Table 1.
Compounds pose at the furin active site with their binding energy (B.E., kcal/mol) and medicinal properties.
| Compounds | B.E. | Residues interacting at active site | Medicinal importance | Ref. |
|---|---|---|---|---|
| Limonin | −8.7 | ASN295, ARG298, GLU299, THR365, ASP259, ASP258, TRP328, GLY296. | Anti-viral properties, Inhibiting HIV-I, HTLV-I replication, and inhibiting proliferation of colon cancer cell. | 36,37 |
| Eribulin | −8.6 | ASN295, ASP191, ASN190, ARG193, ASP259, HIS194, SER368, ARG197 | Anticancer agent, treats breast cancer and liposarcoma. | 38 |
| Pedunculagin | −8.5 | ASN295, HIS194, ASP258, GLU299, GLY296, TRP328, SER368, ARG193 | Carbonic anhydrase inhibitor, anti-human myelogenous leukemia. | 39,40 |
| Maytansine | −8.4 | HIS194, ASN295, TRP328, THR365, HIS364, ARG193, ASP191 | Cytotoxic agent, microtubules inhibitor. | 41 |
| Bevirimat | −8.1 | HIS194, ASN295, TRP328, THR365, HIS364, ARG193 | HIV gap protein inhibitor in development of maturation, protease inhibitor. | 42 |
| Ellagic Acid | −8.0 | HIS194, SER368, ASN295, THR365, HIS364, ARG197, ARG193, ASP191. | Antioxidant agent. | 43 |
| Glycyrrhetinic acid | −8.0 | HIS194, SER368, THR365, HIS364, ASN295, TRP328, ASP258, ARG193. | Suppressed NF-κB activation in TNF-α-induced hepatocytes | 44 |
| Gedunin | −7.8 | ASN295, THR365, ARG298, GLU299, GLY296, ASP259. | Hsp90 inhibitor, Under investigation as anti-cancer agent and antimalarial activity. | 45 |
| Limonin glucoside | −7.8 | ASN295, TRP328, SER368, ASP258, HIS194, ARG298, ARG193, ARG197. | Decreases liver enzymes expression associated with chronic inflammatory disease. | 46 |
| Epigallocatechin | −7.7 | HIS194, ASP191, HIS364, SER368, ASN295, MET189, ARG193, ASN190. | Potential nutraceutical agent. | 47 |
| Betulinic acid | −7.2 | ASN295, HIS194, TRP328, GLY366, ASP258, ARG298, GLU257, SER368. | Potential agent against cancer and HIV infection. | 48 |
| Epicatechin | −7.1 | HIS194, SER368, ASP191, HIS364, THR365, MET189, ASN190, ARG197. | Antioxidant. | 49 |