About: The Root Mean Square Deviation (RMSD) plots all complexes over the course of 100 ns simulation. ZINC961 in green, ZINC2309 in blue and ZINC2991 in yellow

2AZ5

Structural insight into TNF-α inhibitors through combining pharmacophore-based virtual screening and molecular dynamic simulation 1

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Details.

Scientist
Hina QaiserORCID Icon,Maria SaeedORCID Icon,Dmitry NerukhORCID Icon &Zaheer Ul-Haq
Protein
Tumor Necrosis Factor-alpha (TNF-α)
Ligand
ZINC05848961, ZINC09402309, ZINC0450299
Simulation Duration
InChIKey
IEMVYYZIDPXVAA-UHFFFAOYSA-N
SMILES
CC1=C(C=CC(=C1)NC(=O)COC(=O)C2=NC3=CC=CC=C3C=C2)Br
Molecular Formula
C19H15BrN2O3
Protein Details
Tumor necrosis factor alpha (TNF-α) is a cytokine that has pleiotropic effects on various cell types. It has been identified as a major regulator of inflammatory responses and is known to be involved in the pathogenesis of some inflammatory and autoimmune diseases
Ligand Details
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