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   2021| April-June  | Volume 12 | Issue 2  
    Online since April 27, 2021

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Structure-based virtual screening of bioactive compounds from Indonesian medical plants against severe acute respiratory syndrome coronavirus-2
Maria Apriliani Gani, Ahmad Dzulfikri Nurhan, Saipul Maulana, Siswandono Siswodihardjo, Dewi Wara Shinta, Junaidi Khotib
April-June 2021, 12(2):120-126
Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) is a virus that causes the infectious disease coronavirus disease-2019. Currently, there is no effective drug for the prevention and treatment of this virus. This study aimed to identify secondary metabolites that potentially inhibit the key proteins of SARS-CoV-2. This was an in silico molecular docking study of several secondary metabolites of Indonesian herbal plant compounds and other metabolites with antiviral testing history. Virtual screening using AutoDock Vina of 216 Lipinski rule-compliant plant metabolites was performed on 3C-like protease (3CLpro), RNA-dependent RNA polymerase (RdRp), and spike glycoprotein. Ligand preparation was performed using JChem and Schrödinger's software, and virtual protein elucidation was performed using AutoDockTools version 1.5.6. Virtual screening identified several RdRp, spike, and 3CLpro inhibitors. Justicidin D had binding affinities of −8.7, −8.1, and −7.6 kcal mol−1 on RdRp, 3CLpro, and spike, respectively. 10-methoxycamptothecin had binding affinities of −8.5 and −8.2 kcal mol−1 on RdRp and spike, respectively. Inoxanthone had binding affinities of −8.3 and −8.1 kcal mol−1 on RdRp and spike, respectively, while binding affinities of caribine were −9.0 and −7.5 mol−1 on 3CLpro and spike, respectively. Secondary metabolites of compounds from several plants were identified as potential agents for SARS-CoV-2 therapy.
  2 2,823 342
Protective effect of purple corn silk extract against ultraviolet-B-induced cell damage in human keratinocyte cells
Watcharaporn Poorahong, Sukanda Innalak, Malyn Ungsurungsie, Ramida Watanapokasin
April-June 2021, 12(2):140-146
Ultraviolet-B (UVB) could lead to inflammation and cell death induction. Purple corn silk (PCS), part of female flower of corn has multiple pharmacological properties. This investigation focused on determining the preventive effects of PCS extract on human keratinocyte HaCaT cell damage induced by UVB irradiation. Cells were irradiated with 25 mJ/cm2 UVB after pre-treated with PCS extract for 1 h. Then, the cells were then placed in culture medium followed by subsequent experiments. Cell survival was determined by MTT assay. The immunofluorescence, DCFH-DA, JC-1, and Hoeshst33342 staining assays were used to determine γ-H2AX, intracellular reactive oxygen species (ROS), membrane potential of mitochondria, and nuclear condensation, respectively. Western blot analysis was used to investigate the proteins expression. The statistically significant comparison was calculated by analysis of variance at P < 0.05. The fluorescence and protein band intensity were quantified by Image J densitometer. The results indicated cell survival was increased upon PCS extract pretreatment followed by UVB exposure. PCS extract decreased γ-H2AX expression, intracellular ROS overproduction, and nuclear condensation in cells induced by UVB. Furthermore, The PCS extract pretreatment attenuated apoptosis response through stabilized mitochondrial membrane potential, decreased apoptosis mediator proteins including Bax, Bak, cleaved-caspases, and cleaved-PARP, and increased Bcl-2 and Bcl-xL expression comparing to the UVB-treated control. This finding demonstrated that the PCS extract can reduce the deleterious effects from UVB exposure through decreased intracellular ROS, DNA damage, and apoptosis induction on HaCaT cells.
  2 1,576 267
Potential anti-alopecia constituents from Theobroma cacao: An in silico study
Dikdik Kurnia, Faruk Jayanto Kelutur, Resmi Mustarichie
April-June 2021, 12(2):169-174
Tinea capitis is local alopecia caused by a dermatophyte infection of the scalp. Trichophyton rubrum produces the squalene epoxidase enzyme, which has a crucial role in prolonged dermatophyte infection, as well as in synthesizing fatty acids in this dermatophyte group. This study analyzes Trichophyton cacao compounds as anti-alopecia by inhibiting the squalene epoxidase enzyme formation, in silico. The structure of T. cacao compounds was prepared using the MolView Web application. The compound docked to squalene epoxidase using AutoDock Vina in PyRx 0.8, followed by PyMOL for visualization, and the Proteins Plus program to analyze the complexity. The binding affinity value of catechin, epicatechin (−8.0 kcal/mol), and anthocyanin (−7.8 kcal/mol) compounds was higher than the positive control (terbinafine, −6.7 kcal/mol). Pre-ADMET demonstrated that catechin and epicatechin had moderate Human Intestinal Absorption (66.71%), but anthocyanin was very good (100%). Caco-2 parameters for catechin and epicatechin were relatively low (<4 nm s− 1), while anthocyanin, theobromine, and terbinafine were within 4–70 nm s− 1. Plasma protein binding shows catechin, epicatechin, and anthocyanin diffuse through the plasma membrane and interact with plasma proteins. The toxicity results for all compounds are mutagenic, and only terbinafine is carcinogenic. Based on the Lipinski's “Rule of Five,” compounds from T. Cacao can be given orally. Catechin and epicatechin compounds have the potential to act as anti-alopecia. These two compounds can diffuse and interact with plasma proteins so they are directly on the target when given orally.
  1 1,572 236
Optimization ultrasonic–microwave-assisted extraction of phenolic compounds from Clinacanthus nutans using response surface methodology
Siriphatr Chamutpong, Chung-Jen Chen, Em-on Chaiprateep
April-June 2021, 12(2):190-195
Clinacanthus nutans (C. nutans) is an edible profitable herb with high phenolic content that recognized herb relieves skin disorder, antityrosinase, and anticancer. Along with these health benefits C. nutans, however, there is no study on the factors that influence the phenolic content of C. nutans extraction by water-based ultrasonic-microwave-assisted extraction (UMAE). The aim of this study evaluates UMAE conditions (ultrasonic power, microwave power, and extraction time) on responses using response surface Box–Behnken design and compared with the hydrothermal extraction. The findings found that the caffeic acid and ferulic acid content decrease with increasing the microwave power and long extraction time (P<0.05). The combination factors significant impact on the phenolic compound are microwave power with a time of extract and ultrasonic with microwave power (P<0.05). The optimization UMAE of C. nutans was ultrasonic power 150 W, microwave power 50 W, and time of extraction 3 min (P < 0.05), and final temperature after extraction should be <60°C. UMAE was a four-fold greater target response and a sixty-fold lower extraction time compared to conventional hydrothermal extraction. The synergistic of ultrasonic and microwave power encourages extraction efficiency, which is advantageous to prepare the high-quality C. nutans extracted raw materials to apply in the nutraceutical, pharmaceutical, and cosmetic industry.
  1 1,026 192
Retrospective and prospective monitoring in post COVID-19 complications and an approach for vigilance in Post-recovery period
Devulapalli S Rao, Yousra A Nomier, Rayan A Ahmed, Amal N Noureldeen
April-June 2021, 12(2):209-214
COVID-19 is a Severe acute respiratory syndrome (SARS-CoV-2). It threatened the whole world and considered as pandemic recently, emergencies and quarantine has been declared all over the world. Many published reviews and research articles, discussed analysis, symptoms, diagnosis, and possible ways of treatments. However, nowadays, more focus is inclined on recovered patients and the possible events faced by these patients in postrecovery period. Specialists, medical care workers are looking for unmistakable approaches to defend their life later on. It is important to have a full background on their physical and psychological status after their recovery with certain guidelines to follow-up. There is more concern, care for family and society as they might suffer from stress, depression, and stigmatization from society. Awareness programs and counseling should be recommended to bring the recovered patients to their normalcy. Surveys and cohort studies will be helpful for prognosis of the disease as well as to be ready to face the second stage of COVID-19. This article will focus on recovered COVID-19 patients, their complications, precautionary methods, and post care.
  1 1,921 298
Molecular docking studies of α-mangostin, γ-mangostin, and xanthone on peroxisome proliferator-activated receptor gamma diphenyl peptidase-4 enzyme, and aldose reductase enzyme as an antidiabetic drug candidate
Rifa'atul Mahmudah, I Ketut Adnyana, Elin Yulinah Sukandar
April-June 2021, 12(2):196-208
α-mangostin, γ-mangostin, and xanthone are some of the marker compounds found in mangosteen (Garcinia mangostana Linn.) whose activity on several treatment targets including toward the peroxisome proliferator-activated receptor gamma (PPAR-γ) receptors, diphenyl peptidase 4 (DPP-4) enzyme, and aldose reductase enzyme is unknown. Although this plant has been predicted to be used as an alternative antidiabetic treatment, it has been proven through several previous studies. This research study used three natural ligands (α-mangostin, γ-mangostin, and xanthone) whose training set was designed using Molecular Operating Environment and then compared them with several drugs on the market that are used in the treatment of diabetes mellitus. The docking molecular results showed that the α-mangostin and γ-mangostin compounds had activity toward PPAR-γ receptor, DPP-4 enzyme, and aldose reductase enzyme by showing almost similar affinity values when compared to the comparison ligands. Meanwhile, xanthone showed unfavorable results. This approach shows that α-mangostin and γ-mangostin are predicted to play a role as antidiabetic mellitus in mangosteen when viewed from these mechanisms.
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Rhaponticin contained Rheum officinale root extract improved Postmenopause symptom of Ovariectomized Rat
Anton Bahtiar, Herlina Tri Setyowati, Retno Rela Mahanani, Azizah Wati, Ade Arsianti, Fadilah Fadilah
April-June 2021, 12(2):175-179
Postmenopausal women have decreased levels of the hormone estrogen. Reduced estrogen levels will often involve many symptoms that reduced quality of life. This research aims to analyze the effects of Rheum officinale root extract on postmenopausal model rats. To this end, thirty rats underwent ovariectomy (OVX) surgery and six rats were operated without having their ovaries removed. The OVX was confirmed by body weight–uterus weight ratio and a vaginal swab. Six groups of the rats were performed: SHAM group and negative control groups are given vehicle; the positive control was assigned tamoxifen; and the extract has been given three doses 7, 35, and 175 mg/200 g BW, respectively, for 30 days. The calcium content of bone ash was measured using atomic absorption spectrophotometer. Blood pressure was evaluated using CODA®, and the metabolites in the blood were assessed using gas chromatography–mass spectrometry (MS) and high-performance liquid chromatography. As a result, using ultra-performance liquid chromatography (UPLC)-MS, we found that the extract's major component was rhaponticin and its metabolites. The bone calcium levels increased with increasing doses of the extract. In the OVX group, the bone calcium content was decreased significantly 51.56% ± 8.9% g compared with the SHAM group 62.97% ±5.6% g, and the administration of Rheum extract could restore the calcium content of the bone to become 69.27% ± 3.8% g. From the above data, we concluded that Rheum root extracts contain astrigin, rhaponticin, rhapontigenin, and desoxyrhaponticin. Rheum root extract could improve calcium content and lipid profiles of OVX rats by stimulation osteoblastogenesis. Rheum root extracts could control the blood pressure of OVX rats by reducing lipid profiles.
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Comparison of simple and rapid extracting methods of free-tags Mycobacterium tuberculosis protein 64 Recombinant Protein from polyacrylamide gel: Electroelution and the optimized passive elution
Sri Agung Fitri Kusuma, Ida Parwati, Toto Subroto, Yaya Rukayadi, Muhammad Fadhlillah, Asep Rizaludin
April-June 2021, 12(2):180-184
In this study, the Mycobacterium tuberculosis protein 64 (MPT64) protein was constructed without any tags to facilitate the purification using column affinity chromatography, but the MPT64 must be obtained as a pure protein. This study was purpose to ensure the efficient extracting method to purify protein MPT64 directly from the polyacrylamide gel. The crude extract of extracellular protein containing MPT64 protein was separated into single protein band and the targeted protein which is located in the size of 24 kDa was excised. Each of the six bands was collected in a sterile microtube to be eluted using electroelution and the optimized of the passive-elution method. Both the elution methods demonstrated the purity level of the MPT64 protein by detecting a solely band on the gel at the 24 kDa. Among the variety of passive-elution time, the highest MPT64 protein concentration was 0.549 mg/ml after elution for 72 h. However, the electroelution result provided higher MPT64 protein concentration, i.e., 0.683 mg/mL. However, based on the recognition of the purified MPT64 protein on commercial detection kit of MPT64 protein, it showed that the positive result was only showed by the passive-elution extracting protein. Therefore, for purifying the protein MPT64 from the sodium dodecyl sulfate-polyacrylamide gel electrophoresis gels, the efficient method was passive elution.
  - 950 171
Anti-inflammatory activity and chemical constituents of red limestone
Thidarat Duangyod, Narawadee Rujanapan, Sorraya Champakam, Rawiwan Charoensup
April-June 2021, 12(2):185-189
Red limestone is a mixture of turmeric (Curcuma longa L.) powder and limestone which is made from burning shells at high temperature. The yellow mixture turns to red color or deep orange because of the reaction between turmeric and calcium carbonate in limestone. Red limestone is traditionally used to treat many diseases such as abscess, cut wound and insect bite. The purpose of this study was to investigate anti-inflammatory activity and chemical constituents of red limestone. The chemical analysis of red limestone extract by liquid chromatography with tandem mass spectrometry revealed that red limestone consisted of alpha-turmerone and curcumanolide B as major components. These compounds were related with the chemical constituents in C. longa extract which is a main ingredient of red limestone. However, curcuminoids were not detected in red limestone extract. Cytotoxicity of red limestone extract was investigated. Macrophage cell lines (RAW 264.7) and human keratinocyte cell lines (HaCaT cells) were investigated cell viability using MTT assay. Red limestone extract was nontoxic to normal cells such as macrophage cells and human keratinocyte cells. Moreover, the inflammatory activity was detected nitric oxide (NO) secretion in RAW 264.7 cells. The result showed that the extracts inhibited NO in dose-dependent manner and IC50 was found to be 102.42 μg/ml. It suggested that red limestone extract had a potential for anti-inflammatory activity.
  - 1,108 188
Quantitative analysis of triterpene lupeol and anti-inflammatory potential of the extracts of traditional pain-relieving medicinal plants Derris scandens, Albizia procera, and Diospyros rhodocalyx
Pathom Somwong, Orawan Theanphong
April-June 2021, 12(2):147-151
Derris scandens, Albizia procera, and Diospyros rhodocalyx have traditionally been used as herbal remedies for pain relief in Thailand. The ethanolic extracts of these plants obtained by Soxhlet extraction were analyzed by the developed high-performance liquid chromatography-diode-array detection method. Lupeol, the anti-inflammatory triterpene, was selected as a chemical marker for this investigation. All extracts together with that compound were further evaluated for their potential on anti-inflammatory activity using 5-lipoxygenase inhibition assay. Lupeol in each extract was quantified and expressed in the range of 21.44 ± 0.89–40.72 ± 0.40 mg per 100 g of crude drug and the enzyme inhibitory activity of all tested extracts presented as half-maximal inhibitory concentration values ranged between 63.71 ± 2.09 and 91.09 ± 1.40 μg/mL. This study shows that the developed analytical method is effective for analyzing triterpene lupeol in these plants and also reveals the relationship between a lupeol content and the anti-inflammatory effect.
  - 1,313 202
Enhanced cytotoxic effects of Clinacanthus nutans and doxorubicin in combination toward breast cancer cell lines
Sry Suryani Widjaja, Rusdiana , M Ichwan
April-June 2021, 12(2):152-156
Breast cancer is one of the most common cancers with a relatively high mortality rate. Despite the advancement of its medical treatments, many patients are still seeking complementary alternative medicines, namely Clinacanthus nutans which is found mainly in South-East Asian countries. We aim to find the antioxidant properties and cytotoxic activity of the plant extract toward breast cancer cell lines Michigan Cancer Foundation-7 (MCF7) and T47D individually and in combination with doxorubicin. Extractions of C. nutans with ethanol, n-hexane, and ethyl acetate were done using rotatory vacuum evaporators with the reflux method. Screening of biochemical properties was conducted. Antioxidant activity was measured toward α, α-diphenyl-β-picrylhydrazyl (DPPH) with IC50 scores were shown to be highest in ethyl acetate extract. Cytotoxic effects of all three extracts were shown to be low in both MCF7 and T47D cells. However, combinations of 125 μg/ml n-hexane extract of C. nutans, and 0.1 μg/ml doxorubicin in T47D cancer cells showed further proliferation reduction compared to the single administration. The results suggested possible synergisms of the treatment combination.
  - 1,008 178
Acute toxicity test of kenikir leaf (Cosmos caudatus H.B.K) ethanolic extract on Wistar white male rats with fixed dose procedure method and its effect on histopathology of pancreatic cells
Herlina Herlina, Annisa Amriani, Indah Permata Sari, Elsa Fitria Apriani
April-June 2021, 12(2):157-161
In this study, acute toxicity of kenikir leaf (Cosmos caudatus HBK) ethanolic extract was conducted on Wistar white male rats with fixed dose procedure. The extraction method used was maceration using 70% ethanol. A dose of 2000 mg/kgBW was determined as the starting dose based on the preliminary test result. The rats used in the main test were divided into the normal group and the 2000 mg/kgBW dose group, each used five animals in each group. The results of the test showed that there were no deaths or toxic symptoms both of the normal group and the 2000 mg/kgBW dose group. The conducted preliminary test results a dose of 2000 mg/kgBW as the starting dose. Next, main test is done toward two groups of rats: Normal group and 2000 mg/kgBW dose group each consist of five animals. The main test results in neither deaths nor toxic symptoms from those groups. The range of toxic doses of kenikir leaf ethanolic extract that can cause acute toxicity is >2000 mg/kgBW, and hence, this experiment classified in the practically nontoxic category. Statistical analysis on effect to macroscopic organs of the liver, heart, and kidney showed no significance (P > 0.05) from kenikir leaf ethanolic extract. Average levels of biochemical parameters from the 2000 mg/kgBW group and the normal group were in the normal range. Ethanolic extract at a dose of 333 mg/kg BW does not cause severe pancreatic damage, and hence, it is considered safe for use as an antidiabetic.
  - 1,124 194
Bioactivities of karanda (Carissa carandas Linn.) fruit extracts for novel cosmeceutical applications
Monsicha Khuanekkaphan, Warachate Khobjai, Chanai Noysang, Nakuntwalai Wisidsri, Suradwadee Thungmungmee
April-June 2021, 12(2):162-168
The aim of this research was to determine the total phenolic content (TPC), antioxidation, antiaging, and antibacterial activities of Carissa carandas Linn., and aims at the novel plant sources which is utilized for their cosmeceutical applications. The two conditions (fresh and dried) and three stages (unripe, ripe, and fully ripe) of C. carandas were extracted by ethanolic maceration. Folin–Ciocalteu assay was used for determining the TPC. 2,2-diphenyl-1-picrylhydrazyl (DPPH) and 2,2′-azinobis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) assays were used for estimating antioxidant activity. The inhibitory tyrosinase activities were measured using the modified dopachrome assay. Antiaging was evaluated by inhibition of collagenase and elastase, and antibacterial activities. The result of six extracts from C. carandas showed that the highest phenolic content and elastase inhibition of the fresh fruit in fully ripe stage were 100.31 ± 2.64 mg GAE/g extract and 14.11% ± 0.95%, respectively. The fresh fruit in the unripe stage showed that the strongest percentage of DPPH IC50 and collagenase inhibitory activity were 29.11 ± 0.23 μg/mL and 85.94% ± 2.21%, respectively. The ethanolic extract of unripe dried fruit exhibited the highest antioxidant activity in the of ABTS assay, with an IC50 of 0.17 ± 0.01 μg/mL. The MBC displayed the dried fruit ripe stage anti Cutibacterium acnes, Staphylococcus epidermidis, and Staphylococcus aureus strains were 25.0, 25.0, and 16.25 mg/mL, respectively. The fresh fruit in the ripe stage showed that the strongest inhibition tyrosinase was 93.88% ± 5.64%. The conclusion of this research indicates that the fresh fruit of C. carandas fruit extracts has high potential as a novel cosmeceuticals' applications to antiaging and skin whitening. The dried fruit in ripe stage extract has the most effective ingredient for antiacne products.
  - 1,502 384
The effect of variation of tetrahydropentagamavunon-0 concentration in lotion and emulgel formula toward acute dermal irritation study
Ritmaleni , Dina Suci Susilo Putri, Tia Wulandari, Abdul Karim Zulkarnain, Mimiek Murrukmihadi
April-June 2021, 12(2):127-131
Tetrahydropentagamavunon-0 (THPGV-0) is a curcumin metabolite analog which known has a higher antioxidant activity than Vitamin E. This compound has been formulated in lotion as antiaging cosmetics, but the irritation effect is unknown yet. This study aims to analyze the effect of variation of THPGV-0 concentration in lotion and emulgel formula toward acute dermal irritation. The concentrations of THPGV-0 varied to 0.1%, 0.2%, and 0.4% in lotion/emulgel and tested for their physical properties such as organoleptic, homogeneity, pH, spreadability, and adhesion. Acute dermal irritation test is done in accordance with the In vivo Nonclinical Toxicity Test Guidelines by the Indonesian Food and Drug Administration (BPOM). This study showed that Primary Irritation Index (PII) value concentrations of 0.1%, 0.2%, and 0.4% THPGV-0 in lotion formula are 0.014, 0.014, and 0.028 (close to 0) and in emulgel formula are 0.08 at concentration of 0.1%, 0.33 at concentration of 0.2%, and 0.25 at concentration of 0.4%. PII of 0.1%, 0.2%, and 0.4% THPGV-0 in lotion and emulgel is included in negligible irritation response. Hence, the both of THPGV-0 formula in lotion and emulgel are considered safe to use on skin according to this study.
  - 1,236 230
Molecular docking studies and ADME-Tox prediction of phytocompounds from Merremia peltata as a potential anti-alopecia treatment
Syawal Abdurrahman, Ruslin Ruslin, Aliya Nur Hasanah, Resmi Mustarichie
April-June 2021, 12(2):132-139
Alopecia is a condition in which some or all of the hair from the scalp is lost. One recent preventative measure is the inhibition of the enzyme 5-α-reductase. Inhibition of the enzyme 5-α-reductase converts circulating testosterone to its more potent metabolite, dihydrotestosterone. Ethnobotically, Merremia peltata is used as a baldness medicine by utilising compounds contained within the leaves. This research aimed to test activity of 18 known compounds contained within M. peltata) as anti-alopecia. Activity was based on their interaction with the androgen receptor (PDB code 4K7a) using molecular docking and ADME-Tox prediction. The stages of research performed were: preparation of androgen protein structure databases; preparation and optimization of three-dimensional structures of compounds using ChemDraw 8.0; molecular docking to the androgen receptor protein using Autodock 1.5.6.; and ADME-Tox prediction using the pkCSM tool. The following test compounds had strong bond energies (ΔG): compound 16 (olean-12-en-3beta-ol, cinnamate)-7.71 kcal/mol, compound 17 (alpha-amyrine)-6.34 kcal/mol, and Finasteride-6.03 kcal/mol. Interestingly, the ΔG of compound 16 (olean-12-en-3beta-ol, cinnamate) is better than of minoxidil (-4.8 kcal/mol) and also to gold-standard treatment compound, finasteride. ADME-Tox prediction for compound 16 showed favorable results in several metrics such as skin permeability, absorption, and distribution. Compound 16 (olean-12-en-3beta-ol, cinnamate) is therefore a potential androgen receptor antagonist and may be beneficial in the treatment of alopecia.
  - 1,792 341
Egg white-induced inflammation models: A study of edema profile and histological change of rat's paw
Elisabeth Natalia Barung, Jovie Mien Dumanauw, Meilany Feronika Duri, Donald Emilio Kalonio
April-June 2021, 12(2):109-112
The egg white was used to induce rat paw inflammation, with inadequate references to explain its mechanism. It's contained protein was identified as an allergen was suspected to trigger an inflammatory reaction. This research was aimed to evaluate the use of egg white as an inflammatory inductor in inflammation animal models through edema profile and histological change. Male Wistar rats were divided into three groups, which were given λ-carrageenan, fresh takes of the hen's egg white, and sterile saline solution. Edema was induced by subcutaneous injection of 0.1 ml of λ-carrageenan (1%), egg white, and sterile saline solution as the control in the hind paw of rats. Paw volume was measured before and then at 1, 2, 3, 4, 5, 6, and 24 h after the inductor injection. Paw tissue was taken for evaluation of rats' paw histological change. The data were analyzed by one-way ANOVA followed by LSD test. The results of the study showed that the egg white could induce rat paw inflammation. Edema formation began in the 1st h and reached the peaks in the 2nd h after the subcutaneous injection of egg white. A number of leukocyte cells were also found in the inflamed paw tissues. Egg white was potential as an edema inductor for animal models of inflammation for the evaluation of new drugs or natural product with anti-inflammation activity.
  - 3,680 376
Molecular dynamics simulation of Fe-NO2 At-alpha mangostin as radiopharmaceutical model for detection of fatty acid synthase in cancer
N Elly Rosilawati, Muhamad Yusuf, Achmad Hussein S. Kartamihardja, Shaharum Samsuddin, Muchtaridi Muchtaridi
April-June 2021, 12(2):113-119
α-mangostin is a xanthone compound isolated from mangosteen pericarp. It is known as an anticancer through induction of apoptotic process by inhibiting fatty acid synthase (FAS) receptor. α-mangostin is a potentially useful ligand for diagnostic purposes in the form of complexes with a radionuclide such as 68Gallium (68Ga). Unfortunately, α-mangostin could not be directly labeled with radionuclides. In order to be labeled, a chelator such as 1,4,7-triazacyclononane-1,4,7-triacetic acid (NOTA), a derivative (NO2At), is required. The aim of this study was to find out the interaction of Fe-NO2At-α-mangostin complex compound against FAS receptor using molecular dynamics software. Both the metals have similar chemical characteristics. The results showed a strong interaction between Fe-NO2At-α-mangostin complex compound and FAS receptor. The molecular dynamic showed the complex compound Fe-NO2At-α-mangostin in FAS-KS which produced a bond-free energy values (ΔG) of − 96.7 kcal/mol, forming hydrogen bonds with amino acid residues Glu 115 and Ser 114. The model of molecular dynamic result could be used as a model for the production of 68Ga-α-mangostin in radiopharmaceutical.
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