Title : Structure-based 3D-Pharmacophore modeling to discover novel interleukin 6 inhibitors: An in silico screening, molecular dynamics simulations and binding free energy calculations.

Pub. Date : 2022

PMID : 35385549






2 Functional Relationships(s)
Download
Sentence
Compound Name
Protein Name
Organism
1 Based on the stability of the complexes, the high interactions rate of each ligand with the key residues of IL-6/IL-6Ralpha, and the low binding free energy calculation, two compounds ZINC83804241 and ZINC02997430, were identified as the most potential IL-6 inhibitor candidates. zinc02997430 interleukin 6 Homo sapiens
2 Based on the stability of the complexes, the high interactions rate of each ligand with the key residues of IL-6/IL-6Ralpha, and the low binding free energy calculation, two compounds ZINC83804241 and ZINC02997430, were identified as the most potential IL-6 inhibitor candidates. zinc02997430 interleukin 6 Homo sapiens