Cancer is one of the major causes of deaths seen in the humans. This is one of the major problems which have to be addressed
with priority. There are many naturally available drugs for cancer. Juglone is a naturally available plant component which has
a host of biological roles. This also has proven to be an anticancer drug. In the present article Juglone and Juglone compounds
were docked with 1 KMS to evaluate their binding affinities.
1KMS; Cancer; Cancer Drugs; Juglone; Naturally Available Cancer Drugs
Napthoquinone derivatives are known to have antibacterial,
antifungal and antiviral properties besides exhibiting anticancer
properties [1-5]. Quinones represent a broad category
of quinoid compounds in nature . One of the important
quinone found in walnut trees is Juglone [5-hydroxy- 1, 4-
naphthaquinone [7,8]. It is produced in roots, leaves and
bark of walnut [7,9]. The immature exocarp of the walnut
is used in the treatment of certain cancers like gastric cancer,
liver cancer etc. . In 1998 Sugie reported that Juglone
could inhibit the intestinal carcinogenesis in rats . In the
year 2009, Ji Y-B, et al  reported that Juglone could induce
apoptosis in human gastric cancer. Juglone is a natural
compound found in the roots, leaves, nut-hulls, bark and
wool of Manchurian walnut (Juglands mandshurica), black
walnut (Juglans nigra), walnut (Juglans regia) and butternut
(Junglans cinerea) trees .
The objective of the present paper is to dock the Juglone with
1 KMS, a validate drug target for cancer and to access the
binding affinities of the Juglone with 1 KMS. Dihydrofolate Reductase (PDB ID: 1KMS), EC 18.104.22.168 is an
enzyme with the molecular weight of 21. KDa. It bears 187
amino acids and is found in the q11-q22 region of the chromosome 5 . DHFR also aids in the maintains the intracellular
folate pool and thus maintains the one carbon transfer
Materials and Methods
The protein for the present study was
selected from the Protein Data Bank (PDB). The protein was
then downloaded and is imported onto the Molegro Virtual
Juglone and similar compounds, the
ligands for the present study is downloaded from PubChem
compounds(Figure 2). They were then imported onto the Molegro.
Molegro virtual docker was used for the establishing the binding
affinities of the Juglone compound with the 1KMS.
The protein ligand docking showed the following results(Table 1). The
docking produced 20 poses.
The compound 4 showed the highest MolDock score of
-119.851.The results showed hydrogen bond interactions between
the amino acids Serine 118, Serine 119, Threonine 56,
Lysine 55 (Figure 1).
Juglone is a naturally available plant compound which is
reported to have anticancer property. It acts against gastric
cancer, lung cancer and also against intestinal cancer. The
present article could successfully prove the anticancer ability
of the Juglone. It also concludes that among the four ligands taken, ligand fourth could be the potential drug for cancer.