −1.48 82.04 mM — HIS322, SER275, ASP274, LEU239, SER238
SnO2 −3.58 2.37 mM — TYR95, LYS130, GLY128
Ag–Sn/SnO2 −5.71 65.78 μM — LYS109, PHE106, VAL102, GLN103
2 A. baumannii (RstA) PDB-ID: 5 E3J Ag −1.73 53.94 mM — THR23, ALA20, ILE12, VAL56,VAL13,GLU14, ASP58, LEU84
SnO2 −3.90 1.39 mM — ILE12, VAL56
Ag–Sn/SnO2 −7.01 7.29 μM ALA106 (2.108 Å) VAL109, ALA106, GLN93, TYR104, VAL105
3 K. pneumonia (FosA) PDB-ID: 5WEW Ag −1.48 82.78 mM — LEU114, ILE72, PHE70, SER71, MET28, CYS42
SnO2 −3.60 2.31 mM LYS111 (1.914 Å) LYS111, THR66, HIS110
Ag–Sn/SnO2 −6.51 17.05 μM ARG55 (2.183 Å), HIS110 (1.746 Å) ARG55, HIS110, THR58, LYS111, TYR66, SER63, THR66
4 P. aeruginosa (PqsR) PDB-ID: 4JVI Ag −1.64 63.28 mM — SER205, GLN203, HIS204, LEU208, ASP150, ASP131, SER199, SER201
SnO2 −3.92 1.33 mM ILE155 (1.766 Å) LYS154, ILE155, GLN160, TYR270
Ag–Sn/SnO2 −7.50 3.16 μM LEU197 (2.073 Å) TYR258, ALA168, ILE263, GLN194, VAL211, LEU197, LEU207, SER196
5 C. albicans (Als3) PDB-ID: 4LEB Ag −1.59 68.62 mM — TYR226, VAL119, GLY120, GLY27, PHE117, ARG171
SnO2 −4.04 1.1 mM — TYR255, GLN187
Ag–Sn/SnO2 −6.13 32.02 μM SER159 (2.094 Å) SER159, ASN225, TYR21, THR296
ASN225 (1.986 Å)
C. albicans (Hsp90) PDB-ID: 6CJP Ag −1.63 63.89 mM — LEU176, ASN40, THR174, ILE80, ASP82, ALA41, ARG81, ILE67
SnO2 −4.14 926.71 μM ILE99 (2.024 Å) ILE99
Ag–Sn/SnO2 −7.47 3.35 μM THR12 (1.811 Å) THR160, PHE159, TRP151, VAL161, THR12, HIS9, VAL93, LYS89, THR8
Candida albicans (Cyp51) PDB-ID: 5V5Z Ag −1.74 53.47 mM — SER361, PRO424, THR365, PHE422, LEU323, LEU329, VAL332, ILE333
SnO2 −4.09 1.01 mM HIS468 (1.894 Å) ARG467, VAL112, HIS468, ALA114
Ag–Sn/SnO2 −7.71 2.22 μM ARG381 (2.189 Å) LYS143, HIS468, TYR132, ARG381, PHE105, GLY465, GLY464, ILE471, ILE304