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

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

Volume: 21 Issue: 8

Author(s): Samith Rathnayake and Samantha Weerasinghe*

Affiliation:

• Department of Chemistry, Faculty of Science, University of Colombo, Colombo,Sri Lanka

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

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.

Cite this article as:

Rathnayake Samith and Weerasinghe Samantha *, Development of an Information System of Structures and Force Field Parameters of Chemical Compounds from Sri Lankan Flora, Combinatorial Chemistry & High Throughput Screening 2018; 21 (8) . https://dx.doi.org/10.2174/1386207321666181010113533