Table 1 Drug likeness analysis of the top 20 metabolites showing a superior Docking score than the standard meropenem.
Sr No. | Metabolite | Docking score (kcal/mol) | Lipinski | Ghose | Veber | Egan | Muegge | Bioavailability Score |
|---|---|---|---|---|---|---|---|---|
1. | Emerixanthone D | −6.76 | Yes; 0 violation | No; 2 violations: MW > 480, MR > 130 | Yes | Yes | Yes | 0.55 |
2. | Peniciaculin A | −6.65 | Yes; 1 violation: MLOGP > 4.15 | No; 2 violations: WLOGP > 5.6, MR > 130 | Yes | No; 1 violation: WLOGP > 5.88 | No; 1 violation: XLOGP3 > 5 | 0.55 |
3. | 8-O-4-dehydrodiferulic acid | −6.59 | Yes; 0 violation | Yes | Yes | Yes | Yes | 0.56 |
4. | 5-epi-asperdichrome | −6.55 | No; 2 violations: MW > 500, NorO > 10 | No; 3 violations: MW > 480, MR > 130, #atoms > 70 | No; 1 violation: TPSA > 140 | No; 1 violation: TPSA > 131.6 | No; 3violations: MW > 600, TPSA > 150, H-acc > 10 | 0.11 |
5. | Emerixanthone B | −6.45 | Yes; 0 violation | Yes | Yes | Yes | Yes | 0.55 |
6. | Nigrospoxydon B | −6.36 | Yes; 0 violation | Yes | No; 1 violation: Rotors > 10 | No; 1 violation: TPSA > 131.6 | Yes | 0.55 |
7. | Phomaether A | −6.23 | Yes; 0 violation | Yes | Yes | No; 1 violation: TPSA > 131.6 | Yes | 0.55 |
8. | Trichaspside B | −6.20 | Yes; 0 violation | Yes | Yes | Yes | Yes | 0.55 |
9. | Sclerotiotide M | −6.15 | Yes; 0 violation | No; 1 violation: WLOGP<−0.4 | Yes | No; 1 violation: TPSA > 131.6 | Yes | 0.56 |
10. | Aspergixanthone A | −6.14 | Yes; 1 violation: MW > 500 | No; 2 violations: MW > 480, MR > 130 | Yes | No; 1 violation: TPSA > 131.6 | Yes | 0.55 |
11. | Emerixanthone C | −6.13 | Yes; 0 violation | No; 1 violation: MR > 130 | Yes | Yes | Yes | 0.55 |
12. | Alterporriol C | −6.13 | No; 3 violations: MW > 500, NorO > 10, NHorOH > 5 | No; 3 violations: MW > 480, MR > 130, #atoms > 70 | No; 1 violation: TPSA > 140 | No; 1 violation: TPSA > 131.6 | No; 4violations: MW > 600, TPSA > 150, H-acc > 10, H-don > 5 | 0.17 |
13. | Emerixanthone A | −6.12 | Yes; 0 violation | Yes | Yes | Yes | Yes | 0.55 |
14. | Tajixanthone hydrate | −6.10 | Yes; 0 violation | Yes | Yes | Yes | Yes | 0.55 |
15. | Trichaspside A | −6.08 | Yes; 0 violation | Yes | Yes | Yes | Yes | 0.55 |
16. | Penijanthine D | −6.06 | Yes; 0 violation | No; 4 violations: MW > 480, WLOGP > 5.6, MR > 130, #atoms > 70 | Yes | Yes | No; 1 violation: XLOGP3 > 5 | 0.55 |
17. | Chaetoviridide B | −6.06 | Yes; 1 violation: MW > 500 | No; 2 violations: MW > 480, MR > 130 | No; 1 violation: Rotors > 10 | Yes | Yes | 0.55 |
18. | Paeciloketal A | −6.04 | Yes; 1 violation: MLOGP > 4.15 | No; 4 violations: MW > 480, WLOGP > 5.6, MR > 130, #atoms > 70 | No; 1 violation: Rotors > 10 | No; 1 violation: WLOGP > 5.88 | No; 1 violation: XLOGP3 > 5 | 0.55 |
19. | Expansol D | −6.03 | Yes; 1 violation: MLOGP > 4.15 | No; 3 violations: WLOGP > 5.6, MR > 130, #atoms > 70 | Yes | No; 1 violation: WLOGP > 5.88 | No; 1 violation: XLOGP3 > 5 | 0.55 |
20. | Aspergixanthone–K | −5.99 | Yes; 0 violation | Yes | Yes | Yes | Yes | 0.55 |
