Table 5.

Some structural and functional details of the selected bacterial and fungal proteins used for molecular docking studies with TQ. The binding energy of each TQ-ligand complex is also given, as calculated from the Autodock Vina molecular docking tool.

#	Target Proteins	PDB ID	Source Organism	Function	Reference	Binding Energy from Docking (kcal/mol)
Bacterial Protein Targets
1	Alanine racemase (Alr)	2SFP	Geobacillus stearothermophilus	Cell wall synthesis	[16]	−6.5
2	D-alanyl-D-alanine synthetase (Ddl)	2ZDQ	Thermus thermophilus	Cell wall synthesis	[16]	−7.8
3	Penicillin-binding protein 3 (PBP3)	3VSL	Methicillin-Resistant Staphylococcus aureus	Cell wall synthesis	[17]	−5.2
4	Transcriptional regulator (TcaR)	3KP3	Staphylococcus epidermidis RP62A	Protein biosynthesis	[18]	−6.2
5	Penicillin-binding protein 1a (PBP1a)	3UDI	Acinetobacter baumannii	Cell wall synthesis	[16]	−6.7
6	Dihydrofolate reductase (DHFR)	3SRW	Staphylococcus aureus	Metabolite synthesis	[16]	−6.3
7	Dihydropteroate synthetase (DHPS)	2VEG	Streptococcus pneumoniae	Metabolite synthesis	[16]	−5.2
8	DNA gyrase subunit B	3TTZ	Staphylococcus aureus	Nucleic acid synthesis	[16]	−5.5
9	Topoisomerase IV (TopoIV)	3RAE	Streptococcus pneumoniae	Nucleic acid synthesis	[16]	−5.5
10	Sortase A	2MLM	Staphylococcus aureus CA-347	(1) Attach proteins to the cell wall and (2) join proteins together to construct pili.	[19]	−5.7
11	Glycerol phosphate lipoteichoic acid synthase 2	2W8D	Bacillus subtilis	Teichoic acid synthesis	[20]	−6.7
12	Nitroreductase family protein	1YWQ	Bacillus cereus ATCC 14579	Reduction of nitrogen-containing compounds	[21]	−4.7
13	HTH-type transcriptional regulator mgrA	2BV6	Staphylococcus aureus	Protein biosynthesis	[22]	−5.6
14	Isoleucyl-tRNA synthetase (IleRS)	1QU3	Staphylococcus aureus	Protein biosynthesis	[23]	−7.3 *
15	Glutamyl-tRNA(Gln) amidotransferase subunit A	2G5H	Staphylococcus aureus	Protein biosynthesis	[24]	−6.1
16	Spore Coat Polysaccharide Biosynthesis Protein SPSA	1H7L	Bacillus subtilis	Spore coat biogenesis	[25]	−4.9
17	Teichoic acid biosynthesis protein F	3L7L	Staphylococcus epidermidis RP62A	Teichoic acid biosynthesis	[26]	−5.9
18	Transcriptional regulator qacR	1RKW	Staphylococcus aureus	Negative regulation of transcription	[27]	−7.2
19	YcgJ protein	2GLU	Bacillus subtilis	Methyltransferase activity	To be published	−5.7
20	6-Phosphogluconate Dehydrogenase (Decarboxylating)	2IZ0	Lactococcus lactis	Involved in the production of ribulose 5-phosphate, which is used in nucleotide synthesis	[28]	−5.6
Fungal Protein Targets
1	Sterol 14-alpha demethylase (CYP51B)	5FRB	Aspergillus fumigatus	Sterol biosynthesis	[29]	−6.8
2	UDP-N-acetylglucosamine pyrophosphorylase	6TN3	Aspergillus fumigatus Af293	Cell wall synthesis	[30]	−5
3	Aspergillus niger xylanase-I	1T6G	Aspergillus niger	Cell wall metabolism	[31]	−5.4
4	Dihydrofolate reductase (DHFR)	4HOF	Candida albicans	Metabolite synthesis	[19]	−5.9
5	Aspartic protease	3Q70	Candida albicans	Virulence factor	[19]	−5.3
6	N-myristoyltransferase	1IYL	Candida albicans	Protein biosynthesis	[19]	−7.2
7	Geranylgeranyltransferase type-1 subunit alpha	3DRA	Candida albicans	Metabolite synthesis	[32]	−7.6 *
8	Sterol 14-alpha demethylase (CYP51)	5TZ1	Candida albicans	Sterol biosynthesis	[33]	−6.3
9	Glucoamylase-471	1GAH	Aspergillus awamori	Involved in the hydrolysis of starch	[34]	−6.8
10	NADPH-dependent D-xylose reductase	1MI3	Candida tenuis	Involved in hydrolase activity, hydrolyzing O-glycosyl compounds	[35]	−7.5

* The lowest energy docked conformations did not bind in the reported binding site region. Therefore, these ligands were not considered for further detailed study.