The data set was prepared based on an extensive literature survey taking IC50 values of in-vitro enzyme inhibition assays against XO and HMGR by various secondary metabolites. Based on IC50 values, sixteen plant- and fungus-based secondary metabolites (Tables 1 and and22) were chosen for the ligand-protein docking study. The docking study was performed against commercial drugs such as atorvastatin, simvastatin, lovastatin, and pravastatin for HMGR. On the other hand, commercial drugs such as allopurinol, febuxostat, topiroxostat, and probenecid were used for molecular docking studies with XO. The structures of the ligand molecules and the control drugs of both enzymes were retrieved from the PubChem database [38] and verified from SciFinder. The structures were retrieved in SDF format and were converted to PDB and MOL2 format using Discovery Studio Visualizer 4.0 software. The structure and complete chemical properties, torsional energy, van der Waals potential energy, electrostatic energy, weight, log P, total polar surface area (TPSA), donor atoms, and acceptor atoms of the ligands were listed (Supplementary Table 4S) by the help of MOE Module [39].

GOLD Fitness score and Protein-Ligand Interactions of Protein ID: 1N5X with XO Inhibitors

Glu 802

Asn 768

Phe 914

Ser 876

2.1

2.7

-

2.8

Thr 1010

Ala 1079

Phe 798

Phe 914

1.9

2.4

2.5

-

Arg 880

Phe 914

3.2

-

Phe 914

Glu 1261

Thr 1010

Arg 880

-

2.0

3.0

2.4/3.2

Thr1010

Ala 1079

Phe 914

Ser 876

Asp 872

Asn 768

Lys 771

2.90/3.00 3.00

2.8

-

2.9

3

2.5

Ser 876

Thr 1010

Arg 880

Phe 914

3

1.6

2.90/2.90

2.9

Arg 880

Phe 914

2.9/2.7

-

GOLD Fitness score and Protein-Ligand Interactions of Protein ID: 1HWK with HMGR Inhibitors

Lys A691

Gly B560

Lys B735

Arg A590

Asp A690

3.1

2.8

3.2

2.9

1.7/3.3

Asn A658

Val A805

2.5

2.4

Lys A691

Asp A690

Arg A590

Lys B735

Leu B857

2.8

2.10/ 3.30

2.7

3.1

2.2

Asn A658

Ser A661

2.6

2.3

Asp A690

Gly B560

Thr B558

1.3

3.2

2.2

Arg A590

Asn B755

2.7

3.0

Arg A590

Lys A692

Lys B735

2.5

2.9

2.8

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