Comparison of input compound with datest compounds

Figure 1#

Beta-Carotene

A B

C D

Figure 1# (A) Shows the structure of ligand Beta-Carotene. (B) 2D structure of Complex. (C) structure
showing hydrogen bonding with residue (D) 3D structure of complex
Comparison of input compound with datest compounds

Figure 2#

Co-Enzyme Q10

A B

C D

Figure 2# (A) Shows the structure of ligand Co-Enzyme Q10. (B) 2D structure of Complex. (C) structure
showing hydrogen bonding with residue (D) 3D structure of complex
Comparison of input compound with datest compounds

Figure 3#

Ellaic Acid

A B

C D

Figure 3# (A) Shows the structure of ligand Ellaic Acid. (B) 2D structure of Complex. (C) structure
showing hydrogen bonding with residue (D) 3D structure of complex
Comparison of input compound with datest compounds

Fiqure 4#

Vitamin C

A B

C D

Figure 4# (A) Shows the structure of ligand Vitamin C.(B) 2D structure of Complex. (C) structure showing
hydrogen bonding with residue (D) 3D structure of complex.

Docking Result:

Table 1#

Compound name Binding Affinity Rmsd/ub rmsd/lb

ministructure_Beta-Carotene -9.5 0 0
ministructure_Co-enzyme_Q10 -7.6 0 0
ministructure_Ellaic_Acid -9.3 0 0
ministructure_Vitamin_C -7.1 0 0
Comparison of input compound with datest compounds

Prediction of toxicity of ligand beta-carotene:

Table 2#

Name Beta carotene

Molweight 536.87

Number of hydrogen bond acceptors 56

Number of hydrogen bond donors 0

Number of atoms 96

Number of bonds 97

Number of rotable bonds 10

Molecular refractivity 184.43

Topological Polar Surface Area 0

octanol/water partition coefficient(logP) 12.61

Table 2# shows the molweght of beta carotene 536.87 and also show the number of hydrogen
bonds donor and receptor.

Table 3#

Classification Target Shorthand Prediction Probability

Organ toxicity Hepatotoxicity dili Inactive 0.85
Toxicity end Carcinogenicity carcino 0.86
Inactive
points
Toxicity end Immunotoxicity immuno 0.88
Inactive
points
Toxicity end Cytotoxicity mutagen Active 0.71
points
Table 3# shows the organ toxicity, carcnogenecity, immunotoxicity and cytotoxicity of beta caroten

Comparison of input compound with datest compound

Comparison of input compound with datest compounds

Molecular Simulation by IMODE Server

Comparison of input compound with datest compounds
Comparison of input compound with datest compounds