Development of an Information System of Structures and Force Field Parameters of Chemical Compounds from Sri Lankan Flora

Author(s): Samith Rathnayake, Samantha Weerasinghe*

Journal Name: Combinatorial Chemistry & High Throughput Screening
Accelerated Technologies for Biotechnology, Bioassays, Medicinal Chemistry and Natural Products Research

Volume 21 , Issue 8 , 2018


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Abstract:

Background: Sri Lanka offers a huge diversity of flora with a large proportion of those being endemic to the island. Both the endemic and native plants species serve as a rich bank of phytochemicals.

Method: In this study, “Sri Lankan Flora” an online web-based information system of phytochemical compounds isolated from the flora of Sri Lanka was proposed.

Results: The database contained 3D structures of those compounds, calculated quantitativestructure- activity relationship (QSAR) data and the GROMOS 54a7 force field parameters for each and every compound. The manually curated chemical structures, activities and force field parameters provide a possible direct avenue for computer-aided drug discovery. The present study is a continuing project with a wider goal of building up a database, not only for assisting the computeraided drug designing process, but also for other chemical applications, as the database includes structural, physical, chemical and dynamic properties of chemical compounds of the flora of Sri Lanka. The database is freely accessible at http://science.cmb.ac.lk/tools/slflora.

Keywords: Sri Lankan Flora, small molecule force field parameters, GROMOS 54a7 force field, computer-aided drug design, database, phytochemical compounds.

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Article Details

VOLUME: 21
ISSUE: 8
Year: 2018
Published on: 17 December, 2018
Page: [550 - 556]
Pages: 7
DOI: 10.2174/1386207321666181010113533
Price: $65

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