Authors :
Deeksha Kaloni, Archana Tiwari, Sagarika Biswas
Volume/Issue :
Volume 4 - 2019, Issue 10 - October
Google Scholar :
https://goo.gl/DF9R4u
Scribd :
https://bit.ly/2Bqlkb6
Abstract :
Rheumatoid arthritis is a chronic
inflammatory disease that affects multiple joints. Tumor
necrosis factor (TNF-α) is believed to be the major culprit
involved in the progression of inflammation. In the
present study, we investigated the phytochemicals of Aloe
vera as antagonist for TNF-α using in-silico approach.
Firstly the 3D structure of human TNF-α (PDB ID: 2az5)
and ligands were retrieved from RCSB PDB and
Pubchem database respectively. The molecular docking
was done using Hex 8.0.0 CUDA server followed by
pharmacological analysis using SwissADME. The study
revealed that Quercetin, Kampferol, Aloe-emodin, and
Emodin have higher affinity for tumor necrosis factor
(TNF-α) satisfying the pharamacological parameter.
Thus, these phytochemicals have therapeutic prospective
to be developed into drug for managing RA.
Keywords :
Rheumatoid Arthritis, Aloe Vera, TNF-Α, Molecular Docking, Flavanoids, Anthraquinones, Pharmacology.
Rheumatoid arthritis is a chronic
inflammatory disease that affects multiple joints. Tumor
necrosis factor (TNF-α) is believed to be the major culprit
involved in the progression of inflammation. In the
present study, we investigated the phytochemicals of Aloe
vera as antagonist for TNF-α using in-silico approach.
Firstly the 3D structure of human TNF-α (PDB ID: 2az5)
and ligands were retrieved from RCSB PDB and
Pubchem database respectively. The molecular docking
was done using Hex 8.0.0 CUDA server followed by
pharmacological analysis using SwissADME. The study
revealed that Quercetin, Kampferol, Aloe-emodin, and
Emodin have higher affinity for tumor necrosis factor
(TNF-α) satisfying the pharamacological parameter.
Thus, these phytochemicals have therapeutic prospective
to be developed into drug for managing RA.
Keywords :
Rheumatoid Arthritis, Aloe Vera, TNF-Α, Molecular Docking, Flavanoids, Anthraquinones, Pharmacology.
