PMID- 35147481
OWN - NLM
STAT- MEDLINE
DCOM- 20230413
LR  - 20230419
IS  - 1538-0254 (Electronic)
IS  - 0739-1102 (Linking)
VI  - 41
IP  - 7
DP  - 2023 Apr
TI  - In silico molecular docking study of Andrographis paniculata phytochemicals 
      against TNF-alpha as a potent anti-rheumatoid drug.
PG  - 2687-2697
LID - 10.1080/07391102.2022.2037463 [doi]
AB  - Tumor necrosis factor-alpha (TNF-alpha) is a proinflammatory cytokine which plays a 
      crucial role in controlling inflammatory responses. The pathway of Rheumatoid 
      arthritis (RA) leading to TNF-alpha is activated by macrophages and quite often 
      by natural killer cells and lymphocytes. In the inflammatory phase, it is 
      believed to be the main mediator and to be anchored with the progression of 
      different diseases such as ankylosing spondylitis, Crohn's disease, and 
      Rheumatoid arthritis (RA). The major goal of this study is to use in silico 
      docking studies to investigate the anti-inflammatory potential of a bioactive 
      molecule from the medicinal plant Andrographis paniculata. The three-dimensional 
      structures of different phytochemicals of A. paniculata were obtained from 
      PubChem database, and the receptor protein was derived from PDB database. Docking 
      analysis was executed using AutoDock vina, and the binding energies were 
      compared. Bisandrographolide A and Andrographidine C revealed the highest score 
      of -8.6 Kcal/mol, followed by, Neoandrographolide (-8.5 Kcal/mol). ADME and 
      toxicity parameters were evaluated for these high scoring ligands and results 
      showed that Andrographidine C could be a potent drug, whereas Neoandrographolide 
      and Bisandrographolide A can be modified in in vitro and can lead to a promising 
      drug. Further, the top scorer (Andrographidine C) and control drug (Leflunomide) 
      were subjected to 100 ns MD Simulation. The protein complex with Andrographidine 
      C had more stable confirmation with lower RMSD (0.28 nm) and higher binding 
      energy (-133.927 +/- 13.866 kJ/mol). In conclusion, Andrographidine C may be a 
      potent surrogate to the disease-modifying anti-rheumatic drugs (DMARD's) & 
      Non-steroidal anti-inflammatory drugs (NSAID's) that has fewer or minor adverse 
      effects and can aid in RA management.
FAU - Tarachand, Sharma Pooja
AU  - Tarachand SP
AD  - Department of Life Sciences, CHRIST (Deemed to be University), Bengaluru, 
      Karnataka, India.
FAU - Thirumoorthy, Gopishankar
AU  - Thirumoorthy G
AUID- ORCID: 0000-0003-0508-623X
AD  - Department of Life Sciences, CHRIST (Deemed to be University), Bengaluru, 
      Karnataka, India.
FAU - Lakshmaiah, Vasantha Veerappa
AU  - Lakshmaiah VV
AD  - Department of Life Sciences, CHRIST (Deemed to be University), Bengaluru, 
      Karnataka, India.
FAU - Nagella, Praveen
AU  - Nagella P
AD  - Department of Life Sciences, CHRIST (Deemed to be University), Bengaluru, 
      Karnataka, India.
LA  - eng
PT  - Journal Article
DEP - 20220211
PL  - England
TA  - J Biomol Struct Dyn
JT  - Journal of biomolecular structure & dynamics
JID - 8404176
RN  - 0 (Tumor Necrosis Factor-alpha)
RN  - XBY0Z806J2 (neoandrographolide)
RN  - 0 (Anti-Inflammatory Agents)
RN  - 0 (Phytochemicals)
SB  - IM
MH  - Molecular Docking Simulation
MH  - Tumor Necrosis Factor-alpha/metabolism
MH  - Andrographis paniculata
MH  - *Andrographis/chemistry/metabolism
MH  - Anti-Inflammatory Agents/metabolism
MH  - *Arthritis, Rheumatoid/drug therapy
MH  - Phytochemicals/metabolism
OTO - NOTNLM
OT  - Andrographidine C
OT  - Andrographis paniculata
OT  - Rheumatoid arthritis
OT  - Swiss ADME
OT  - TNF-alpha
OT  - molecular docking
OT  - phytochemicals
OT  - toxicity study
EDAT- 2022/02/12 06:00
MHDA- 2023/04/13 06:42
CRDT- 2022/02/11 12:11
PHST- 2023/04/13 06:42 [medline]
PHST- 2022/02/12 06:00 [pubmed]
PHST- 2022/02/11 12:11 [entrez]
AID - 10.1080/07391102.2022.2037463 [doi]
PST - ppublish
SO  - J Biomol Struct Dyn. 2023 Apr;41(7):2687-2697. doi: 
      10.1080/07391102.2022.2037463. Epub 2022 Feb 11.