Basic Study
Copyright ©The Author(s) 2020.
World J Gastroenterol. Dec 7, 2020; 26(45): 7131-7152
Published online Dec 7, 2020. doi: 10.3748/wjg.v26.i45.7131
Table 3 Binding affinity and interaction of nimbolide with different amino-acid residues of zonula occludens 1, nuclear factor of kappa light polypeptide gene enhancer in B-cells and tumor necrosis factor alpha proteins. Binding affinity is represented as Glide score (kcal/moL)
S. No.
Proteins
Nimbolide (CID: 100017)

Glide score (kcal/moL)Hydrogen bondsHydrophobic interaction
1ZO-1 (PDB ID: 2RRM)-9.28Arg 757, Lys 760, Asn 764, Asn 765Ala 623, Pro 710, Lys 760, Leu 761
2NF-κB (PDB ID: 1VKX)-7.62Lys 28, Arg 33, Ser 45Arg 33, Arg 35, Pro 47
3TNF-α (PDB ID: 2TNF) -8.84Lys 98, Tyr 119Ala 96, Pro 117, Ile 118, Tyr 119