Article

Anticaries Potential of Temu Kunci-Serai Ethyl Acetate Extract Combination: In

Vitro and Molecular Studies Approach

Muhammad Priyadi¹, Rizki Rachmad Saputra^2*

¹Department of Pharmacy, Faculty of Mathematics and Natural Sciences, Universitas Palangka Raya,

Palangka Raya 7311, Central Kalimantan, Indonesia

²Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Palangka Raya,

Palangka Raya 7311, Central Kalimantan, Indonesia

Abstract

Dental caries is one of the problems in dental disorders suffered by many people. There have been many

ways of handling such as using temu kunci and lemongrass plants. This study aims to determine the

antibacterial activity of caries in vitro and predict the mechanism of action of the bacteria that cause

caries Streptococcus mutans. Temu kunci and lemongrass were extracted using ethyl acetate solvent.

antibacterial tests against Streptococcus mutans were carried out using diffusion tests with a combination

treatment of temu kunci: serai extracts 5% b/v: 5% b/v, 5% b/v: 10% b/v, and 10% b/v: 5% b/v. The positive

control used amoxicillin and DMSO as a negative control. Potency as an anticaries drug of drived

compound from Temu Kunci and Serai were evaluated by molecular docking using glucosyltransferase

(3AIC). The results showed that the combination of temu kunci and serai with concentration 10% b/v: 5%

b/v has potential as anticaries against Streptococcus mutans. Molecular studies depicted that Panduratin

A, Isopanduratin, and 1,3-O-di-p-coumaroylglycerol have great activity toward 3AIC, respectively.

Especially for Panduratin A and Isopanduratin, those compound depicted great and similar binding

affinity (-8.4 kcal mol^-1) that lower than Acarbose as native ligand (-8.3 kcal mol^-1). Furthermore, those

compound binding similarity ilustrated activity mechanism similarly with native ligand toward receptor.

Additionally, the profiling drug-target interaction suggested Temu Kunci’s derived compounds have great

potential as anticaries treatment.

Keywords: temu kunci, serai, molecular docking, Streptococcus mutans, 3AIC

Introduction

as Streptococcus mutans, Streptococcus sobrinus,

Lactobacillus

Fusobacterium sp., and Corynebacterium sp.

sp.,

Staphylococcus

sp.,

[1]

.

Dental and oral problems are experienced by

every member of society, such as dental caries.

Dental caries disease is a chronic dental disorder

condition characterized by plaque so tooth decay

occurs due to bacterial activity, lifestyle, and

food. Bacteria that can cause dental caries such

Streptococcus mutans is the most dominant

bacterial species causing dental caries so it is

widely studied ^[2]. Around 530 million children

globally who experience dental caries ^[3]

.

*

Corresponding author

Email addresses: rizkirachmads@mipa.upr.ac.id

DOI: 10.22437/chp.v7i1.26098

Received 15 June 2023; Accepted 25 July 2023; Available online 30 July 2023

(https://creativecommons.org/licenses/by/4.0 )

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Chempublish Journal, 7(1) 2023, 18-30

Graphical Abstract

The results of RISKESDAS 2018 show that the

proportion of dental and oral problems in

Indonesia is 57.6% ^[4]. The issue of dental caries is

very important to be handled through prevention

and treatment. Medical therapies that can be

carried out in dental caries management include

conducted by Elfahmi et al.^[15]and Priyadi et al^[16]

.

It is known that ethyl acetate extracts of temu

kunci and serai contain compounds of alkaloid,

terpenoid, flavonoid, phenol and quinone

groups. Ethyl acetate can attract polar and non-

polar compounds. There has been no specific

research on the class of compounds in extracts

extracted using ethyl acetate solvent so that it

can be developed such as combination therapy

between temu kunci and serai.

limiting

caries-causing

bacterial

infections,

reducing risk factors, remineralization, and

periodic dental care ^[5,6]. In bacterial infection of

dental caries, the use of antibiotics is at risk of

resistance so other therapeutic approaches such

as herbal medicines can be taken ^[1]. Materials

that have the potential to be developed in the

treatment of dental caries are temu kunci

(Boesenbergia rotunda) and serai or lemongrass

(Cymbopogon citratus).

Temu kunci extract is known to contain several

compounds in ethyl acetate extract or its

fraction. Methanol extract of temu kunci with

ethyl acetate fraction has shown pinosembrin,

cardamonin, pinostrobin, 4-hydroxy panduratin

A, and panduratin A^[17]. Ethyl acetate extract

Traditionally, temu kunci rhizome can be used as

a vegetable, spice, and even treatment for

contains cardamonin^[18], alpinetin ^[15], panduratin

[19,20]

A

and isopanduratin A ^[21]. Ethyl acetate

several

pharmacological

diseases.

Some

potential

temu kunci

fraction of serai contains potential compounds

such as p-coumaric acid, caffeic acid, 1,3-O-di-p-

activities

of

compounds such as antifungal, antibacterial,

[7]

coumaroylglycerol,

and

1-O-caffeoyl-3-O-p-

anti-inflammatory

to

anticancer

.

Serai

coumaroylglycerol^[22,23]

.

Temu kunci has

a

essential oil contains compounds that can be

used in food, cosmetics, and medicine ^[8,9]. Temu

kunci and serai on their way can be used as

antibacterial Streptococcus mutans ^[10–12]. Previous

combination research has been conducted

between temu kunci and serai which has the

potential as an anticaries ^[13,14]. Ethyl acetate was

number of compounds such as isopanduratin

that have the potential to inhibit the growth of

[21]

Streptococcus

mutans

.

The

compound

approach for the inhibition of Streptococcus

mutans has one of the anticaries mechanism

drug targets on the glucosyltransferase protein

(3AIC). The 3AIC as a potential candidate protein

target can be studied in silico through molecular

used as

a

solvent according to research

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Chempublish Journal, 7(1) 2023, 18-30

docking of compounds contained in temu kunci

and serai. This is because 3AIC is the most

frequent target protein for molecular testing and

as important component in cell wall building and

the mechanism of dental caries formation in

Streptococcus mutans. Inhibition of 3AIC by active

compounds of secondary metabolites derived

from temu kunci and lemongrass can cause

damage to bacterial cells, causing the death of

obtained.

It

was

extracted

by

.

Antibacterial testing

The antibacterial testing method is the Kirby-

Bauer agar diffusion method using disc paper (6

mm) and nutrient agar as the growth medium for

Streptococcus mutans. The test sample group

consisted of a combination of temu kunci and

serai extracts (5% b/v: 5% b/v, 5% b/v: 10% b/v,

and 10% b/v: 5% b/v) dissolved in DMSO and

amoxicillin 30 µg/mL as a positive control. The

disc paper was dipped in the test sample solution

for 15 minutes and placed in a petri dish

containing nutrient agar media and Streptococcus

mutans. Incubate the petri dish at 37^oC for 24

hours and measure the diameter of the

antibacterial inhibition zone (mm) by looking at

the clear area on the test media.

Streptococcus mutans bacterial cells ^[24–26]

.

Based on the problems that occur and various

background references to traditional anticaries

therapy, it is encouraging to be able to develop

dental caries treatment. Therefore, research is

needed on the antibacterial activity of the

combination of temu kunci and serai, especially

on Streptococcus mutans bacteria both through

an in vitro approach and its mechanism in silico.

Hardware and software preparation

Experimental Section

Materials

In this study, various molecular docking tools

were utilized for different purposes. Autodock

Vina 4 from The Scripps Institute in the USA was

employed to perform the molecular docking

simulation process. PyMol was utilized to

visualize the binding pocket of the receptors. For

receptor preparation, binding site analysis, and

temu kunci rhizome, serai (lemongrass), DMSO

(Merck) Nutrient Agar (Merck), Brain Heart Infuse

(Merck), McFarland Media, distilled water, 70%

ethanol, paper disc (Advantec), cotton swab, and

Streptococcus mutans bacteria. Materials used in

interpretation

of

2D

interactions,

BIOVIA

the

in-silico

test

include

(PDB ID:

Discovery Studio was utilized. The software was

downloaded from https://discover.3ds.com . The

desktop used for the study runs on Windows 10

pro and is equipped with an AMD A8-7410 APU (4

CPUs, 2.2 GHz, 4 GB RAM). OpenBabel 2.3.2

ACD/marvinSketch, specifically the freeware

version 10.00, is installed on the system.

glucansucrase/glucosyltransferase

3AIC), acarbose, and amoxicillin obtained from

the website database https://www.rcsb.org/.

Phytochemical compound structures of temu

kunci (pinostrobin, pinocembrin, isopanduratin,

cardamonin, and alpinetin) and serai (p-coumaric

acid, caffeic acid, 1,3-O-di-p-coumaroylglycerol,

and

1-O-caffeoyl-3-O-p-coumaroylglycerol)

Ligand preparation

obtained from the chemical web library database

https://pubchem.ncbi.nlm.nih.gov/.

The ligand's two-dimensional structure was

generated using marvinsketch and saved in the

hin format using OpenBabel 2.3.2 software.

However, prior to that, the geometry of the ligand

Procedure

Plant material preparation

was

optimized

using

Hyperchem.

The

Temu kunci and serai were obtained from UPT

Materia Medica Batu, East Java in the form of

powdered simplisia that had been determined

(074/333A/102.7/2020). 100 g each of temu kunci

and serai powder was extracted using ethyl

acetate as much as 1 liter by soaking for ± 3 days.

Then the solution was filtered and the filtrate was

evaporated at 50^oC until a thick extract was

optimization result was saved in the pdb format,

which can be read by Autodock Vina 4.

Macromolecule preparation

The 3D structures of glucansucrase (ID 3AIC) was

obtained from the Protein Data Bank (PDB)

website at www.rcsb.org .

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Chempublish Journal, 7(1) 2023, 18-30

A ligand that was originally bound to the

macromolecule from its side active site was

visualized using the BIOVIA Discovery Visualizer

software.

modified to convert it into

a

monomer

Data analysis

macromolecule. Furthermore, the water content

of the macromolecule was removed and saved in

the pdb format. The native ligands for the

proteins is alpha-acarbose molecule, and the

resolution of the receptor proteins is 3.11 Å. To

Data obtained from the results of in vitro tests

were analyzed using SPSS 25^thedition with the

statistical method of one-way ANOVA followed by

the post hoc tuckey test at the 95% significance

level and In silico tests were analyzed by

comparing the results of affinity, energy, and

binding between ligand-receptor.

prepare

the

macromolecule

for

docking

simulations, the native ligand structures and

water

AutoDockTool-1.5.6.

molecules

were

The

eliminated

Kollman

using

charge

calculation was applied, and polar hydrogen

atoms were added. Then, BIOVIA Discovery was

utilized to identify the binding sites within the

macromolecules. The binding site is where the

natural ligand is typically located and where

biological activity is most likely to occur. All amino

acids within the radius of the binding site were

used for the ligand-protein molecular docking

process.

Results and Discussions

Antibacterial testing

The results of the antibacterial test of the temu

kunci:serai combination carried out by the

diffusion method against Streptococcus mutans

can be seen in Table 1. The test results show the

treatment of temu kunci:serai 5%:5% w/v and

5%:10% w/v concentration has an inhibition zone

diameter value of 1.28 mm and 7.23 mm with the

resistant category. The treatment of temu

kunci:serai 10%:5% w/v amounted to 15.23 mm

with an intermediate category compared to the

positive control which had an inhibition zone

diameter of 26.03 mm with a susceptible

category. Antibacterial activity category following

Docking analysis

The Auto Dock tool, version 4.0, was utilized to

perform molecular docking of the ligand of Temu

Kunci and serai compounds to the active site of

the target proteins (3AIC). The receptor was

modified to include polar hydrogen bonds (H-

bonds). The internal degree of freedom and

torsions of the ligand were specified using the

"Ligand torsions" menu option in Auto Dock. The

"autogrid" option was employed to generate grid

maps that represent the protein's characteristics.

The ligand-receptor structure with the lowest

energy, as determined by the docking simulation,

was considered the best. The results were

CLSI 2018 reference^[27]

.

The results of the one-way ANOVA test of 5

treatments against Streptococcus mutans

obtained significant value = 0.000 < 0.05 so that 5

groups produced post hoc tuckey differences to

determine differences between treatments.

Tabel 1. Antibacterial test against Streptococcus mutans and statistical analysis.

Sample

Inhibition zone (mm)

Category^[27]

p-value (sig.)

Positive control (amoxicillin 30 µg)

Temu Kunci : Serai (5%:5% w/v)

Temu Kunci : Serai (5%:10% w/v)

Temu Kunci : Serai (10%:5% w/v)

Negative control (DMSO)

26.03 ± 0.47

1.28 ± 0.20

7.23 ± 1.63

15.23 ± 1.24

-

Susceptible

Resistant

Intermediate

-

0.000

Etanol extract of Temu Kunci (5%)*

11.17 ± 0.29

9.33 ± 0.75

Etanol extract of Serai (5%)*

*Reference for comparing ^[13]

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Chempublish Journal, 7(1) 2023, 18-30

The value of tuckey analysis showed a significant

Moculer studies

difference

between

the

positive

control

Molecular docking is a highly effective approach

for discovering new ligands that can bind to

receptors with known structures. It plays a crucial

role in the development of structure-based

drugs. To evaluate the interaction energies

treatment, negative control, and the three

combinations of temu kunci-serai while there

was no significant difference between the

negative control and temu kunci-serai due to the

small inhibition zone value.

between these newly discovered ligands and the

[32]

receptors, scoring functions are employed

.

In another study, lemongrass ethyl acetate

extract was found to contain terpenoids,

steroids, tannins, saponins, glycosides, phenols,

and flavonoids ^[28]. Lemongrass has the potential

to be combined with various antibacterial

compounds ^[29]. While, temu kunci has more

potential antibacterial compounds and has been

successfully isolated to be identified.

analysis showed that changes in

concentration ratio of the extracts could affect

the antibacterial activity against Streptococcus

mutans.

Through molecular docking, a binding energy,

represented as (∆G˚), is generated. This binding

energy serves as an indicator of the irreversible

interaction between the ligand and the receptor.

A decrease in the binding energy value signifies a

more stable association between the ligand and

receptor. Enhanced activity is observed when the

ligand-receptor interactions become more stable

The

the

[33]

.

This experiment involved redocking the native

ligand in its original state towards the protein

receptor to validate the docking method. The

measured result was on Figure 1, expressed

using the root mean square deviation (RMSD),

which indicates the deviation from the binding

position when redocking was performed using

the binding pose obtained from the crystal

structure. A lower RMSD value signifies a higher

quality of the docking pose achieved. Ideally, a

good RMSD value should be equal to or less than

2 Å. The RMSD values obtained from this

experiment was 1.588 Å for the redocking of the

native ligands acarbose in glucosyltransferase,

(ID 3AIC). These RMSD values were calculated

using the PyMOL program ^[34]. Figure 2 illustrates

the structures of the native ligand, common drug,

and derivative compounds of Temu Kunci and

serai.

Temu kunci extract is known to increase the

antibacterial activity quite strongly compared to

the addition of serai extract. Therefore, the

extracts can promise the potential activity of

intermediate antibacterial compounds with

several mechanisms of action. This can be a form

of synergy between secondary metabolites

adjusted to the concentration of extracts used so

that it depends on the balance of which activity is

stronger. synergy between extracts can improve

activity performance compared to only being

[30]

used

singly

.

The

effect

of

temu

kunci:lemongrass combination can be a direction

and further research such as research on the

combination of reuterin and catechin in

inhibiting the growth of Streptococcus mutans ^[31]

.

Figure 1. 3D visualisation of re-docking result. Green is origin pose of native ligand (Acarbose) inhibitor

and red is re-docking result.

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c. Pinostrobin

b. Amoxicillin (common Drug)

a. Acarbose (native

ligand)

d. Pinocembrin

f.

Isopanduratin

e. Panduratin A

i.

P-coumaric acid

h. Alpinetin

g. Cardamonin

k. 1,3-O-di-p-coumaroylglycerol

j.

Caffeic Acid

l.

1-O-caffeoyl-3-O-p-

coumaroylglycerol

Figure 2. (a) Native ligand, (b) Common Drug, and (c-f) Temu Kunci’s compound and (g-l) Serai’s

compound as a ligand candidate.

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Chempublish Journal, 7(1) 2023, 18-30

In order to determine the binding energies

between each ligand and the 3AIC receptor

protein, molecular docking was employed, and

the outcomes are presented in Table 2 and Table

3. The results of the molecular docking analysis

for the derivative compounds of Temu Kunci and

serai were obtained.

kcal/mol, Isopanduratin with -8.4 kcal/mol, 1,3-O-

di-p-coumaroylglycerol with -8.5 kcal/mol (refer

to Table 2). Those compound exhibited lower

binding energy than the control drug and were

capable of binding to target protein. A lower

binding affinity value suggests that the ligand can

interact more easily with macromolecules. This

characteristic enhances the effectiveness of the

ligand in combating or treating certain illnesses.

It is important to note that if the ligand is blocked,

the healing process cannot occur. The ligand

Based on the results obtained from redocking

the native ligands acarbose and amoxicillin as

common drug, binding energy values of -8.3 kcal

mol^-1and -8.2 kcal mol^-1were determined,

respectively. Docking studies indicated that in the

docking process on 3AIC (as shown in Table 2),

approximately two chemical compounds derived

from Temu Kunci and one chemical compound

derived from Serai exhibited lower binding

energy compared to the control group (Acarbose

and Amoxcillin). These compounds included

Panduratin A with a binding energy of -8.4

interacts

macromolecule, and this interaction involves

specific residues (amino acids) of the

with

the

active

site

of

the

macromolecule. When a bond is formed, the

resulting interaction can elicit a response from

the body. The nature of the interaction between

the ligand and receptor determines the specific

responses generated ^[33]

.

Tabel 2. Binding Energy Rank of compound derive from Temu Kunci.

No

Compound

Binding Energy (kcal/mol)

1

2

3

4

5

6

7

8

Panduratin A

Isopanduratin

Acarbose (NL)

Amoxicillin (CD)

Alpinetin

-8.4

-8.3

-8.2

-8.0

-7.8

-7.5

-7.3

Pinocembrin

Pinostrobin

Cardamonin

Tabel 3. Binding Energy Rank of compound derive from Serai.

No

Compound

Binding Energy (kcal/mol)

1

2

3

4

5

6

1,3-O-di-p-coumaroylglycerol

Acarbose (NL)

-8.5

-8.3

-8.2

-7.1

-7.0

-6.1

Amoxicillin (CD)

caffeic acid

1-O-caffeoyl-3-O-p-coumaroylglycerol

p-coumaric acid

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Chempublish Journal, 7(1) 2023, 18-30

Under

normal

circumstances,

control

bonding, hydrophobic interactions also exert a

significant influence on the outcomes of binding

energy. Even when the hydrophobic connection

is weaker than the hydrogen bond, the presence

of hydrophobic molecules suggests that ligands

may still exhibit inhibitory effects (as shown in

Table 4).

compounds function by inhibiting the biological

activity of the target protein through the

formation of molecular complexes when they

bind to it. Acarbose is a drug employed as an

inhibitor of 3AIC. It operates by binding to the

active site of the target protein, utilizing the

interaction of hydrophobic bonds, effectively

obstructing the activation ^[35]. The docking results

reveal that the ligands produce various binding

energy scores when interacting with the target

protein, ultimately influencing the biological

activity of the protein. Ligands with lower binding

energy compared to the controls exert a more

When a ligand binds to a protein, it forms

complex molecules characterized by molecular

interactions in the form of chemical bonds. These

chemical

bonds,

which

encompass

weak

interactions such as hydrophobic and hydrogen

bonds, occur between specific atoms in the

ligand and amino acid residues in the target

protein ^[36]. To identify potential ligands as

alternative inhibitors, the Discovery Studio

Visualizer is employed, considering the type of

chemical bond interaction and the position of

amino acid residues in the target protein.

According to crystallographic evidence, the

inhibitor acarbose does, however, contain

important residues including Glu515, Ala478,

Tyr430, Asp959, Leu333, Gln960, Asp477, and

significant impact on the target protein ^[33]

.

The primary emphasis of the interaction study

lies in examining hydrogen bonding interactions.

Hydrogen bonds play

determining the alignment of a ligand with a

receptor, facilitating specific recognition of the

ligand, and promoting interaction between the

ligand and receptor ^[36]. By evaluating the

distance between interactions, it becomes

possible to predict the strength of hydrogen

bonds. Additionally, apart from hydrogen

a

crucial role in

Asp588 ^[24]

.

Tabel 4. Data of binding energy, binding interaction, and binding similarities of Temu Kunci and Serai

derivative compounds toward 3AIC compared to Native Ligand and Common Drug.

Binding

affinity

Binding site

Macromelecules

(receptors)

Binding

similarity

Compounds

Hydrogen

bonding

Hydrophobic

interaction

(kcal mol^-1)

Thr 426, Trp517, Asn481,

Asp909,

Tyr430,

Asp477,

Gln592,

Gly429

Phe907, Leu382,

Asn914,Tyr916, Asp588,

Ala478, Glu515, Leu433,

Tyr610, Asp480, Ser518,

Gly428

Acarbose

(Native Ligand)

-8.3

-8.2

100.00%

65.00%

3AIC

Leu382, Leu908,

Phe907,Gln592, Asn862,

His587, Asn914, Asp909,

Leu434, Asp588, Tyr916,

Asp477, Gln960, Ala478,

Glu515, Tyr430, Asp517,

Leu433

Amoxicillin

(Common Drug)

Asn481

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Chempublish Journal, 7(1) 2023, 18-30

Binding

affinity

Binding site

Hydrophobic

Macromelecules

Compounds

(receptors)

Binding

similarity

Hydrogen

bonding

(kcal mol^-1)

interaction

Ser589, Asp588, Gln592,

Tyr610, Leu434,

Phe907, Gly429,

Leu382, Leu433,

Asn481,

Tyr430

Panduratin A

Isopanduratin

-8.4

70%

Gly428, Asp480,

Ser518, Glu515,

Trp517, Arg540

Asn864, Leu433, Tyr916,

Phe907, Asn481, Gln592,

Leu908, Leu382, Asp480,

Tyr430, Tyr610, Trp517,

Ser589, Asp477, Leu434,

Ala478, Glu515, Asp588,

His587, Asn914

Ser835, Ala833, Ala850,

Ala849, Val832, Leu718,

Lys651, Arg831, Val830,

Val691, Ser853, Arg687,

Asp852, Arg712, Ser692,

Gly693, Ala717, Lys715,

Asn848, Ala834

-8.4

-8.5

Asp909

80.00%

0.00%

1,3-O-di-p-

coumaroylglycerol

Gly716

The

docking

parameter

utilized

in

this

hydrophobic bonds are important for the

formation of molecular complexes, which are

important for the interaction of drug molecules

and result in observable modifications in the

biological response of the protein target ^[38]. The

experiment might also be validated by the

analogies between amino acid and acarbose

interactions. With respect to other ligand

complexes, the comparison of the affinity

character between 1,3-O-di-p-coumaroylglycerol

and 3AIC in this study showed that the

interaction was blocked at 3AIC in a different

active site region. Comparing 3AIC's binding sides

to chemical medications (native ligands and

common pharmaceuticals), distinct binding sides

may play a role in suppressing function in various

compounds

and

control

ligands

formed

molecular complexes in this study, and the

existence of hydrogen and hydrophobic contacts

suggests that these interactions affected the

target protein's biological response. Specifically,

the

study

identified

three

compounds,

Panduratin A, Isopanduratin, and , 1,3-O-di-p-

coumaroylglycerol with the lowest binding

energy. These compounds effectively act as

inhibitors, suppressing the biological activity of

the target protein. This is supported by research

data that Panduratin A can inhibit the growth of

Streptococcus mutans ^[20]. This also applies to

Isopanduratin as anticaries ^[21]. While 1,3-O-di-p-

coumaroylglycerol likely has a different target

protein pathway and mechanism of action

compared to other compounds.

consequences ^[37]

.

Based on Figure 3, hydrogen and hydrophobic

bonds are the main components of the

molecular interactions found in this study. In

drug design strategies, hydrogen bonding which

happens when H atoms connect with N, O, or F

atoms serves as a metric reflecting the ligand's

tendency to affect the biological response of

target proteins. In addition to hydrogen bonds,

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Chempublish Journal, 7(1) 2023, 18-30

(a)

(b)

(c)

(d)

(e)

Figure 3. 2D-ilustration between 3AIC and ligand. (a) Native ligand/acarbose, (b) Amoxicillin, (c)

Panduratin A, (d) Isopanduratin, and (e) 1,3-O-di-p-coumaroylglycerol.

The use of certain solvents is influenced by

previous research and the identity of the target

compound so that the use of ethyl acetate is an

additional new information that there are still

many potential compounds that can be

developed from temu kunci and serai.

developed as anticaries. This research shows that

the integration between in vitro and molecular

studies can

accelerate

the

discovery of

alternative anticaries therapies.

Conclusions

The results showed that the combination of temu

kunci and serai has potential as anticaries against

Streptococcus mutans. Moreover, docking studies

depicted descent of docking value (∆G˚) toward

Glucosiltransferase (3AIC) signaling as anti-caries

receptor. Like Acarbose's ability to operate as an

In vitro tests are seen as pharmacological

evidence and molecular studies as reinforcement

in supporting the mechanism of action of

antibacterials on Streptococcus mutans, especially

on specific target proteins such as 3AIC.

Therefore, this study can confirm as well as act as

preliminary research to be able to target

potential compounds isolated so that they can be

anti-caries

native

ligand,

panduratin,

isopanduratin, exhibited anti-caries activity both

27

Chempublish Journal, 7(1) 2023, 18-30

plants against Streptococcus mutans. Fitoterapia,

75(6), 596–598.

https://doi.org/10.1016/j.fitote.2004.05.006

of binding affinity and similarity. Otherwise, 1,3-

O-di-p-coumaroylglycerol toward 3AIC is higher

than acarbose toward 3AIC on binding affinity,

but totally different on binding similarity.

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