Regulatory-Approved Antidiabetic Drugs (n = 19)

Standardized comparator set processed through an identical RDKit cheminformatics pipeline to benchmark African natural products.

Comparative PCA Plots
Lipinski Ro5 Pass Rate
89.5% vs 67.2% for African NP
Veber Filter Pass Rate
84.2% vs 73.1% for African NP
Ghose Filter Pass Rate
78.9% vs 52.2% for African NP
Mean QED Score
0.57 vs 0.46 for African NP
2D Struct Approved Drug Name Therapeutic Class MW (g/mol) LogP TPSA (Ų) HBD / HBA QED Score Ro5 Status PubChem
Metformin
Metformin XZWYZXLIPXDOLR-UHFFFAOYSA-N Biguanide 129.2 -1.24 91.5 3 / 1
0.28
Pass CID: 4091
Sitagliptin
Sitagliptin MFFMDFFZMYYVKS-SECBINFHSA-N DPP-4 Inhibitor 407.3 2.02 77.0 1 / 4
0.62
Pass CID: 4369359
Saxagliptin
Saxagliptin QGJUIPDUBHWZPV-SGTAVMJGSA-N DPP-4 Inhibitor 315.4 1.16 90.4 2 / 4
0.80
Pass CID: 11243969
Linagliptin
Linagliptin LTXREWYXXSTFRX-QGZVFWFLSA-N DPP-4 Inhibitor 472.6 1.15 116.9 1 / 7
0.44
Pass CID: 10096344
Alogliptin
Alogliptin ZSBOMTDTBDDKMP-OAHLLOKOSA-N DPP-4 Inhibitor 339.4 0.39 97.1 1 / 5
0.87
Pass CID: 11450633
Empagliflozin
Empagliflozin OBWASQILIWPZMG-QZMOQZSNSA-N SGLT2 Inhibitor 450.9 1.61 108.6 4 / 7
0.53
Pass CID: 11949646
Dapagliflozin
Dapagliflozin JVHXJTBJCFBINQ-ADAARDCZSA-N SGLT2 Inhibitor 408.9 1.84 99.4 4 / 6
0.58
Pass CID: 9887712
Canagliflozin
Canagliflozin XTNGUQKDFGDXSJ-ZXGKGEBGSA-N SGLT2 Inhibitor 444.5 2.97 90.2 4 / 6
0.49
Pass CID: 24812758
Pioglitazone
Pioglitazone HYAFETHFCAUJAY-UHFFFAOYSA-N Thiazolidinedione 356.4 3.16 68.3 1 / 5
0.83
Pass CID: 4829
Rosiglitazone
Rosiglitazone YASAKCUCGLMORW-UHFFFAOYSA-N Thiazolidinedione 357.4 2.49 71.5 1 / 6
0.82
Pass CID: 77999
Glibenclamide
Glibenclamide ZNNLBTZKUZBEKO-UHFFFAOYSA-N Sulfonylurea 494.0 3.64 113.6 3 / 5
0.52
Pass CID: 3488
Glimepiride
Glimepiride WIGIZIANZCJQQY-UHFFFAOYSA-N Sulfonylurea 490.6 3.07 124.7 3 / 5
0.54
Pass CID: 3476
Glipizide
Glipizide ZJJXGWJIGJFDTL-UHFFFAOYSA-N Sulfonylurea 445.5 2.08 130.2 3 / 6
0.60
Pass CID: 3478
Gliclazide
Gliclazide BOVGTQGAOIONJV-UHFFFAOYSA-N Sulfonylurea 323.4 1.63 78.5 2 / 4
0.89
Pass CID: 3475
Acarbose
Acarbose CEMXHAPUFJOOSV-XGWNLRGSSA-N Alpha-glucosidase Inhibitor 645.6 -8.72 329.0 14 / 19
0.07
Fail CID: 41774
Miglitol
Miglitol IBAQFPQHRJAVAV-ULAWRXDQSA-N Alpha-glucosidase Inhibitor 207.2 -3.26 104.4 5 / 6
0.33
Pass CID: 441314
Voglibose
Voglibose FZNCGRZWXLXZSZ-CIQUZCHMSA-N Alpha-glucosidase Inhibitor 267.3 -4.49 153.6 8 / 8
0.25
Pass CID: 444020
Repaglinide
Repaglinide FAEKWTJYAYMJKF-QHCPKHFHSA-N Meglitinide 452.6 5.22 78.9 2 / 4
0.52
Pass CID: 65981
Nateglinide
Nateglinide OELFLUMRDSZNSF-OFLPRAFFSA-N Meglitinide 317.4 3.26 66.4 2 / 2
0.85
Pass CID: 5311309
Cheminformatics Benchmark Methodology

As detailed in the project manuscript, all 19 approved therapeutics were processed through the exact same RDKit pipeline as the African natural products: structures were canonicalized, explicit stereochemistry resolved, and 11 molecular descriptors computed under uniform computational standards.

While synthetic approved drugs achieve higher Lipinski pass rates (89.5% vs 67.2%), the natural products of AfroDiabDB exhibit greater scaffold diversity, higher fraction of sp3 carbons (CSP3), and broader coverage of chemical space, establishing them as valuable starting points for novel antidiabetic pharmacophores.