Research Article
Identification of Effective and Nonpromiscuous Antidiabetic Drug Molecules from Penicillium Species
Table 1
Results of Molecular Docking analysis of fungal metabolite compounds with TXNIP.
| S. no. | Compound name | PubChem /ChEBI IDs | Binding interactions | Bond distance (A°) | Binding energy (Kcal/mol) |
| 1 | Phenidone (1-phenylpyraactzolidin-3-one) | CID_7090 | 0 | 0 | −5.2 | 2 | Asperphenamate | CID_173952 | N1—Lys115 (A): O N2—Met57 (A): O | 3.10 3.21 | −8.3 | 3 | Abscisic acid | CID_5280896 | O4—Lys115 (A): O O3—Met57 (A): O | 3.20 3.09 | −6.0 | 4 | Benzomalvin B | CID_6443512 | 0 | 0 | −8.4 | 5 | Benzomalvin A | CID_10068406 | 0 | 0 | −9.2 | 6 | Sterenin C | CID_24760620 | O2—Gly119 (A): N O4—Gly119 (A): N O4—Gly119 (A): O | 3.08 3.07 2.80 | −7.6 | 7 | Sterenin A | CID_24760622 | O7—Lys117 (A): O O5—Gly19 (A): O | 3.30 3.02 | −7.5 | 8 | 6′-O-Desmethylterphenyllin | CID_53262748 | 0 | 0 | −7.0 | 9 | Chermesinone A | CID_53355009 | O4—Gln65: NE2 | 3.21 | −6.4 | 10 | 2-Methoxy-4,5-dihydroxybenzaldehyde | CID_54536672 | O1—Gln81: NE2 O4—Lys96: O O3—Asn95: OD1 | 3.13 2.77 2.91 | −4.6 | 11 | Sterenin K | CID_77461067 | O8—Tyr123: O O7—Tyr123: N O6—Glu144: OE1 O5—Phe114: O | 2.73 3.17 3.28 3.25 | −7.8 | 12 | Sterenin L | CID_77461068 | O8—Phe114: N O8—Gly111: O | 2.98 2.94 | −7.9 | 13 | Sterenin M | CID_77461069 | O5—Thr112: O | 2.97 | −7.9 | 14 | Pinazaphilone A | CID_122182011 | O5—Met57: N O5—Met57: O | 2.96 2.88 | −8.1 | 15 | Pinazaphilone B | CID_122182012 | O7—Phe114: O O7—Thr112: O O6—Thr112: O | 3.33 3.24 2.89 | −8.1 | 16 | Leucomelone | CID_135457360 | O5—Phe114: O | 2.81 | −7.2 | 17 | Ascosalitoxin | ChEBI:2870 | 0 | 0 | −5.6 | 18 | Cromakalim | ChEBI:3921 | N13—Phe114: O N7—Gly119: O O22—Gly119: O O22—Gly119: N
| 3.24 2.80 2.70 3.02 | −7.2 | 19 | Hydroxy-abscisic acid (7′-hydroxy-abscisic acid) | ChEBI:20805 | O16—Met57: O | 3.01 | −5.4 | 20 | (−)-cis-Clavicipitic acid | ChEBI:48269 | 0 | 0 | −6.5 | 21 | (7R,8R)-α-Diversonolic ester | ChEBI:68225 | O6—Gly119: O O6—Gly119: N | 3.06 2.86 | −6.9 | 22 | Albonoursin | ChEBI:71609 | 0 | 0 | −6.5 |
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