Samudra.
Sukardiman.
, & Widyowati.
Phytochemical Compounds of Ethanol Extract Kigelia africana (Lam.
) Benth.
from Pericarpium.
Fructus, and Semen using LCMS/MS and in Silico Study (Potential of Phosphodiesterase-5 Inhibito.
JURNAL INFO KESEHATAN, 23.
, 688-704.
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org/10.
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Vol24.
Iss4.
| 688
Jurnal Info Kesehatan Vol.
No.
Desember 2025, pp.
P-ISSN 0216-504X.
E-ISSN 2620-536X
DOI: 10.
31965/infokes.
Vol23.
Iss4.
Journal homepage: https://jurnal.
id/index.
php/infokes RESEARCH Open Access Phytochemical Compounds of Ethanol Extract Kigelia africana (Lam.
) Benth.
Pericarpium.
Fructus, and Semen using LCMS/MS and in Silico Study (Potential of Phosphodiesterase-5 Inhibito.
Rizka Putra Samudra1a*.
Sukardiman2b.
Retno Widyowati2c Master Program of Pharmaceutical Sciences.
Faculty of Pharmacy.
Airlangga University.
Surabaya.
Indonesia Department of Pharmaceutical Sciences.
Faculty of Pharmacy.
Airlangga University.
Surabaya.
Indonesia Email: putrasamudra.
rps@gmail.
Email: sukardiman@ff.
Email: rr-retno-w@ff.
Received: 12 September 2024 Revised: 15 October 2024 Accepted: 9 November 2025 Abstract Erectile dysfunction can be treated by pharmacological therapy with phosphodiesterase-5 inhibitors (PDE5-I).
One plant that has a function as a phosphodiesterase-5 inhibitor is Kigelia africana (Lam.
) Benth.
Research on Kigelia africana (Lam.
) Benth.
An extract as a Phosphodiesterase type 5 (PDE .
inhibitor is still lacking.
This research aims to determine the phytochemical compounds in the 70% ethanol extract of the pericarpium, fructus and semen of Kigelia africana (Lam.
) Benth.
with LC-MS/MS and to determine the ligand-protein interaction through in-silico studies.
In previous studies, no one compared each part of the Kigelia africana (Lam.
) Benth.
as an aphrodisiac.
The results of the identification of the 70% ethanol extract of Kigelia africana (Lam.
) Benth.
found several alkaloids, flavonoids, iridoids, phenolics, polyphenols, coumarins, steroids and fatty acids.
Based on the results of molecular docking on 70% ethanol extract of pericarpium, fructus and semen of Kigelia africana (Lam.
) Benth.
, 18 compounds, 20 compounds and 18 compounds were obtained sequentially, which were analyzed using LC-MS/MS.
The sitosterol compound with (OIG = -8.
90 kcal/mo.
was identified in the three parts of the 70% ethanol extract sample of kunto bimo fruit, which showed the highest affinity for binding to the target protein compared to sildenafil with (OIG = -8.
68 kcal/mo.
Sitosterol compound has the same amino acid residues as the native ligand, namely ILE A:824.
TYR A:664.
ALA A:779.
ILE A:768.
ALA A:767.
LEU A:765.
ASN A:661.
HIS A:613.
PHE A:786.
VAL A:782.
LEU A:804.
MET A:816.
PHE A:820 in hydrophobic bonds.
Phytochemical compounds from Kigelia africana (Lam.
) Benth.
It has the potential as an alternative additional therapy and a promising source for the discovery of new drugs as aphrodisiacs targeting PDE5.
Keywords: Kigelia africana (Lam.
) Benth.
Inhibitor of Phosphodiesterase type 5.
PDE 5.
LCMS/MS.
Molecular docking.
Corresponding Author:
Rizka Putra Samudra Master Program of Pharmaceutical Sciences.
Faculty of Pharmacy.
Airlangga University.
Surabaya.
Indonesia Email: putrasamudra.
rps@gmail.
AThe Author.
This article is distributed under the terms of the Creative Commons Attribution-NonCommercial-ShareAlike 4.
0 International License, which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author.
and the source, provide a link to the Creative Commons license, and indicate if changes were made.
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INTRODUCTION
Sexual dysfunction (SD) is more common in men with 50-70 years of age will experience a decrease in the concentration of Leydig cells by 40%, and there will be a decrease in Follicle Stimulating Hormone (FSH) and Luteinizing Hormone (LH) which results in decreased testosterone levels (Zulkarnain et al.
, 2.
Sexual dysfunction can be caused by neurological disorders, hormonal imbalances, stress, lifestyle, genetic factors, underlaying disease factors (Yafi, et al.
, 2.
The chronic inability to get and sustain a penile erection, which leads to inadequate sex, is known as ED (Araujo, et al.
, 1.
According to earlier research.
ROS and oxidative stress play a major role in the pathogenesis of ED (Araujo, et al.
, 1998.
Ritchie, et al.
, 2021.
Sikka, et al.
, 2001.
Jin, et al.
, 2.
An imbalance between prooxidants, hydroxyl radicals (OH*), nitric oxide (NO*), and free radicals .
nd antioxidants' capacity to generate excessive reactive oxyge.
leads to oxidative stress (Sikka, et al.
, 2001.
Jin, et al.
, 2008.
Sikka, et al.
, 1995.
Kunwar, et al.
, 2.
Although oxidative stress and ROS have been shown to play a role in the pathophysiological mechanisms of both male and female infertility (Agarwal, et al.
, 2.
their impact on ED has not been thoroughly investigated.
However, early research has demonstrated a strong correlation between the generation of ROS and ED, particularly in animal models of diabetes (Agarwal, et al.
, 2.
Therapy to treat erectile dysfunction involves administering phosphodiesterase-5 inhibitor (PDE5-I) drugs such as sildenafil, but long-term use can cause dilatation of blood vessels resulting in headaches, dyspepsia, myalgia, flushing, cyanopsia, angina pectoris, myocardial infarction, arrhythmia, hypertension, priapism, hearing loss, vision loss, nonartheritic arterial ischemic optic neuropathy (NAION) (Huang, et al.
, 2.
An alternative to overcome this problem is to use one of the plants which empirically has aphrodisiac activity, namely Kigelia africana (Lam.
) Benth.
from the Bignoniaceae family, or in Indonesia known as Kunto Bimo Fruit.
This species is an endemic plant originating from sub-Saharan Africa and mostly comes from tropical Africa.
Apart from that, it is also spread in tropical America.
Indonesia and Malaysia (Byhlmann, et al.
, 2.
Empirically, kunto bimo fruit can be used as a treatment for genital infections, infertility, increasing libido, aphrodisiac, skin diseases, cancer and tumors (Halder, et al.
, 2.
Kigelia africana plant contains several secondary metabolite compounds that have been studied, including alkaloids, iridoids, naphthoquinones, flavonoids, coumarins, terpenes, terpenoids, steroids and phenylethanoid glycosides, new compounds that have strong antioxidant, antimicrobial and anticancer activity such as verbascoside, verminoside and pinnatal (Bello, et al.
, 2016.
Khairuddin, et al.
, 2023.
Putri, 2.
The purpose of this study is to evaluate Kigelia africana (Lam.
) Benth.
's potential as a medicinal aphrodisiac.
The phytochemical compounds in the 70% ethanol extract of the pericarpium, fructus, and semen of the kunto bimo fruit (Kigelia africana (Lam.
) Benth.
) will be identified in this instance using LC-MS/MS analysis.
The phytochemical compounds thus identified will then be used as ligand compounds in molecular docking to examine the phytochemical compounds' binding affinity with the target protein, phosphodiesterase type 5 (PDE .
(PDB ID: 1UDT) (Palanichamy, et al.
, 2.
The reason this study uses 70% ethanol extract samples of pericarpium, fructus and semen of Kigelia africana (Lam.
) Benth because in previous studies there is still no research that examines the content of compounds in each part of Kigelia africana (Lam.
) Benth fruit.
This research aims to determine the phytochemical compounds in the 70% ethanol extract of the pericarpium, fructus and semen of Kigelia africana (Lam.
) Benth.
with LC-MS/MS and to determine the ligand-protein interaction through in-silico studies.
Samudra.
Sukardiman.
, & Widyowati.
Phytochemical Compounds of Ethanol Extract Kigelia africana (Lam.
) Benth.
from Pericarpium.
Fructus, and Semen using LCMS/MS and in Silico Study (Potential of Phosphodiesterase-5 Inhibito.
JURNAL INFO KESEHATAN, 23.
, 688-704.
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| 690
RESEARCH METHOD
This study employed a true experimental research design, integrating laboratory-based experimentation with computational .
n silic.
analysis to comprehensively investigate the chemical composition and biological potential of Kigelia africana fruit.
The experimental approach combined phytochemical profiling using advanced analytical instrumentation with molecular docking simulations to evaluate bioactive compound interactions at the molecular Liquid chromatographyAetandem mass spectrometry (LCAeMS/MS) was utilized to identify chemical constituents present in the pericarpium, fructus, and semen of Kunto bimo fruit (Kigelia africana (Lam.
) Benth.
During chromatographic separation, polar compounds eluted earlier, followed by less polar compounds.
Chromatogram peaks were detected using a QToF-MS detector (Xevo G2-S QTof.
Waters.
USA).
Samples were injected using a 5 AAL microsyringe and introduced four times into an ultra-performance liquid chromatography (UPLC) system (Waters.
USA) equipped with an ACQUITY UPLC BEH C18 column .
m, 2.
1 y 50 m.
Ionization was performed using positive electrospray ionization (ESI ) with a mass detection range of 50Ae1200 m/z.
The source and desolvation temperatures were set at 100 AC and 350 AC, respectively, with collision energies ranging from 4 to 60 eV.
The cone gas flow rate was maintained at 0 L/h, while the desolvation gas flow rate was set at 793 L/h.
Gradient elution was conducted using solvent A .
ater with formic aci.
and solvent B .
cetonitrile with formic aci.
at a flow rate of 0.
2 mL/min.
Chromatographic data acquisition and peak analysis were performed using MestReNova software (Pratama et al.
, 2023.
Roy et , 2015.
Chambers et al.
, 2014.
Eurofins, 2022.
Chawla et al.
, 2.
The in silico component of this research was conducted using a computational workstation consisting of an Asus X515 laptop equipped with an IntelA CoreE i7 processor, 0 GB of 2400 MHz RAM.
NVIDIAA GeForceA MX330 graphics, and the MicrosoftA WindowsA 10 Pro operating system, with internet connectivity.
Software tools utilized in this study included Discovery Studio VisualizerA.
AutoDock ToolsA version 1.
AutoGrid 6 (The Scripps Research Institute.
USA).
PyMOLA.
Open BabelA.
Marvin SketchA (ChemAxo.
Notepad , and LigPlot .
Online databases such as the Protein Data Bank.
PubChem.
SCFBio, and PcKSM were accessed to retrieve structural and bioinformatics The three-dimensional structure of the phosphodiesterase-5 inhibitor (PDE5-I) protein was obtained from the Protein Data Bank (PDB ID: 1UDT).
Ligand structures, including test compounds identified through LCAeMS/MS analysis and reference compounds, were retrieved in SDF format from the PubChem database.
Ligand structures were prepared and optimized using Marvin Sketch version 20.
21 to ensure appropriate geometry and protonation states prior to docking simulations.
Molecular docking studies were performed using the crystal structure of the PDE5-I Prior to docking, water molecules were removed, and missing residues as well as hydrogen atoms were added to stabilize the protein structure.
Energy minimization of ligands was carried out using the MMFF94 force field, while the protein structure was minimized using the GROMOS96 force field.
Docking simulations employed a grid box with a spacing of 0.
yI and dimensions of 60 y 60 y 60, centered at coordinates x = 1.
676, y = 68.
288, and z = The Lamarckian Genetic Algorithm was applied with a population size of 150 individuals and a maximum of 2,500,000 energy evaluations across 100 docking runs.
The optimal docking pose was determined based on the lowest binding energy .
G) and inhibition constant (K.
Key ligandAeprotein interactions and functional amino acid residues involved in binding were visualized and analyzed using Discovery Studio Visualizer (Gandjar, 691 | https://doi.
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RESULTS AND DISCUSSION
Liquid chromatographyAetandem mass spectrometry (LCAeMS/MS) was employed to identify the phytochemical constituents present in the 70% ethanol extracts of the pericarpium, fructus, and semen of kunto bimo fruit (Kigelia africana (Lam.
) Benth.
This analytical technique was selected due to its superior sensitivity and selectivity compared with conventional liquid chromatography methods, enabling reliable detection of compounds present at low concentrations.
The analytical principle of LCAeMS/MS involves the injection of a sample solution containing target analytes into a high-pressure liquid chromatography system, where the mobile phase transports the sample through a stationary phase within the LC column.
Differential chemical interactions between the analytes, the stationary phase, and the mobile phase result in distinct migration rates, thereby achieving effective separation of individual components (Eurofins, 2.
Following chromatographic separation, analytes are detected based on their mass-to-charge .
After elution from the LC column, the analytes enter the ion source of the mass spectrometer, where they undergo ionization.
The resulting ions are then separated in the first mass analyzer, which selects a specific m/z value referred to as the parent ion.
This parent ion subsequently enters the collision cell, where it is fragmented through collision-induced The generated fragment ions are then analyzed in the second mass analyzer, producing ions known as daughter ions with characteristic m/z values.
The combined analysis of parent and daughter ion spectra provides a unique molecular fingerprint that enables precise identification of each analyte (Chambers et al.
, 2.
Based on the LCAeMS/MS identification results, a total of 18 compounds were detected in the pericarpium extract, 20 compounds in the fructus extract, and 18 compounds in the semen extract, as presented in Table 1.
Table 3, and Table 2, respectively.
The metabolomic profiling revealed a diverse range of secondary metabolites, including alkaloids, flavonoids, iridoids, phenolics, polyphenols, coumarins, steroids, and fatty acids, indicating the rich phytochemical composition of Kigelia africana fruit.
Molecular docking analysis was subsequently conducted to evaluate the binding interactions between the identified compounds and the phosphodiesterase-5 inhibitor (PDE5-I) receptor protein (PDB ID: 1UDT).
The selection of PDB ID 1UDT was based on its biological relevance as a human PDE5 protein complexed with the native ligand sildenafil, which is widely used as a reference compound in studies related to aphrodisiac and vasodilatory activity.
Docking protocol validation was performed by re-docking the native ligand into the protein binding site to confirm the reliability of the docking parameters.
The choice of this receptor was further supported by extensive prior evidence regarding its role in aphrodisiac activity, the availability of comprehensive structural information, and the open accessibility of the crystallographic data.
The strength and stability of ligandAereceptor interactions were assessed based on free binding energy .
G) values and key amino acid interactions within the active site.
The docking results for compounds identified from the 70% ethanol extracts of the pericarpium, fructus, and semen of kunto bimo fruit (Kigelia africana (Lam.
) Benth.
) against the PDE5-I receptor are summarized in Table 1.
Table 2, and Table 3.
Among these.
Table 1 demonstrates that the top three compounds from the pericarpium, fructus, and semen extracts exhibited the most favorable binding conformations, characterized by the lowest free binding energy values.
Specifically, the bioactive compound with the lowest binding energy in the 70% ethanol extract of the pericarpium was sitosterol, with a iG value of Oe8.
90 kcal/mol.
This was followed 7-hydroxy-7-methyl-1-{.
,4,5-trihydroxy-6-.
oxan-2-y.
1H,4aH,5H,6H,7aH-cyclopenta.
pyran-5-yl 4-hydroxybenzoate, which exhibited a iG value of Oe7.
40 kcal/mol, and piperine, with a iG value of Oe7.
14 kcal/mol.
These results suggest that the identified compounds possess strong binding affinities toward the PDE5-I receptor, supporting their potential bioactivity.
Samudra.
Sukardiman.
, & Widyowati.
Phytochemical Compounds of Ethanol Extract Kigelia africana (Lam.
) Benth.
from Pericarpium.
Fructus, and Semen using LCMS/MS and in Silico Study (Potential of Phosphodiesterase-5 Inhibito.
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Table 1.
Compound docking results from LC-MS/MS of 70% ethanol extract of the pericarpium of kunto bimo fruit (Kigelia africana (Lam.
) Benth.
) against 1UDT.
Mass [M-.
Calculated .
Fragmenta Tentative Compound Energy Binding .
cal/mo.
Inhibitor
Sitosterol
(C29H50O)
7-hydroxy-7methyl-1-{.
o xan-2-y.
pyra n-5-yl 4hydroxybenzoate (C22H28O.
74 AAm Piperine (C17H19NO.
84 AAm 5-hydroxy-6methoxy-7methyl-2-.
chr omen-4-one (C18H16O.
54 AAm 1 AAm 67 AAm 9 AAm 62 AAm 16 AAm 49 AAm Dimethylpinocem (C17H16O.
3-Hydroxy-7.
4'182.
(C18H16O.
8-p314.
Coumaroylharpag (C24H30O.
2-hydroxy-3-.
methylbut-2-en-1163.
4-dione (C15H16O.
Verbascoside (C29H36O.
Cinchonain (C24H20O.
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Mass [M-.
Tentative Compound Energy Binding .
cal/mo.
Inhibitor Ajugol (C15H24O.
AAm 4-Coumarinol (C9H6O.
AAm (C9H10O.
31 AAm -{[.
-2hydroxy-3-[.
propyl phosphonat.
oxy }ethy.
trimethylaz (C25H54NO6P) 53 AAm
Lysophosphatidyl
(C26H50NO7P)
31 AAm 35 AAm 68 mm Calculated .
Fragmenta tion .
5-dihydroxy2.
cyclopent-2-en1-y.
acetic acid (C9H14O.
-5-methyl-3[.
11-trihydroxy11-[.
-5hydroxy-6tetradecyloxan-2y.
-5hfuran-2-one (C35H64O.
Neoeriocitrin (C27H32O.
The bioactive compound with the lowest free bond energy in the 70% ethanol extract of the fructus of the kunto bimo fruit (Kigelia africana (Lam.
) Benth.
) is sitosterol with (OIG = 8.
90 kcal/mo.
, followed by piperine with (OIG = -7.
14 kcal/mo.
, and 5-hydroxy-6-methoxy7-methyl-2-.
-methylpheny.
chromen-4-one with (OIG = -6.
91 kcal/mo.
Table 2 shows that the three best results of molecular docking on 70% ethanol extract of kunto bimo fruit (Kigelia africana (Lam.
) Benth.
), the compound 5-hydroxy-6-methoxy-7methyl-2-.
-methylpheny.
chromen-4-one has been found, which is a flavonoid compound.
Samudra.
Sukardiman.
, & Widyowati.
Phytochemical Compounds of Ethanol Extract Kigelia africana (Lam.
) Benth.
from Pericarpium.
Fructus, and Semen using LCMS/MS and in Silico Study (Potential of Phosphodiesterase-5 Inhibito.
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, 688-704.
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| 694
This flavonoid compound works by increasing dehydroepiandrosterone levels, which play a role in increasing testosterone hormone levels and encouraging sexual behavior in men (Rusdi, et al.
, 2018.
Wardani, et al.
In addition, flavonoid and alkaloid compounds also have peripheral action, namely by helping to relax the corpus cavernosum, thereby triggering an erection (Chauhan, 2014.
Indrisari, 2018.
Istiqamah, 2.
Table 2.
Compound docking results from LC-MS/MS of 70% ethanol extract of the fructus of Kunto Bimo fruit (Kigelia africana (Lam.
) Benth.
) against 1UDT.
Mass [M-.
Tentative Compound Energy Binding .
cal/mo.
Inhibitor
Sitosterol
(C29H50O)
Piperine (C17H19NO.
84 AAm 5-hydroxy-6methoxy-7methyl-2-.
chromen-4one (C18H16O.
54 AAm Dimethylpinoc (C17H16O.
10 AAm 67 AAm 9 AAm 62 AAm Verbascoside (C29H36O.
16 AAm Cinchonain (C24H20O.
49 AAm Calculated .
Fragmentation .
3-Hydroxy7.
4'trimethoxyflav (C18H16O.
8-pCoumaroylhar (C24H30O.
2-hydroxy-3.
-methylbut2-en-1-y.
(C15H16O.
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Mass [M-.
Calculated .
Fragmentation .
Tentative Compound Energy Binding .
cal/mo.
Inhibitor Ajugol (C15H24O.
AAm 4-Coumarinol (C9H6O.
AAm AAm 53 mm 31 mm 66 mm 35 mm 2-[.
hydroxypentan -2-y.
-6{[.
n-2y.
methyl }oxane-3.
(C16H30O.
-{[.
-2hydroxy-3[.
methylhexadec y.
propyl x.
trime (C25H54NO6P) Gentisic Acid (C7H6O.
25 mm 1Hexadecanoyl-
20 mm Lysophosphati (C26H50NO7P) 1-Stearoyl-snglycero-3phosphocholin
(C26H54NO7P)
ydroxyme thy.
cyclopent -2-en-1y.
acetic acid (C9H14O.
Samudra.
Sukardiman.
, & Widyowati.
Phytochemical Compounds of Ethanol Extract Kigelia africana (Lam.
) Benth.
from Pericarpium.
Fructus, and Semen using LCMS/MS and in Silico Study (Potential of Phosphodiesterase-5 Inhibito.
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, 688-704.
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| 696
Mass [M-.
Calculated .
Fragmentation .
Tentative Compound
sn-glycero-3phosphocholin
(C24H50NO7P)
-5-methyl3-[.
11trihydroxy-11[.
-5hydroxy-6tetradecyloxan -2y.
5h-furan-2-one (C35H64O.
Neoeriocitrin (C27H32O.
Energy Binding .
cal/mo.
Inhibitor 68 mm Table 3 show that, the bioactive compound with the lowest free binding energy in the 70% ethanol extract of semen from the kunto bimo fruit (Kigelia africana (Lam.
) Benth.
) is sitosterol with (OIG = -8.
90 kcal/mo.
, followed by Sterekunthal A with (OIG = -8.
04 kcal/mo.
, and .
-8-hydroxy-2-methyl-2-.
-methylpent-3-en-1-y.
chromene-5,10-dione with (OIG = -7.
92 kcal/mo.
Based on previous research.
Beta sitosterol is a natural steroid found in the Kigelia africana (Lam.
) Benth plant.
The presence of secondary metabolite beta sitosterol can increase libido through the mechanism of increasing androgen production and playing a role in the biosynthesis of dihydrotestosterone, thereby increasing testosterone levels in the body (Agyare, et al.
, 2.
Increased testosterone levels are related to increased libido (Andini, 2014.
Wahdaningsih, et al.
, 2.
Testosterone is synthesized from a cholesterol precursor known as pregnenolone.
Pregnolon will then be converted into progesterone which will act as a precursor in inducing the formation of androgens such as testosterone (Hafez, 2.
In the three samples of 70% ethanol extract of pericarpium, fructus and semen of kunto bimo fruit (Kigelia africana (Lam.
) Benth.
), piperine compound was obtained which is a compound of the alkaloid group.
Alkaloid compounds also play a role in increasing dilation of the blood vessels of the genitals, namely by helping to relaxation the smooth muscles of the corpus cavernosum which triggers an erection (Arifien, 2.
Table 3.
Compound docking results from LC-MS/MS of 70% ethanol extract of the semen of Kunto Bimo fruit (Kigelia 696fricana (Lam.
) Benth.
) against 1UDT.
Mass [M-.
Calculated .
Fragmentatio Tentative n .
Compound
Sitosterol
(C29H50O)
Energy Binding .
cal/mo.
Inhibitor 39 nm 697 | https://doi.
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Mass [M-.
Calculated .
Fragmentatio Tentative n .
Compound Sterekuntha (C20H18O.
-8hydroxy-2methyl-2309.
-3-en-1137.
0602 y.
10-dione (C20H20O.
7-hydroxy7-methyl-1{.
ydroxym ethy.
2-y.
pyran-5yl 4hydroxyben (C22H28O.
Piperine (C17H19NO3 8-p314.
Coumaroyl 0915 (C24H30O.
thyl 3-.
1119 heny.
prop2-enoate (C17H22O.
Verbascosi (C29H36O.
Cinchonain (C24H20O.
Energy Binding .
cal/mo.
Inhibitor 28 AAm 58 AAm 74 AAm 84 AAm 9 AAm 68 AAm 16 AAm 49 AAm Samudra.
Sukardiman.
, & Widyowati.
Phytochemical Compounds of Ethanol Extract Kigelia africana (Lam.
) Benth.
from Pericarpium.
Fructus, and Semen using LCMS/MS and in Silico Study (Potential of Phosphodiesterase-5 Inhibito.
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, 688-704.
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| 698
Mass [M-.
Calculated .
Fragmentatio Tentative n .
Compound Ajugol (C15H24O.
Poacic Acid (C19H18O.
Coumarinol (C9H6O.
-{[.
-2hydroxy-3[.
methylhexa decy.
trimethyla (C25H54NO6 Lysophosp
(C26H50NO7
ydrox ymethy.
cy en-1y.
acetic (C9H14O.
Gentisic Acid (C7H6O.
Energy Binding .
cal/mo.
Inhibitor 96 AAm 39 nm 11 AAm 53 mm 31 mm 35 mm 25 mm 68 mm 699 | https://doi.
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Mass [M-.
Calculated .
Fragmentatio Tentative n .
Compound Energy Binding .
cal/mo.
Inhibitor 11[.
5-hydroxy6tetradecylo xan-2y.
-5h-furan2-one (C35H64O.
Neoeriocitr (C27H32O.
Based on figure 1, the sitosterol compound has the same amino acid residues as the native ligand, namely ILE A: 824.
TYR A: 664.
ALA A: 779.
ILE A: 768.
ALA A: 767.
LEU A: 765.
ASN A: 661.
HIS A: 613.
PHE A: 786.
VAL A: 782.
LEU A: 804.
MET A: 816.
PHE A: 820 in hydrophobic bonds.
The compound 7-hydroxy-7-methyl-1-{.
,4,5-trihydroxy-6.
oxan-2-y.
has the same amino acid residues as the native ligand, namely ILE A:768.
ALA A:767.
LEU A:765.
VAL A:782.
PHE A:786.
PHE A:820.
TYR A:664.
LEU
A:804.
HIS A:613.
ALA A:823.
MET A:816 in hydrophobic bonds and GLY A:817 in hydrogen bonds.
While the piperine compound has the same amino acid residues as the native ligand, namely PHE A: 786.
ILE A: 768.
ALA A: 767.
LEU A: 804.
MET A: 816.
LEU A:
PHE A: 820.
VAL A: 782 in hydrophobic bonds and GLY A: 817 in hydrogen bonds.
The types of bonds produced mostly occur in hydrophobic bonds, so it is predicted that the 7-hydroxy-7-methyl-1-{.
,4,5-trihydroxy-6-.
oxan-2-y.
piperine compounds have active sides in hydrophobic bonds.
Figure 1.
Protein-Ligand Interactions of the three best docking results of 70% ethanol extract samples of the pericarpium of the Kunto Bimo fruit (Kigelia africana (Lam.
) Benth.
) (A)
Sitosterol (B) 7-hydroxy-7-methyl-1-{.
,4,5-trihydroxy-6-.
oxan-2-y Based on figure 2, the sitosterol compound has the same amino acid residues as the native ligand, namely ILE A: 824.
TYR A: 664.
ALA A: 779.
ILE A: 768.
ALA A: 767.
LEU A: 765.
ASN A: 661.
HIS A: 613.
PHE A: 786.
VAL A: 782.
LEU A: 804.
MET A: 816.
PHE A: 820 in hydrophobic bonds.
The piperine compound has the same amino acid residues as the native ligand, namely PHE A:786.
ILE A:768.
ALA A:767.
LEU A:804.
MET A:816.
LEU A:765.
PHE A:820.
VAL A:782 in hydrophobic bonds and GLY A:817 in hydrogen bonds.
While the Samudra.
Sukardiman.
, & Widyowati.
Phytochemical Compounds of Ethanol Extract Kigelia africana (Lam.
) Benth.
from Pericarpium.
Fructus, and Semen using LCMS/MS and in Silico Study (Potential of Phosphodiesterase-5 Inhibito.
JURNAL INFO KESEHATAN, 23.
, 688-704.
https://doi.
org/10.
31965/infokes.
Vol24.
Iss4.
| 700
5-hydroxy-6-methoxy-7-methyl-2-.
-methylpheny.
chromen-4-one compound has the same amino acid residues as the native ligand, namely LEU A:765.
ILE A:768.
TYR A:664.
ALA A:767.
VAL A:782.
LEU A:804.
PHE A:786.
PHE A:820.
MET A:816 in hydrophobic bonds.
The types of bonds produced often occur in hydrophobic bonds, so it is predicted that the 5-hydroxy-6-methoxy-7-methyl-2-.
chromen-4-one have active sides in hydrophobic bonds.
Figure 2.
Protein-Ligand Interactions of the three best docking results of 70% ethanol extract samples of the fructus of the Kunto Bimo fruit (Kigelia africana (Lam.
) Benth.
) (A) Sitosterol (B) Piperine (C) 5-hydroxy-6-methoxy-7-methyl-2-.
-methylpheny.
chromen-4 Based on figure 3, the sitosterol compound has the same amino acid residues as the native ligand, namely ILE A: 824.
TYR A: 664.
ALA A: 779.
ILE A: 768.
ALA A: 767.
LEU A: 765.
ASN A: 661.
HIS A: 613.
PHE A: 786.
VAL A: 782.
LEU A: 804.
MET A: 816.
PHE A: 820 in hydrophobic bonds.
The compound sterekunthal A has the same amino acid residues as the native ligand, namely ALA A:767.
LEU A:765.
LEU A:804.
MET A:816.
PHE A:820.
PHE A:786.
VAL A:782 in the hydrophobic bond.
While the compound .
-8-hydroxy-2-methyl2-.
-methylpent-3-en-1-y.
chromene-5,10-dione has the same amino acid residues as 701 | https://doi.
org/10.
31965/infokes.
Vol23.
Iss4.
the native ligand, namely LEU A:765.
ALA A:767.
PHE A:786.
ALA A:783.
VAL A:782.
LEU A:804.
MET A:816 in the hydrophobic bond.
The types of bonds produced often occur in hydrophobic bonds, so it is predicted that the compounds sitosterol, sterekunthal A and .
-8hydroxy-2-methyl-2-.
-methylpent-3-en-1-y.
chromene-5,10-dione have active sites in hydrophobic bonds.
Figure 3.
Protein-Ligand Interactions of the three best docking results of 70% ethanol extract samples of semen from the fruit of Kunto Bimo (Kigelia africana (Lam.
) Benth.
) (A) Sitosterol
(B)
Sterekunthal (C) .
-8-hydroxy-2-methyl-2-.
-methylpent-3-en-1y.
chromene-5,10-dione.
Kunto bimo fruit (Kigelia africana (Lam.
) Bent.
contains phenol, sterol, flavonoid and terpenoid compounds that are thought to have aphrodisiac effects (Bello et al.
, 2.
Phenol group compounds can increase spermatogenesis by affecting the hypothalamus-psituitarygodanal axis and increase testosterone by inhibiting the conversion of testosterone to estrogen involving phosphodiesterase inhibition.
Sterol group compounds can activate body receptors such as testosterone hormones so that they can increase libido.
Flavonoid compounds play a role in increasing testosterone hormones and encouraging sexual behaviour in men by increasing dehydroepiandrosterone levels.
Flavonoids and alkaloids increase blood flow to the sexual organs by the mechanism of nitric oxide synthase (Indrisari et al.
, 2.
In addition, these two classes of compounds also have peripheral action, which helps relax the corpus cavernosum so that it triggers an erection (Wardani & Santoso, 2.
Terpenoid compounds can increase the concentration of testosterone in the blood (Chauhan et al.
, 2.
In previous studies, the content of phenol, sterol, flavonoid and terpenoid compounds in Kigelia africana (Lam.
) Benth plants that are efficacious as aphrodisiacs is mostly found in the Samudra.
Sukardiman.
, & Widyowati.
Phytochemical Compounds of Ethanol Extract Kigelia africana (Lam.
) Benth.
from Pericarpium.
Fructus, and Semen using LCMS/MS and in Silico Study (Potential of Phosphodiesterase-5 Inhibito.
JURNAL INFO KESEHATAN, 23.
, 688-704.
https://doi.
org/10.
31965/infokes.
Vol24.
Iss4.
| 702
This research wants to know the compound content of each part of the Kigelia africana (Lam.
) Benth fruit that has the most compound content that has the potential aphrodisiac activity in silico.
Therefore, this study used 70% ethanol extract samples of pericarpium, fructus dan semen of Kigelia africana (Lam.
) Benth fruit.
Based on the results of the study, it can be seen that the semen of Kigelia africana (Lam.
) Benth fruit contain compounds that have the potential for the best aphrodisiac activity based on in silico tests seen from the free energy In addition, there is still no research that examines the content of compounds in each part of the Kigelia africana (Lam.
) Benth fruit.
The results of this study can be used as a reference to find alternative plants that have the potential to have aphrodisiac effectiveness, but still need to do further research using molecular dynamic to determine the stability of the interaction between ligands and receptors.
CONCLUSION
Alkaloids, flavonoids, iridoids, phenolics, polyphenols, coumarins, steroids, and fatty acids are among the compounds derived from the LC-MS/MS analysis results.
18 compounds were obtained from the LC-MS/MS ethanol extract of 70% of the pericarpium of the kunto bimo fruit (Kigelia africana (Lam.
) Benth.
20 compounds were obtained from the LC-MS/MS ethanol extract of 70% of the fructus of the kunto bimo fruit (Kigelia africana (Lam.
) Benth.
and 18 compounds derived from the LC-MS/MS ethanol extract of 70% of the semen of the kunto bimo fruit (Kigelia africana (Lam.
) Benth.
The bioactive compound sitosterol with (OIG = -8.
90 kcal/mo.
was identified in all three parts of the 70% ethanol extract sample of kunto bimo fruit (Kigelia africana (Lam.
) Benth.
In contrast to the positive control, sildenafil (OIG = -8.
68 kcal/mo.
, the bioactive compound sitosterol has the potential to be a PDE5 inhibitor.
The high negative free binding energy (OIG) value implies the effect of spontaneous protein-ligand binding and stabilizes the protein-ligand The lowest binding value correlates with the lowest inhibition constant (K.
REFERENCES