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