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Unfolding Biomechanism of Dolichos lablab Bean as A Dietary Supplement in Type 2 Diabetes Mellitus Management through Computational Simulation

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Dietary intervention, particularly legumes consumption, plays a significant role in promoting health status in diabetes mellitus management. As poorly known legumes, Dolichos lablab (DL) is possibly to be one of the dietary options for diabetes intervention. However, the predictive or precise mechanism of DL’s anti-diabetic activity remains inconclusive. This study aimed to determine the nutritional and phytochemical content in addition to anti-diabetic properties of DL. Total protein, crude fat, crude fibers, and gross energy were evaluated, while anti-diabetic properties were predicted using molecular docking according to identified compound from Liquid Chromatography-High Resolution Mass Spectrometry (LC-HRMS) analysis. Screened compound from molecular docking then passed to physicochemical properties and bioactivity prediction using Swiss-ADME and molinspiration, separately. The result showed that DL has high protein fiber and gross energy content with a lower fat percentage. Additionally, DL has numerous phenolic acid and flavonoid compounds according to LC-HRMS analysis. From the docking analysis, fourteen compounds have substantial probability to give the beneficial effect of glucose metabolism regulator and insulin signaling repairers through inhibition of ɑ-amylase, DPP4, and PTP1B. Finally, from the physicochemical properties and bioactivity estimations, 19-Norandrostenedione, 19-Nortestosterone, Icariside B1, Ilicic Acid, and Psilostachyin B have excellent pharmacokinetic properties along with considerable biological activity as enzyme inhibitors and nuclear receptor ligands. In conclusion, nutritional evaluation and molecular docking analysis revealed that DL might serve as a suitable dietary intervention for diabetes mellitus management.
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Research J. Pharm. and Tech. 15(7): July 2022
3233
ISSN 0974-3618 (Print) www.rjptonline.org
0974-360X (Online)
RESEARCH ARTICLE
Unfolding Biomechanism of Dolichos lablab Bean as A Dietary Supplement
in Type 2 Diabetes Mellitus Management through Computational
Simulation
Elly Purwanti1*, Feri E. Hermanto2, Wahyu Prihanta1, Tutut I. Permana1
1Department of Educational Biology, Faculty of Teacher Training and Education,
University of Muhammadiyah Malang, East Java, Indonesia 65144.
2Department of Biology, Faculty of Mathematics and Natural Sciences,
Universitas Brawijaya, Malang, East Java, Indonesia 65145.
*Corresponding Author E-mail: purwantielly@ymail.com
ABSTRACT:
Dietary intervention, particularly legumes consumption, plays a significant role in promoting health status in
diabetes mellitus management. As poorly known legumes, Dolichos lablab (DL) is possibly to be one of the
dietary options for diabetes intervention. However, the predictive or precise mechanism of DL’s anti-diabetic
activity remains inconclusive. This study aimed to determine the nutritional and phytochemical content in
addition to anti-diabetic properties of DL. Total protein, crude fat, crude fibers, and gross energy were evaluated,
while anti-diabetic properties were predicted using molecular docking according to identified compound from
Liquid Chromatography-High Resolution Mass Spectrometry (LC-HRMS) analysis. Screened compound from
molecular docking then passed to physicochemical properties and bioactivity prediction using Swiss-ADME and
molinspiration, separately. The result showed that DL has high protein fiber and gross energy content with a
lower fat percentage. Additionally, DL has numerous phenolic acid and flavonoid compounds according to LC-
HRMS analysis. From the docking analysis, fourteen compounds have substantial probability to give the
beneficial effect of glucose metabolism regulator and insulin signaling repairers through inhibition of ɑ-amylase,
DPP4, and PTP1B. Finally, from the physicochemical properties and bioactivity estimations, 19-
Norandrostenedione, 19-Nortestosterone, Icariside B1, Ilicic Acid, and Psilostachyin B have excellent
pharmacokinetic properties along with considerable biological activity as enzyme inhibitors and nuclear receptor
ligands. In conclusion, nutritional evaluation and molecular docking analysis revealed that DL might serve as a
suitable dietary intervention for diabetes mellitus management.
KEYWORDS: ɑ-Amylase, Dolichos lablab, Diabetes mellitus, DPP4, PTP1B.
INTRODUCTION:
Diabetes mellitus (DM) has recognized as a global health
problem with increasing cases in forthcoming years. A
total of 6.28% of the global populations were affected by
DM, contributing to the ninth cause of mortality
worldwide1. Further, it is estimated that around 642
million people will suffer from DM in 20402. With those
conditions, health management and prevention play a
vital role in delaying DM development day by day.
Received on 07.08.2021 Modified on 23.11.2021
Accepted on 04.01.2022 © RJPT All right reserved
Research J. Pharm. and Tech. 2022;15(7):3233-3240.
DOI: 10.52711/0974-360X.2022.00542
Health management has been applied to halt DM's
progression, including lifestyle changes and dietary
intervention3-5. A few nutritional compositions,
particularly natural products68, have been suggested for
people with DM, including legumes consumption9. One
of the high potential legumes for dietary intake in DM
conditions is Dolichos lablab (DL). With the high
content of fibres and other nutritional compositions, DL
has a good potential as a dietary supplement for DM10.
Previous studies have reported DL's efficacy in
regulating glycaemic levels, despite the precise
mechanism still unresolved11,12.
Since metabolic disease like DM involved many proteins
for its progression, targeting specific proteins becomes
the promising way to develop anti-diabetic drugs13.
Research J. Pharm. and Tech. 15(7): July 2022
3234
Altering glucose metabolism and insulin signalling can
turn into an effective way of controlling DM13,14. As
previously described, ɑ-amylase plays a role in starch
metabolism and contributes to plasma glucose
enhancement15. On the other hand, DPP4 and PTP1B
orchestrate insulin signalling, mainly involved in insulin
sensitization, secretion, and post-prandial blood glucose
levels16,17. Some studies have been employed to inhibit
those proteins for achieving average blood glucose
concentration and improving insulin performance1820.
Thus, targeting ɑ-amylase, DPP4, and PTP1B have
favourable results in preventing DM advancement2125.
Nevertheless, there were no studies for understanding the
role of bioactive compounds in DL to inhibit those
proteins and regulate DM conditions. Therefore, this
study will discover the potential bioactivity of DL as
dietary intervention for DM based on nutritional and
phytochemical contents using computational approach.
MATERIALS AND METHODS:
Plant Samples and Extraction:
Sample was obtained from Madura Island, Indonesia.
Detailed characteristics of the sample as explained in
previous work26. Bean was ground prior to the extraction
process. Extraction was carried out by soaking in 96%
ethanol in a 1:3 ratio (weight/volume) for 24 hours. After
submerging, the solvent was evaporated and freeze-dried
to obtain DL extract.
Total Protein, Crude Fat, Crude Fiber, and Gross
Energy Determination:
Determination of total protein, crude fat, and crude fiber
was performed according to a previously described
method27. Gross energy was measured using IKA C2000
Calorimeter System (IKA Works, Germany) following
the manufacturer's protocol.
Bioactive Metabolites Identification:
Thermo Scientific Dionex Ultimate 3,000 RSLCnano
Liquid Chromatography (LC) linked with Thermo
Scientific Q Exactive High Resolution Mass
Spectrometry (HRMS) was employed to identify the
presence of bioactive compound in DL extract. Detailed
protocols for chromatography as mentioned in earlier
work 28. Total ionic chromatograms then analyzed using
Compound Discoverer and matched with mzCloud in the
MS/MS Library. Compound with match score higher or
equal with 80 then selected for molecular docking
simulations as the ligands.
Data Mining of Protein and Ligand Structures:
Three-dimensional (3D) structures of protein were
retrieved from Protein Data Bank (PDB;
https://www.rcsb.org/), while 3D ligand structures were
obtained from PubChem database
(https://pubchem.ncbi.nlm.nih.gov/). In detail, the
structures of protein used in this study are ɑ-amylase
(PDB ID: 1HNY), DPP4 (PDB ID: 5Y7K), and PTP1B
(PDB ID: 1BZC). The list of phytochemicals and their
identity (PubChem CID) as shown in table 228.
Binding Energy Calculations:
AutoDock Vina integrated into PyRx software was
employed for molecular docking simulations29,30. Water
molecules and the previous-attached ligand in each 3D
protein structure were removed prior to the docking
process. Protein structures were set as a rigid molecule,
while the phytochemicals as the ligands were set as a
flexible molecule. Blind docking was applied with a
maximum grid setting for searching binding sites.
Data Analysis:
Complex with binding energy lower or equal with -7
kcal/mol was directed into further investigation for
amino acid-ligand interaction. Interacted residues in each
complex and visualization were analyzed using
Discovery Studio 2019 to determine the chemistry of
formed interaction.
Drug-Likeness Evaluation and Structure-Activity
Relationship (SAR):
The drug-likeness characteristics was determined by
Swiss-ADME webserver31, while Molinspiration
(https://www.molinspiration.com/cgi-bin/properties) was
used to determine SAR of selected compounds based on
the molecular docking result.
RESULT:
Nutritional Values of DL:
The protein was the higher constituent from the analyzed
nutritional contents, followed by crude fibers, while fat
content has the smallest portion. Protein constitutes
24.91±0.08% of the total contents, while crude fiber and
fat have 7.03±0.02% and 0.36±0.01%, respectively.
Also, gross energy measurement showed that DL has a
high energy source for daily energy uptake (table 1).
Table 1. Nutritional value of DL.
Protein (%)
Fat (%)
Crude Fiber
(%)
Gross Energy
(kcal/g)
24.91±0.08
0.36±0.01
7.03±0.02
3.86±0.007
Bioactive Compounds in DL:
Phenolic acid and flavonoid were the most abundance
compound in DL (table 2). Pipecolic acid, trans-3-
Indoleacrylic acid, caffeine, choline, and trigonelline
were major constituent according to peak area. Some
amino acids like arginine and histidine also found since
DL is a legumes species. In addition, a common
isoflavones in legumes, daidzein, also identified in DL
extract. From the screening revealed that DL has diverse
phytochemical compounds with possible potential to
contribute in biological mechanism, particularly for
health purposes. The identified compounds from this
step then continued for the screening of anti-diabetic
Properties.
Research J. Pharm. and Tech. 15(7): July 2022
3235
Table 2: Identified bioactive compounds from ethanolic extract of DL using LC-HRMS
Name
Formula
Retention
Time (min.)
Area (max.)
PubChem
CID
Octyl decyl phthalate
C26 H42 O4
0.54
936,248.27
8380
L-Histidine
C6 H9 N3 O2
0.778
2,000,058.30
6274
DL-Arginine
C6 H14 N4 O2
0.784
10,687,018.08
232
Trigonelline
C7 H7 N O2
0.853
114,012,627.64
5570
Betaine
C5 H11 N O2
0.854
5,520,343.02
247
N3,N4-Dimethyl-L-arginine
C8 H18 N4 O2
1.258
7,730,350.73
169148
N6-Methyladenine
C6 H7 N5
1.277
3,306,074.91
67955
Pipecolic acid
C6 H11 N O2
1.289
541,352,086.71
849
Adenine
C5 H5 N5
1.314
36,842,152.69
190
Nicotinic acid
C6 H5 N O2
1.328
6,123,811.35
938
2-Hydroxyphenylalanine
C9 H11 N O3
1.348
7,003,574.34
91482
δ-Valerolactam
C5 H9 N O
1.459
5,682,585.39
12665
4-Piperidone
C5 H9 N O
1.61
10,433,494.32
33721
L-(+)-Arginine
C6 H14 N4 O2
1.714
1,196,106.39
6322
Senkyunolide H
C12 H16 O4
1.738
11,410,856.53
13965088
N-Acetyldopamine
C10 H13 N O3
1.996
11,282,218.02
100526
trans-3-Indoleacrylic acid
C11 H9 N O2
2.019
360,015,558.16
5375048
4-Indolecarbaldehyde
C9 H7 N O
2.023
7,753,170.99
333703
Ferulic acid
C10 H10 O4
2.194
18,955,718.90
445858
8-Hydroxyquinoline
C9 H7 N O
2.445
42,324,020.88
1923
4-Hydroxybenzaldehyde
C7 H6 O2
2.49
22,922,938.63
126
Sinapinic acid
C11 H12 O5
2.578
16,788,350.39
637775
Pyrogallol
C6 H6 O3
2.686
7,197,375.67
1057
Caffeine
C8 H10 N4 O2
2.765
130,944,470.60
2519
4-Coumaric acid
C9 H8 O3
3.255
12,099,306.61
637542
Isovanillic acid
C8 H8 O4
3.264
2,838,264.12
12575
Icariside B
C19 H30 O8
3.398
4,745,053.93
45783010
Jasmonic acid
C12 H18 O3
3.823
14,410,134.05
5281166
7-Methyl-3-methylene-6-(3-oxobutyl)-3,3a,4,7,8,8a-
hexahydro-2H-cyclohepta[b]furan-2-one
C15 H20 O3
4.611
7,148,969.45
540288
Psilostachyin B
C15 H18 O4
4.615
2,093,036.74
5320768
Maltol
C6 H6 O3
4.69
2,094,936.46
8369
Butyl benzoate
C11 H14 O2
4.766
2,374,368.41
8698
Scopoletin
C10 H8 O4
4.91
38,999,675.85
5280460
Rutin
C27 H30 O16
4.919
461,606.60
5280805
D-(+)-Camphor
C10 H16 O
4.926
5,934,546.27
159055
Isoquercetin
C21 H20 O12
5.093
773,077.83
5280804
Citral
C10 H16 O
5.191
23,207,422.31
638011
(3aR,8R,8aR,9aR)-8-Hydroxy-8a-methyl-3,5-
bis(methylene)decahydronaphtho[2,3-b]furan-2(3H)-
one
C15 H20 O3
5.673
2,132,451.00
23928145
Ilicic Acid
C15 H24 O3
6.365
332,753.11
496073
Ageratriol
C15 H24 O3
6.369
3,667,818.31
181557
Daidzein
C15 H10 O4
6.37
2,651,879.82
5281708
9S,13R-12-Oxophytodienoic acid
C18 H28 O3
7.329
3,829,088.87
14037063
Oleanolic acid
C30 H48 O3
7.585
8,995,648.05
10494
9-Oxo-10(E),12(E)-octadecadienoic acid
C18 H30 O3
7.723
3,519,971.30
5283011
19-Nortestosterone
C18 H26 O2
7.934
153,999.92
9904
Ursolic acid
C30 H48 O3
8.122
44,150,341.55
64945
OPEO
C16 H26 O2
8.456
307,176.99
201055
Dimethomorph
C21 H22ClNO4
9.059
186,440.71
5889665
19-Norandrostenedione
C18 H24 O2
9.812
105,991.24
92834
α-Eleostearic acid
C18 H30 O2
10.443
3,022,006.29
5282820
(+/-)12(13)-DiHOME
C18 H34 O4
10.465
6,551,886.55
5282961
Benzoic Acid
C15 H22 O3
10.575
866,671.61
15007
1-Tetradecylamine
C14 H31 N
11.03
2,455,695.81
16217
Methyl palmitate
C17 H34 O2
11.037
8,756,300.57
8181
Diazinon
C12H21N2O3P S
11.727
262,096.73
3017
Tributyl phosphate
C12 H27 O4 P
11.908
597,823.49
31357
Nootkatone
C15 H22 O
12.628
253,913.08
1268142
Galaxolidone
C18 H24 O2
12.967
500,319.44
69131857
Dibutyl phthalate
C16 H22 O4
13.031
76,116,574.22
3026
Bis(2-ethylhexyl) amine
C16 H35 N
13.62
436,429.49
7791
Mesterolone
C20 H32 O2
13.835
1,250,518.08
15020
Research J. Pharm. and Tech. 15(7): July 2022
3236
Citroflex A-4
C20 H34 O8
14.317
552,076.62
10222764
1-Linoleoyl glycerol
C21 H38 O4
15.062
859,472.95
5283469
Oleoyl ethanolamide
C20 H39 N O2
15.646
2,237,329.66
5283454
Palmitoyl ethanolamide
C18 H37 N O2
15.739
4,281,993.75
4671
Monoolein
C21 H40 O4
16.57
491,056.13
5283468
Oleamide
C18 H35 N O
17.112
3,894,904.96
5283387
Hexadecanamide
C16 H33 N O
17.826
1,591,948.23
69421
Eicosapentaenoic acid ethyl ester
C22 H34 O2
18.249
3,519,978.76
9831415
(9cis)-Retinal
C20 H28 O
18.25
23,205,473.84
6436082
Bis(2-ethylhexyl)adipate
C22 H42 O4
19.249
648,409.29
7641
Phthalic acid
C8 H6 O4
19.249
468,285.38
1017
Bis(2-ethylhexyl) phthalate
C24 H38 O4
19.257
66,697,492.22
8343
Stearamide
C18 H37 N O
20.144
1,184,511.61
31292
Choline
C5 H13 N O
25.18
128,907,165.10
305
Potential Mechanism of Phytochemicals from DL in
Diabetic Pathway:
Eighteen compounds could interact with a minimum of
one of the target proteins at low binding energy. Ursolic
acid, rutin, and 19-Nortestosterone are the compounds
with the lowest binding energy for ɑ-Amylase, DPP4,
and PTP1B, respectively (table 3). Unfortunately, not all
of the screened compounds have good potential for
protein target inhibitors. Protein-ligand structure analysis
revealed that only 14 compounds could interact directly
with several essential residues in each targeted protein
(figure 1-3).
Table 3. Selected compounds based on binding affinity lower than
or equal to 7 kcal/mol.
Compound
Binding Energy (kcal/mol)
ɑ-
Amylase
DPP4
PTP1B
(3aR,8R,8aR,9aR)-8-Hydroxy-
8a-methyl-3,5-
bis(methylene)decahydronaphtho
[2,3-b]furan-2(3H)-one
-7.9
-8.4
-6.6
(9cis)-Retinal
-7.0
-8.0
-6.4
19-Norandrostenedione
-8.4
-8.6
-7.1
19-Nortestosterone
-8.0
-8.9
-9.3
Icariside B1
-7.4
-7.8
-6.8
Coumaric acid
-6.0
-6.2
-7.2
Daidzein
-8.1
-7.7
-7.8
Galaxolidone
-8.2
-8.2
-6.4
Ilicic Acid
-7.7
-8.3
-7.1
Isoquercetin
-8.2
-8.1
-7.2
Mesterolone
-8.6
-8.6
-6.8
Nootkatone
-7.5
-7.6
-6.2
Oleanolic acid
-9.5
-8.9
-8.5
Psilostachyin B
-7.8
-8.8
-7.1
Rutin
-8.8
-9.1
-7.6
Scopoletin
-5.8
-6.7
-7.2
Trans-3-Indoleacrylic Acid
-6.5
-7.0
-7.4
Ursolic acid
-10.1
-8.9
-7.9
Ursolic Acid, Oleanolic Acid, Isoquercetin,
Psilostachyin B, Rutin, 9-cis-Retinal, and Icariside B1
were the compounds that been able to bind directly to the
active sites of ɑ-Amylase. Those compounds could
interact with the ɑ-Amylase mostly at HIS305 by
hydrophobic or hydrogen bond interaction. Some
compounds also bind with other key residues in the
active sites, including ASP197, GLU233, and ASP300.
Rutin and oleanolic acid are the compounds with the
most binding sites in the active sites of ɑ-Amylase with
three different interaction at the key residues (figure 1).
Figure 1. Structural orientation and residues interaction of ɑ-
amylase along with ursolic acid (A, H), oleanolic acid (B, I),
isoquercetin (C, J), psilotachyin B (D, K), rutin (E, L), 9cis-retinal
(F, M), and icariside B1 (G, N).
Different from the ɑ-Amylase, DPP4 has higher
selectivity to bind with the analyzed compounds. There
were three compounds bound to DPP4 at the active sites,
i.e., Isoquercetin, Rutin, and Icariside B1. GLU205,
GLU206, TYR547, SER630, HIS740 were the active
sites of DPP4, which interacted with all of those three
compounds. Interestingly, Isoquercetin and Rutin have
similar binding sites with one additional interaction of
catalytic residues at ARG125 (figure 2).
Research J. Pharm. and Tech. 15(7): July 2022
3237
Figure 2. The visualization of structural orientation and residues
interaction of DPP4 along with isoquercetin (A, D), rutin (B, E),
and icariside B (C, F).
Seven compounds could bind with the PTP1B at its
catalytic sites. 19-Nortestosterone, Ilicic Acid, 19-
Norandrostenedione, Scopoletin, Coumaric Acid, Trans-
3-Indoleacrylic Acid, and Daidzein were the compounds
that have interaction with the catalytic sites of PTP1B.
Remarkably, Scopoletin and Trans-3-Indoleacrylic Acid
were the compounds that could interact with more
catalytic residues. In contrast, Daidzein was the
compound that has less interaction with catalytic
residues. In general, PHE182, ALA217, and ARG221
are the most preferred residues of those compounds
(figure 3).
Figure 3. Structural orientation and residues interaction of PTP1B
along with 19-Nortestosterone (A, H), ilicic acid (B, I), 19-
Norandrostenedione (C, J), scopoletin (D, K), coumaric acid (E, L),
trans-3-indoleacrylic acid (F, M), and daidzein (G, N).
Drug Likeness Characteristics of Screened
Phytochemicals:
Drug-likeness properties and SAR were predicted using
Swiss-ADME webserver and molinspiration,
respectively. Six criteria, including lipophilicity,
molecular size, polarity, insolubility, unsaturation, and
flexibility, were employed to predict the drug-likeness
properties of each screened compound. The pink areas
represent the most favorable criterias with high
similarity as the drug. Accordingly, 19-
Norandrostenedione, 19-Nortestosterone, Icariside B1,
Ilicic Acid, and Psilostachyin B were the compounds
with the most resemblance with drug (figure 4A).
Further, SAR prediction discovered that nine out of
fourteen compounds have potential as both enzyme
inhibitors and nuclear receptor ligands (figure 4B).
Figure 4. Drug-likeness properties of each screened compound
according to bioavailability radar from Swiss-ADME (A) and SAR
prediction using Molinspiration (B).
DISCUSSION:
Natively grown in Africa and Indian subcontinent, DL
has been labeled as underutilized crops due to its limited
global market potential and unpopular nutritional sources
10. Nevertheless, DL has been used in different regions of
the world as human food and animal feed32. Consisting
of adequate main macronutrients needed for daily food
intake, DL has promising potential as nutritional therapy
for several metabolic diseases including DM10. Diet
management has been suggested for diabetic patients to
maintain plasma glycemic levels33,34. Consuming high
fiber and protein content can increase insulin response
and prevent plasma glycemic augmentation33,3537. Also,
low-fat nutritional sources help fulfill energy
requirement and prevent cardiovascular risk33. With the
high protein, fibers, and low-fat composition, DL has
worthy potential for dietary intervention in diabetes
management.
Phenolic acid is major secondary metabolite founded in
DL, particularly in raw beans38. Some phenolic acids
including ferulic acid and coumaric acid make several
major phenolic acid in DL, and those compounds were
identified and confirmed at present study39. Other
dominant polyphenol compound, rutin, also identified39.
Phenolic acid has been proved to exhibits an anti-
diabetic nature, particularly by inhibiting
ɑ-amylase 21,23,24,4042. Therefore, this result discover a
wide potential of DL as anti-diabetic agent.
Research J. Pharm. and Tech. 15(7): July 2022
3238
Regulating glucose metabolism and insulin performance
are the key factors in diabetes management21,24,43,44. An
enzyme called ɑ-amylase plays a vital role in glucose
metabolism from dietary intake 45. Targeting its catalytic
sites could lead to inhibition of the catalytic activity of
ɑ-amylase then prevent uprising glycemic levels15,19. In
the present study, Ursolic Acid, Oleanolic Acid,
Isoquercetin, Psilostachyin B, Rutin, 9-cis-Retinal, and
Icariside B1 from DL extract could bind with some key
residues of ɑ-amylase in the catalytic sites as mentioned
in the earlier experiments19,46. Therefore, the interaction
of those compounds with ɑ-amylase implies plasma
glucose regulation.
Insulin sensitization also the primary outcome in
diabetes therapy4. As the proteins involved in the insulin
signaling process, DPP4 and PTP1B frequently used as
the target for increasing insulin sensitivity17,25,47.
ARG125, GLU205, TYR547, SER630, ASP708,
ASN710, and HIS740 have been reported as catalytic
residues in DPP420. Interaction in those residues could
alter the biomechanism of DPP4, driving to the
enhancement of glucose-dependent insulin secretion48.
Also, addressing DPP4 for diabetes therapy has gained
more attention and gave promising recovery effects49.
Thus, blocking DPP4 by Isoquercetin, Rutin, and
Icariside B1 from DL has immense opportunity to
improve the health of diabetic patients.
Augmenting insulin sensitization can be reached by
altering PTP1B activity50,51. Recently, allosteric and
catalytic sites blocking of PTP1B have been reported.
Directing LEU192, ASN193, PHE196, GLU276,
PHE280, and TRP291 generate allosteric inhibition52,
while ARG47, ASP48, PHE182, SER216, ALA217,
GLY218, ILE219, GLY220, ARG221, and GLN266
perform catalytic inhibition53. With some compounds
interacting at the catalytic sites, particularly PHE182,
ALA217, and ARG221, DL may serve as a catalytic
inhibitor for PTP1B and ameliorates insulin-signaling
impairments.
The drug-likeness and drug promiscuity of a compound
strongly associate with its physicochemical properties
(PP)54,55. With the suitable PP, a compound will achieves
an adequate absorption, distribution, efficacy,
metabolism, and excretion (ADME) and prevent adverse
drug reactions54,56. Lipophilicity, molecular size,
polarity, solubility, saturation, and flexibility were
determined based on XLOGP3, molecular weight, total
polar surface area (TPSA) value, log S, fraction of
carbons in the sp3 hybridization, and number of rotatable
bond, respectively31. 19-Norandrostenedione, 19-
Nortestosterone, Icariside B1, Ilicic Acid, and
Psilostachyin B were the most compatible compound
with those described properties. Thus, those compounds
has high probability to have excellent bioavailability,
flexibility, and affinity to the target proteins. In advance,
19-Nortestosterone, 19-Norandrostenedione, Icariside
B1, and Psilostachyin B also have a reasonable
probability of giving biological activity as an enzyme
inhibitor and nuclear receptor ligands. Consequently,
those compounds seem to have great potential for
modulating glucose metabolism and insulin signaling
fault in diabetes mellitus patients and good diet therapy
for complementary medicine.
CONCLUSION:
DL may serves as suitable dietary interventions for
diabetes therapy with good nutritional contents and
numerous biologically active compounds. Several
compounds, mainly 19-Norandrostenedione, 19-
Nortestosterone, Icariside B1, Ilicic Acid, and
Psilostachyin B highly probable to act as glucose
metabolism modulator and insulin signalling repairmen
agent through inhibiting ɑ-amylase, DPP4, and PTP1B,
correspondingly.
CONFLICT OF INTEREST:
The authors declare no potential conflicts of interest
concerning this research.
ACKNOWLEDGMENTS:
The authors thank to Ministry of Research, Technology,
and Higher Education, the Republic of Indonesia for
funding this research (Grant no.
229/SP2H/LT/DRPM/2019).
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