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Ade Arsianti
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INDONESIA
Indonesian Journal of Medical Chemistry and Bioinformatics
Published by Universitas Indonesia
ISSN : -     EISSN : 29633818     DOI : -
Core Subject : Science,
Chemistry Computer Science & IT
The Indonesian Journal of Medical Chemistry and Bioinformatics (IJMCB) provides a forum for disseminating information on both the theory and the application of in silico, in vitro, and in vivo methods in the analysis and design of molecules, phytochemistry, medicinal chemistry and bioinformatics. Indonesian Journal of Medical Chemistry and Bioinformatics was published by Department of Medical Chemistry, Faculty of Medicine, Universitas Indonesia. This peer-reviewed academic open access journal has its first publish in in August 2022 and formerly publish every March and August. The scope of the journal encompasses papers which report new and original research and applications in the following areas: 1. Phytochemical and Medicinal chemistry (identification of targets, design, synthesis and evaluation of biological target) 2. Bioinformatics (genomic profiling, mutation analysis) 3. Molecular modeling (pharmacophore, molecular docking, molecular dynamic simulation) 4. Protein Modeling 5. Network Pharmacology and protein-protein interaction 6. Genomic 7. Metagenomics
Arjuna Subject : Kedokteran - Kedokteran (Lain-Lain)
Articles 35 Documents
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Single Nucleotide Polymorphisms in Plasmodium falciparum Genes: Their Roles in Antimalarial Drugs Resistance and Recent Detection Strategies
Indonesian Journal of Medical Chemistry and Bioinformatics
Publisher : UI Scholars Hub

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Abstract

Introduction: Malaria is a serious tropical disease with Plasmodium falciparum as its most well-known causative parasite for producing higher levels of late stage parasites that leads to sequestration in vital organs which could lead to death. There is a growing trend of antimalarial drugs resistance against Plasmodium falciparum. Molecular assessment using polymerase chain reaction could trace the presence of mutation and also determine single-nucleotide polymorphism (SNP) in Plasmodium falciparum genes. This SNP can determine the particular population’s response to antimalarial drugs. Objectives: This study aims to examine the relationship between SNP in Plasmodium falciparum genes and antimalarial drugs resistance. Methods: Literature searches were carried out through various databases which were then collected and analyzed. Result: We identified various SNPs from eleven known genes in Plasmodium falciparum, each SNPs causes a different mechanism which contributes to antimalarial drug resistance. Mechanisms varying from slower drug clearance to drug transport activity alteration. Conclusion: Results from most studies included in this review suggest that SNPs in Plasmodium falciparum genes participate in the resistance against various antimalarial drugs via several mechanisms and may be necessary for parasite survival when stressed.
Serum Metabolomic Profiling for Colorectal Cancer using Machine Learning
Indonesian Journal of Medical Chemistry and Bioinformatics
Publisher : UI Scholars Hub

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Abstract

Background: Colorectal cancer is one of the deadliest diseases with a high prevalence worldwide and is characterized by the appearance of adenomatous polyps in the colon mucosa which are at high risk of developing into colorectal cancer. This study aims to use serum metabolites as promising non-invasive biomarkers for colorectal cancer detection and prognostication. Differences in serum metabolites in patients with adenomatous polyps, colorectal cancer, and healthy controls are considered to be able to support the prognosis of colorectal cancer. Methods: Metabolite dataset is taken from the Metabolomic Workbench. Analysis and validation are carried out in silico using machine learning methods. Results: From a total of 234 samples, 113 metabolites were found and 5 metabolites; histidine, lysine, glyceraldehyde, linolenic acid, and aspartic acid were identified as the most significant in differentiating the sample groups. CTD analysis showed that aspartic acid and histidine are associated with the biological pathways of colorectal cancer progression and significant metabolites are associated with cancer-related phenotypes. Conclusion: The serum metabolites differ in colorectal cancer and healthy control. The significant metabolites can be used as a consideration in selecting colorectal cancer biomarkers, but improvisation is needed to obtain more accurate biomarkers.
Phytochemical Profile and Cervical Anticancer Activity of an In Vitro n-Hexane Extract of Kunto Dewo Fruit (Kigelia pinnata) Peel and Flesh Isbandiputri, Swarnasari Nurandita; Dwira, Surya; kristanty, diyah
Indonesian Journal of Medical Chemistry and Bioinformatics
Publisher : UI Scholars Hub

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Abstract

Cervical cancer is the fourth highest cancer occurring and causes death in women. Therefore, adequate management is needed to prevent its development. Currently, the treatment has a variety of adverse side effects, so it needs alternative treatments that are supportive and with minimal side effects. One way is to use herbal plants, such as the Kunto Dewo (Kigelia pinnata) plant which is often used as traditional medicine. This plant has antimicrobial and cytotoxic effects on cancer cells. Knowing the phytochemical profile and in-vitro anticancer activity of the n-hexane extract of peel and flesh of Kunto Dewo (Kigelia pinnata) fruit against cervical cancer HeLa cells. The peel and flesh of Kigelia pinnata fruit are macerated in n-hexane solvent then the resulting filtrate is evaporated to become an extract. The extract is used for phytochemical profile, carry out through phytochemical screening, thin layer chromatography, calculation of total phenol, and total flavonoids. The extract was also tested for cytotoxic activity against cervical cancer HeLa cells using MTT assay. The n-hexane extract of the peel and flesh of the kigelia pinnta fruit contains triterpenoids. In TLC analysis, there were found 4 components in the n-hexane extract of Kigelia pinnata fruit peel and 8 components in the n-hexane extract of Kigelia pinnata fruit flesh. The cytotoxic activity of the n-hexane extract of the peel and flesh of Kigelia pinnata fruit is included in the moderately active category. The n-hexane extract of the peel and flesh of the kigelia pinnata fruit has potential as an anti-cervical cancer.
Phytochemical Constituent and Antioxidant Activity Evaluation of Red Seaweed Eucheuma sp.
Indonesian Journal of Medical Chemistry and Bioinformatics
Publisher : UI Scholars Hub

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Abstract

Oxidative stress is a condition in which there is an imbalance between production of free radicals and protective response via antioxidant system. There are endogenous and exogenous antioxidants, however as age increases, there is a reduction in endogenous antioxidant, thus the search for potential exogenous antioxidants which could be derived from natural resources are needed. Indonesia is a megabiodiversity country which has more than 30,000 species of plants and animals. Red seaweed Eucheuma sp. is one of marine macroalgae species which shows potent biological activities. This study aims to determine the phytochemical constituent and to evaluate the antioxidant activity of red algae Eucheuma sp. Seaweed Eucheuma sp. obtained from Lombok, Nusa Tenggara Barat, Indonesia, were extracted by maceration process using three solvents, n-hexane, ethyl acetate, and ethanol, sequentially. Each extract was analyzed for its phytochemical constituents by phytochemistry screening, thin layer chromatography, total phenolic content, total flavonoid content, and total triterpenoid content. Evaluation of antioxidant activity for ethyl acetate extract and ethanol extract were done using DPPH method. Phytochemical analysis of Eucheuma sp. shows positive result for steroid and triterpenoid. Thin layer chromatography analysis of the Eucheuma sp. extracts showed total of 11 phytochemical constituents. Quantitative analysis revealed that the highest value in ethyl acetate extract, with total phenolic content of 29.57 mg gallic acid equivalent/g extract, total flavonoid content of 0.54 mg quercetin equivalent/g extract, and total triterpenoid content of 1.08 mg ursolic acid equivalent/g extract. Moreover, ethylacetate extract of Eucheuma sp. demonstrated an active antioxidant activity against DPPH free radical with IC50 value of 27.96 µg/mL. Thus, ethylacetate extract of Eucheuma sp. derived from Lombok, Indonesia, has a potential to be developed as a natural antioxidant.
Metabolomic Insights into Tuberculosis: Machine Learning Approaches for Biomarker Identification
Indonesian Journal of Medical Chemistry and Bioinformatics
Publisher : UI Scholars Hub

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Abstract

The lung parenchyma is largely impacted by the infectious condition known as pulmonary tuberculosis (pulmonary TB) when the immune system creates a wall around the germs in the lungs, a tiny, hard bulge known as a tubercle develops, earning the disease the name tuberculosis. Although the majority of TB germs target the lungs, they can also harm other bodily organs. The identification of TB biomarkers, which are crucial for diagnosis, treatment monitoring, risk analysis, and prognosis, has been the subject of extensive research. Differences in metabolites between normal cells and tuberculosis are considered to be able to support the diagnosis of tuberculosis. Metabolite data was taken from the Metabolomic workbench and further identification and prediction were carried out in silico. A total of 44 samples found 69 metabolites which were then carried out further analysis. Found as many as 5 metabolites that play an important role in tuberculosis. Of the 5 metabolites, 2 candidate biomarkers were found which are known to have potential as biomarkers. The candidate biomarkers for these metabolites are trans-3-methyluric acid and nicotinic acid. However, this simulation needs further testing to obtain more accurate biomarkers and support the diagnosis.
In silico Prediction of Sodium-Glucose Co-Transporter-2 (SGLT2) Inhibition Activity by Allium Fistulosum Compound Based on SkelSpheres Molecular Descriptor
Indonesian Journal of Medical Chemistry and Bioinformatics
Publisher : UI Scholars Hub

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Abstract

The Sodium-Glucose co-transporter-2 (SGLT2) inhibitor represents a novel agent for the treatment of type 2 diabetes. Drugs of this class function by inhibiting glucose reabsorption in the kidneys, thereby controlling blood glucose levels. It is known that SGLT2 inhibitors activate the AMPK signaling pathway by increasing the expression and activity of AMP-activated protein kinase (AMPK). In vivo tests have demonstrated that ethanolic and aqueous extracts of Welsh onion leaves (Allium fistulosum L) can reduce body weight, liver weight, adipocyte size, and enhance AMP-activated protein kinase (AMPK) expression. In this study, the inhibitory activity (IC50) of compounds within Allium fistulosum against SGLT2 was predicted using the Support Vector Regression (SVR) predictive model and the SkelSpheres descriptor. The results of the predicted IC50 measurements for compounds present in the 70% ethanol extract of Allium fistulosum in silico indicate that 4 tyramine derivatives and 1 decursidate compound exhibit Excellent or Potent inhibitor activity criteria (IC50 < 1 µM). Among these, the four tyramine group compounds are the isomers N-trans-feruloyltyramine and N-cis-feruloyltyramine, as well as the isomers N-trans-feruloyl-3'-methoxytyramine and N-cis-feruloyl-3'-methoxytyramine. The findings of this study suggest that the ability of Allium fistulosum to enhance AMPK expression is possibly achieved through the inhibition of SGLT2.
A Computational Exploration: Docking Analysis of Compounds from Foeniculum vulgare as Potential Aromatase Inhibitors for Endometriosis Candidate Therapy Suryandari, Dwi Anita; Sari, Puji; Sunaryo, Hadi; Istiadi, Khaerunissa Anbar
Indonesian Journal of Medical Chemistry and Bioinformatics
Publisher : UI Scholars Hub

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Abstract

Aromatase inhibitors (AI) have controlling symptoms and size of endometriotic implants, making them a promising second-line therapy for endometriosis treatment.pretreatment with letrozole, an AI, combined with leuprolide acetate and resveratrol has been found to improve in vitro fertilization (IVF) outcomes in women mild endometriosis.in this study we screening and analysis of ten phenolic compounds from Foeniculum vulgare using molecular docking with Mcole server.from this results showed that three phenolic trans resveratrol (TR), caempherol coumaril (CC) have low gibbs energy compare with resveratrol (R). The binding modalities of compound TR and compound R were hydrogen-bonding between the hydroxyl and oxygen atom and Thr310 and hydrophobic interactions with Phe187, Ala272, Asp275, Ala189.and compound R exhibited cation-π interactions between Val336 as binding activity from aromatase.aromatase inhibitors and resveratrolfrom fennel lies in the potential of resveratrol to modulate hormonal pathways, including aromatase inhibition.
Basic Structure of the Pharmacophore Virtual Screening Protein 7kg7 for Candidate Therapeutic Options COVID-19 Al Fiqri, Ahmad Ridha
Indonesian Journal of Medical Chemistry and Bioinformatics
Publisher : UI Scholars Hub

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Abstract

Coronavirus disease (COVID-19) caused by severe acute respiratory syndrome, namely coronaviruses (SARS-CoV-2) has been a pandemic to date and is contagious with relatively high mortality rates. Various efforts have been made to control the pandemic to finding the best solution to reduce the spread such as rapid detection based on molecular and serological, as well as efforts to find the best medicine for COVID-19 patients continue to be carried out. We analyzed and concluded that the presatovir compound is capable of being a substitute for the native protein ligand 7KG7, this is proved with a ΔG value of -13.22 kcal/mol and a constant inhibition value of 202.12 pM smaller than the native ligand. Other compounds such as tipranavir and montelukast with ΔG values of -10.99 and -10.81 kcal/mol as well as constant inhibition values at 11.95 and 8.77 nM also indicate that the three test ligands are better than the native ligands. Another supporting factor of this finding was the fact that test ligands were discovered to possess hydrogen bonds that were either greater than or equivalent to those of the initial ligand. The third test ligand exhibited a promising affinity as a possible substitute for native ligand, however, it is imperative to carefully evaluate and take into account the ADMETOX (Absorption, Distribution, Metabolism, Excretion, and Toxicology) elements before to proceeding with the in-vitro or in-vivo phase.
Phytochemical Screening, Antioxidant Activity, and Cytotoxicity of Ethanol, Ethyl Acetate, and n-Hexane Kluwak (Pangium edule) Extract on MCF-7 Breast Cancer Cells Abidin, Raniindra Khalisha Soediro; Arsianti, Ade
Indonesian Journal of Medical Chemistry and Bioinformatics
Publisher : UI Scholars Hub

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Abstract

Introduction: Breast cancer occurs quite high and is one of the main causes of death in Indonesia and the world. Current treatment for cancer is expensive and has varying degrees of success and can cause side effects for patients. Kluwak (Pangium edule), whose reseach is still limited has the potential to be used as an alternative treatment for breast cancer. Methods: Kluwak powder was macerated using three different types of solvents to obtain ethanol extract, ethyl acetate extract and n-hexane kluwak extract. Phytochemical tests and thin layer chromatography (TLC) were carried out to determine the type and amount of phytochemical components of kluwak extract. The antioxidant activity of kluwak extract was tested using the DPPH method and the cytotoxic effect on MCF-7 breast cancer cells was determined using the MTT test. Results: The phytochemical components contained in kluwak extract include flavonoids, alkaloids, triterpenoids and glycosides. The ethanol extract of kluwak showed very weak antioxidant activity (IC50 = 26459 µg/ml), while the antioxidant activity of the ethyl acetate and n-hexane extracts could not be determined. Ethyl acetate and n-hexane kluwak extracts also had a moderate cytotoxic effect on MCF-7 breast cancer cells with IC50 values respectively 132.79 µg/ml and 232.93 µg/ml while the ethanol extract had a weak cytotoxic effect with values IC50 667.91 µg/ml.Conclusion: Kluwak (Pangium edule) extract contains phytochemical compounds and cytotoxic effects on MCF-7 breast cancer cells, so it has the potential to be developed as a therapeutic agent in the management of breast cancer.
Phytochemical Assay and in – Vitro Cytotoxicity Assessment of Cassava Peel (Manihot esculenta) from Ethanol and Ethyl Acetate Extract Against Cervical Cancer Cells (HeLa) Soejono, Alice Hari; Dwira, Surya; Sari, Puji
Indonesian Journal of Medical Chemistry and Bioinformatics
Publisher : UI Scholars Hub

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Introduction: Cervical cancer is a type of cancer that develops in a woman’s cervix. It is a result of HPV (Human Papilloma Virus) and is one of the deadliest types of cancer. Some cervical cancer management including chemotherapy, which until recently continues to develop to cure the condition, is relatively expensive and comes with multiple different side effects. Method: Manihot esculenta undergoes multilevel maceration with the solvent of ethanol and ethyl acetate. This leads to the formation of ethanol extract and ethyl acetate extract of Manihot esculenta that is analyzed through phytochemical assay and thin layer chromatography (TLC) to determine the phytochemical components present. This is then followed by cytotoxicity assessment against Hela cervical cancer cells using MTT test. Result: Manihot esculenta peel contains secondary metabolites including tannin, flavonoid, alkaloid, and triterpenoid. Cytotoxicity activity evaluation for ethanol shows moderate cytotoxicity with IC50 value of 228.26 μg/mL. While ethyl acetate shows active cytotoxicity activity with IC50 value of 56.47 μg/mL. The data distribution of IC50 value of all extracts is normal (p>0.05). There was a statistically insignificant difference in IC50 value between extracts based on one-way ANOVA. Conclusion: Manihot esculenta peel contains phytochemical components that are cytotoxic towards HeLa cervical cancer cells.

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