Molecular Docking Study for Inhibitors of Aggregatibacter actinomycetamcomitans Toxins in Treatment of Aggressive Perioodontitis
Introduction: Periodontitis is a chronic inflammatory disease of the periodontal tissues causing periodontal attachment loss and destruction of the alveolar bone which leads to mobility and loss of teeth. Aggregatibacter actinomycetemcomitans (Aa) is a gram negative, capnophilic, coccobacillus t...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
JCDR Research and Publications Private Limited
2014-11-01
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| Series: | Journal of Clinical and Diagnostic Research |
| Subjects: | |
| Online Access: | https://jcdr.net/articles/PDF/5133/10067_CE(Ra)_F(Sh)_PF1(SNAK)_PFA(Sh)_PF2(PAG).pdf |
| Summary: | Introduction: Periodontitis is a chronic inflammatory disease of
the periodontal tissues causing periodontal attachment loss and
destruction of the alveolar bone which leads to mobility and loss
of teeth. Aggregatibacter actinomycetemcomitans (Aa) is a gram
negative, capnophilic, coccobacillus that plays an important role
in aggressive Periodontitis. Aa produces a variety of virulence
factors that facilitate the colonization, invasion and destruction
of the periodontal tissues. Leukotoxin and cytolethal distending
toxin (Cdt) are most important virulence factors of Aa.
Materials and Methods: The three dimensional structure of
leukotoxin was derived by Easy modeller software and Cdt
was retrieved from RCSB database. The possible binding sites
of toxins were searched using binding site prediction tool Q
site finder. A total of 1000 ligands of flavanol derivatives were
generated with the help of software ACD chemsketch. Rapid
virtual screenings of these compounds were performed in the
docking tool iGEMDOCK v2.0. Based on the binding energy,
six ligands were selected for the further study. The selected six
ligands were then analysed for drug relevant properties based
on “Lipinski’s rule of five” and other drug like properties. The
accurate docking of six ligands was performed using docking
tool iGEMDOCK v2.0.
Results: From the present study, it has been found that carboxyl
{(2R,3R)-3,7 dihydroxy 4-oxo-2(3,4,5-trihydroxyphenyl)-3,4-
dihydro2H-chromen-5-yl} oxonium, which is a novel compound
can effectively act as an inhibitor for both the toxins.
Conclusion: The leucotoxin and cytolethal distending toxin of
Aa is found to be the major virulence factors involved in the
causation of aggressive periodontitis. Hence the inhibitors of
these toxins can be an effective drug in treatment of aggressive
periodontitis. |
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| ISSN: | 2249-782X 0973-709X |