Table 3: Shows interactions of all ligands’ atoms with amino acid residues in the binding site of CYP2E1 after molecular docking.

Compound Name

H-Bond

Hydrophobic Interactions

Other Interactions

cis,cis-linoleic acid

 

Leu 296, Asn 367, Val 364, Arg 126, Asp 295, Leu 447, Gln 358, Ile 361, Leu 363, Val 364, Leu 368, The 307, Pro 429, Phe 430, Ser 431, Thr 303, Leu 393, Gly 439, Ala 438, Cys 437, Val 436, Arg 435, Arg 100, Ile 114, Ile 115.

 

3-hydroxydecanoic acid

 

 

Leu 447, Ala 443, Thr 307, Thr 304, Thr 303, Gln 358, Leu 363, Val 364, Pro 429, Phe 430, Leu 368, Cys 437.

 

n-pentadecanoic acid

Arg 126, Arg 100, Trp 122, Arg 435.

Leu 447, Ala 443, Thr 307, Thr 304, Thr 303, Gln 358, Pro 429, Phe 430, Ser 431, Ile 115, Ile 114, Val 436, Cys 437, Ala 438, Leu 368, Leu 393, Asn 367, Val 364, Leu 363.

 

 

palmitic acid

Thr 307, Thr 304, Thr 303, Asn367

Leu 447, Ala 443, Thr 307, Thr 304, Thr 303, Gln 358, Leu 363, Val 364, Asn 367, Leu 368, Pro 429, Phe 430, Ser 431, Leu 393, Arg 100, Arg 435, Val 436, Cys437, Ala 438, Arg 126, Ile115, Ile 114, Ala 299.

 

3,5-dihydroxy-6-methyl-2,3-dihydro-4H-pyran-4-one

Arg 435

Pro 429, Phe 430, Ser 431, Leu 393, Val 364, Asn 367, Leu 368, Hip 370, Arg 100, Arg 435, Val 436, Cys 437, Ala 438.

 

Resveratrol

His 1345

 

Leu 393, Hip370, Leu 368, Asn 367, Ser 431, Phe 430, Pro 429, Val 364, Leu 363, Ile 361, Gln 358, Leu 447, Thr 307, Ala 443, Thr 304, Thr 303, Cys437.