silico drug designing approach to treat infectious disease using
mangrove through docking analysis
Sheela Devi1*, J. Joseph1 and Johanna Rajkumar2
of Biotechnology, Karpaga Vinayaga College of Engineering and Technology,
Chinna Kolambakkam-603308, India
Biotechnology, Rajalakshmi Engineering College-602105, India
Author E-mail: firstname.lastname@example.org
13 October 2015
17 May 2016
20 August 2016
term “In - silico" has been established since 1989 meaning
"any biological experiment on or in the computer". In - silico
software has been used in discovery and optimization of bioactive compounds
with affinity to a particular target and clarification of absorption,
distribution, metabolism, excretion and toxicity properties (ADME/Tox).
Urinary Tract Infection (UTI) is an extensive economic burden on the society.
Escherichia coli is the most common cause of all types of UTI.
Antimicrobial properties of plants have been increasingly reported from
different parts of the world. Mangrove plants have been used for centuries to
treat several disorders. Avicennia marina contains active
antimicrobial compounds. Hence, few compounds of A. marina (Lupeol,
phytol, avicequinone C, beta-amyrin and beta-sitosterol) were selected in the
present study. Docking was performed between the ligands and virulent
proteins of E. coli. LIBDOCK score and Lipinski's rule of 5 was
calculated followed by a drug like properties of the ligands by ADME
calculations. From the result out of 5 compounds, phytol was confirmed as the
most promising compound against pathogen. Therefore, the present study played
a guiding role in developing new inhibitors with better binding affinities
towards the proteins, followed by invention of drug to treat UTI.
marina, Drug discovery, Mangrove plant, Molecular docking, Urinary
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