Online - 2455-3891

Vol 11, Issue 3, 2018 Print - 0974-2441

Research Article

BLACK TURMERIC DATABASE: A DATABASE OF NATURAL COMPOUNDS FROM CURCUMA

CAESIA ROXB.

MUKUNTHAN KS1, BALAJI B2*, PATEL TN3

1
Department of Biotechnology, Manipal Institute of Technology, Manipal Academy of Higher Education, Manipal, Karnataka, India.
2
Department of School of Information Sciences, Manipal Academy of Higher Education, Manipal, Karnataka, India. 3Department of
Medical Biotechnology, Vellore Institute of Technology, Vellore, Tamil Nadu, India.
Email: [email protected]
Received: 11 December 2017, Revised and Accepted: 17 January 2018

ABSTRACT

Objective: Most species have their trademark metabolites or a class of chemicals that are generally disseminated inside the genus variety. Secondary
metabolites from the black turmeric are predominantly camphor, terpenes, lactones, alkaloids, and phenols classification. A database was constructed
with the predicted absorption, distribution, metabolism, elimination, and toxicity, druglikeliness, and physiochemical properties of the exclusive black
turmeric 103 compounds.

Methods: The interface has been designed using Microsoft Structured Query Language platform, keeping in mind the ease of use for a researcher. To
support this, the entire set of chemicals and their properties was uploaded in database. Database is used as it is very efficient and supports multiple
users at the same time.

Results: Black turmeric database gives complete data of compounds by means of 4 segments. Physiochemical, pharmacodynamics, pharmacokinetics,
druglikeliness, and molecular information are displayed with chemical structure.

Conclusion: We solidly believe that the information from this database are the sources to infer novel pharmaceutical chemical compounds for
medication.

Keywords: Black turmeric, Natural products, Absorption, distribution, metabolism, elimination and toxicity and Microsoft Structured Query Language.

© 2018 The Authors. Published by Innovare Academic Sciences Pvt Ltd. This is an open access article under the CC BY license (http://creativecommons.
org/licenses/by/4. 0/) DOI: http://dx.doi.org/10.22159/ajpcr.2018.v11i3.24204

INTRODUCTION Secondary metabolites from black turmeric are predominantly

camphor, terpenes, lactones, alkaloids, and phenols classification. Most
Nature, the most productive source of chemical and biological qualities species have their trademark metabolites or a class of chemicals that
is the most encouraging repository of bioactive chemical compounds. are generally disseminated inside the genus variety. The user interface
Especially, the green source on the earth’s surface offers an excellent has been designed keeping in mind the ease of the use for a researcher.
source for exploration of novel drug molecules. Such new biologically The database has been designed using Microsoft Structured Query
active metabolites give material and key structures to the improvement Language (SQL) platform. To support this, we have uploaded the entire
of new items in chemical, pharmaceutical, food, cosmetic, and set of chemicals and their properties on a database. Database is used
agrochemical sectors. Current drug research and development focuses as it is very efficient and supports multiple users at the same time.
on screening therapeutic compounds from nature for anticancer, Moreover, the list of chemicals can be added timely. Previously, we have
antifungal, antitubercular, antiparasitic, antibacterial, and anti- performed screening for plant metabolites from C. caesia. By building
inflammatory as well as other biological activities [1-9]. High throughput database, we can encourage the virtual screening process for the lead
screening of plant small chemical molecules for a given drug target can molecule identification. We decidedly assume that the constituents
be accomplished, if just the metabolites are accessible in a database [10]. from this database are the sources to novel pharmaceutical compounds.
Making a database of metabolite items and imparting it to drug discovery
group will comprehend fundamental mechanism of the metabolites and METHODS
may decrease the timeline in discovery stages of drug [11]. An openly
available database that gives exhaustive data about these compounds is Data collection
consequently useful to the applicable drug discovery groups [12]. In this present study, 103 chemical structures of C. caesia collected from
experiment and literature [13-20] were drawn using ACD/Chemsketch
Curcuma caesia (black turmeric/black zedoary), an endangering 12 Version (ACD/Labs, 2010). The chemical structures were tested
perennial herb of the family Zingiberaceae, is indigenous to India. Black for its absorption, distribution, metabolism, elimination, and toxicity
turmeric is used as a spice, food preservative, and coloring material (ADMET) profile and druglikeliness through PreADMET (http://
commonly in the Indian subcontinent. Black turmeric is the latest in preadmet.bmdrc.org) open source tool [21]. Compounds in database
spice family which are chemically being analyzed, with few reports are annotated by molecular property. Chemsketch (ACD/Labs, 2010)
published describing 100 plus secondary metabolites from this plant, was employed to calculate physiochemical properties of the two-
and they will remain as a source for new bioactive compounds. This dimensional (2D) structures. Molecular properties essential for every
database is centered around biologically active compounds that aim the stage of drug development were predicted using Medchem Designer
pharmaceutical market, alongside the physiochemical properties. (MedChem Designer v. 2.0, Simulations Plus, Inc.: Lancaster, CA, USA).
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Asian J Pharm Clin Res, Vol 11, Issue 3, 2018, 406-408

Database implementation
The data were stored in a Microsoft SQL server in a windows operating
system. The dataflow is shown in Fig. 1.

Database interface
The database interface is implemented using ASP. This database is
searchable by compound numbers from 1 to 103. In a query, a user can
specify a number in search field. No wild characters were supported in
the search field.

RESULTS

The database is extraordinary in giving complete data of compounds

from C. caesia by means of 4 noteworthy segments. The main
navigation menus of the database are predicted ADMET, druglikeliness,
physiochemical properties, and molecular properties. The ADMET part
of the database section shows the compound’s predicted adsorption
for human intestinal absorption %, human epithelial colorectal
adenocarcinoma cells (Caco-2), Madin–Darby canine kidney cells,
distribution for skin, plasma protein binding and blood-brain barrier,
metabolism with inhibition and substrate of liver enzymes cytochrome
P450 2C19, cytochrome P450 2C9, cytochrome P450 2D6, and
cytochrome P450 3A4 inhibition and substrate, mutagenicity (Ames
test), and toxicity (mouse and rat). The data encompass qualitative
and quantitative data. Druglikeliness is then followed with compounds
predicted by qualitative data such as lead like rule, rule of five,
modern drug data report like rule, World Drug Index like rule, and
Comprehensive Medicinal Chemistry like rule.

The physiochemical properties of chemical structure like its name

Fig. 1: Dataflow of black turmeric database
in simplified molecular-input line-entry specification (SMILES),
InChl followed by molecular formula, formula weight,
composition, molar refractivity, molar volume, parachor, index of
refraction, surface tension, density, dielectric constant, polarizability,
monoisotopic mass, nominal mass, average mass, M+, M−, [M+H] +,
[M+H]−, [M−H] +, and [M−H]−. The pre-computed molecular
properties such as S+logP, S+logD, MlogP, Mwt, HBDH, MNO, topological
polar surface area, and rule of five were predicted using MedChem
Designer. Entering the chemical number (1–103) with the search
bar and clicking on the tab will display the information about the
chemical molecule with the assigned structures. The sample interface is
shown in Fig. 2.
DISCUSSION

The chemical information displayed can be utilized for cheminformatics

research such as pharmacophore inquiry, molecular docking, and
quantitative structure-activity relationship analysis. It also depicts the array
of secondary metabolites accessible in C. caesia and the need to protect the
imperiling plant species. This database will support the identification of
new leads for targeting prominent disease-causing proteins. The database
also implements the predicted pharmacokinetics information for the
chemical features in the compounds. Until date, there is no comprehensive
database for the spice. Hence, this database can be utilized as an alternative
source of information for new lead candidates. The chemical structures are
available from database searching to theoretical chemists for access using
their computer. The variations in chemical structures and their properties
differ considerably could also help scientist draw parallel conclusions. Using
exact match searches, similarity searches, and substructure searches, set of
compounds can be eliminated with properties that were considered to be
undesirable for drug. The addition of more data on molecular interactions
with advanced interactive visualizer, new structure information in protein
data bank, MOL, and SMILES format, which can be downloaded for Fig. 2: Snapshot of black turmeric database
molecular visualization and addition of chemical descriptors, will be done
periodically. The purpose of this study is to make the database available on
this might encourage researchers to select a more appropriate lead
the World Wide Web for free access by researchers interested in the field
structure for the desired purpose. Hence, a database was developed
of cheminformatics.
and will be made available online, where one could quickly find the
CONCLUSION compounds from the selected spice C. caesia. The dataset and web
interface will be updated regularly with inclusion of more information
If there is a large and detailed database about the drugability of on subatomic level interaction, representation devices, and extra
the C. caesia compounds or natural products from different origin, chemical descriptors. We also have planned to include datasets of other

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Asian J Pharm Clin Res, Vol 11, Issue 3, 2018, 406-408

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