PMID- 30039400
OWN - NLM
STAT- MEDLINE
DCOM- 20190320
LR  - 20190320
IS  - 1940-6029 (Electronic)
IS  - 1064-3745 (Linking)
VI  - 1824
DP  - 2018
TI  - In Silico Drug Design: Non-peptide Mimetics for the Immunotherapy of Multiple 
      Sclerosis.
PG  - 33-47
LID - 10.1007/978-1-4939-8630-9_3 [doi]
AB  - Advances in theoretical chemistry have led to the development of various robust 
      computational techniques employed in drug design. Pharmacophore modeling, 
      molecular docking, and molecular dynamics (MD) simulations have been extensively 
      applied, separately or in combination, in the design of potent molecules. The 
      techniques involve the identification of a potential drug target (e.g., protein) 
      and its subsequent characterization. The next step in the process comprises the 
      development of a map describing the interaction patterns between the target 
      molecule and its natural substrate. Once these key features are identified, it is 
      possible to explore the map and screen large databases of molecules to identify 
      potential drug candidates for further refinement.Multiple sclerosis (MS) is an 
      autoimmune disease where the immune system attacks the myelin sheath of nerve 
      cells. The process involves the activation of encephalitogenic T cells via the 
      formation of the trimolecular complex between the human leukocyte antigen (HLA), 
      an immunodominant epitope of myelin proteins, and the T-cell receptor (TCR). 
      Herein, the process for rational design and development of altered peptide 
      ligands (APLs) and non-peptide mimetics against MS is described through the 
      utilization of computational methods.
FAU - Tzoupis, Haralambos
AU  - Tzoupis H
AD  - Department of Chemistry, University of Patras, Patras, Greece.
FAU - Tselios, Theodore
AU  - Tselios T
AD  - Department of Chemistry, University of Patras, Patras, Greece. 
      ttselios@upatras.gr.
LA  - eng
PT  - Journal Article
PL  - United States
TA  - Methods Mol Biol
JT  - Methods in molecular biology (Clifton, N.J.)
JID - 9214969
SB  - IM
MH  - Biomimetic Materials/*chemistry/therapeutic use
MH  - *Drug Design
MH  - Humans
MH  - *Immunotherapy
MH  - *Molecular Dynamics Simulation
MH  - Multiple Sclerosis/*therapy
OTO - NOTNLM
OT  - Docking
OT  - Molecular dynamics
OT  - Multiple sclerosis
OT  - Peptide mimetics
OT  - Pharmacophore modeling
EDAT- 2018/07/25 06:00
MHDA- 2019/03/21 06:00
CRDT- 2018/07/25 06:00
PHST- 2018/07/25 06:00 [entrez]
PHST- 2018/07/25 06:00 [pubmed]
PHST- 2019/03/21 06:00 [medline]
AID - 10.1007/978-1-4939-8630-9_3 [doi]
PST - ppublish
SO  - Methods Mol Biol. 2018;1824:33-47. doi: 10.1007/978-1-4939-8630-9_3.