Homology modeling and docking study of chalcone synthase gene (CfCHS) from Coleus forskohlii

Figures & data

Figure 1. Ligands of CfCHS. Structure of 25 ligands used in docking study of CfCHS in this study.

Figure 2. Protein model and stereochemical study of CfCHS. (a) The predicted tertiary structure of CfCHS. The catalytic residues (Cys164, His304, and Asn337) and two highly conserved residues (Phe 216 and Phe 266) are indicated. (b) Ramachandran plot of CfCHS. The plot calculations on the 3D models of C. forskohlii CfCHS proteins were computed with the PROCHECK server. Most favored regions are colored red (A, B, L), additional allowed (a, b, l, p), generously allowed (a, b, l, p), and disallowed regions are indicated as yellow, light yellow, and white regions, respectively.

Table 1. Docking score of ligands on modeled structure of CfCHS

S. No.	Ligands	Docking score
1	Tr_cinnamoyl-CoA	−9.207
2	Tr_2-carbamoylbenzoyl-CoA	−8.578
3	Tr_benzoyl-CoA	−8.487
4	Tr_5-hydroxyfeuryl-CoA	−7.724
5	Tr_isobutyryl-CoA	−7.224
6	Tr_caffeoyl-CoA	−7.056
7	Tr_p-coumaroyl-CoA	−6.893
8	Tr_N-methyl anthanioyl-CoA	−6.888
9	Tr_6-carbamoyl-2-naphthoyl-CoA	−6.524
10	Tr_butyryl-CoA	−6.451
11	Tr_acetoacetyl-CoA	−6.336
12	Tr_malonyl-CoA	−6.03
13	Tr_3-carbamoyl picolinoyl-CoA	−5.868
14	Tr_isovaleryl-CoA	−5.838
15	Tr_lauroyl-CoA	−5.706
16	Tr_sinapoyl-CoA	−5.602
17	Tr_feruloyl-CoA	−5.597
18	Tr_methylcrotonyl-CoA	−5.418
19	Tr_acetyl-CoA	−5.132
20	Tr_3-carbamoyl-2-naphthoyl-CoA	−4.825
21	Tr_Lauroyl CoA	−4.694
22	Tr_octanoyl-CoA	−4.592
23	Tr_4-carbamoylbenzoyl-CoA	−4.399
24	Tr_hexanoyl-CoA	−4.346
25	Tr_stearoyl-CoA	−2.837

Figure 3. Molecular docking study of CfCHS. Diagram showing (a) Tr_Cinnamoyl CoA, (b) Tr_2-Carbamoylbenzoyl CoA, (c) Tr_Benzoyl CoA, and (d) Tr_p-Coumaroyl CoA docked into the proposed binding pockets of CfCHS.

Figure 4. 2D representation of ligand interaction of CfCHS. 2D representation of ligand interaction of CfCHS; (a) Tr_Cinnamoyl CoA, (b) 2-Carbamoylbenzoyl CoA, (c) Tr_Benzoyl CoA, and (d) Tr_p-Coumaroyl CoA. Arrow indicates the interaction between ligands and respective amino acids.