Medicine and Health Sciences Commons^™

Phytochemical Screening, Antioxidant Activity, And Cytotoxicity Of Ethanol, Ethyl Acetate, And N-Hexane Kluwak (Pangium Edule) Extract On Mcf-7 Breast Cancer Cells, Raniindra Khalisha Soediro Abidin, Ade Arsianti

Indonesian Journal of Medical Chemistry and Bioinformatics

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 …

Innovation In Bioinformatics: Recent Tools, Database And Involvement Of Artificial Intelligence, Aziz Ahmed, Mohd Shuaib, Abdulbasid Banga, Rizwan Ahmad

Indonesian Journal of Medical Chemistry and Bioinformatics

Bioinformatics has evolved in recent years into a crucial subject and a well-liked research area that is interconnected with many approaches and disciplines. The capacity of bioinformatics and its approaches to tackle challenging biological problems and promote research and development. There are various tools and database which are used in bioinformatics. AI is the capacity of a computational system to carry out various activities associated with intellectual beings and as a computer system's imitation of human intelligence processes. The bioinformatics applications with artificial intelligence have the capacity to annotate the data in the direction of logical conclusions. By combining AI …

Phytochemical Assay And In – Vitro Cytotoxicity Assessment Of Cassava Peel (Manihot Esculenta) From Ethanol And Ethyl Acetate Extract Against Cervical Cancer Cells (Hela), Alice Hari Soejono, Surya Dwira, Puji Sari

Indonesian Journal of Medical Chemistry and Bioinformatics

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 …

Basic Structure Of The Pharmacophore Virtual Screening Protein 7kg7 For Candidate Therapeutic Options Covid-19, Ahmad Ridha Al Fiqri

Indonesian Journal of Medical Chemistry and Bioinformatics

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 …

A Computational Exploration: Docking Analysis Of Compounds From Foeniculum Vulgare As Potential Aromatase Inhibitors For Endometriosis Candidate Therapy, Dwi Anita Suryandari, Puji Sari, Hadi Sunaryo, Khaerunissa Anbar Istiadi

Indonesian Journal of Medical Chemistry and Bioinformatics

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 …

In Silico Prediction Of Sodium-Glucose Co-Transporter-2 (Sglt2) Inhibition Activity By Allium Fistulosum Compound Based On Skelspheres Molecular Descriptor, Rudy Heryanto, Aryo Tedjo, Dimas Noor

Indonesian Journal of Medical Chemistry and Bioinformatics

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 …

Metabolomic Insights Into Tuberculosis: Machine Learning Approaches For Biomarker Identification, Miftahul Khair Akbar, Arief Aulia Rahman

Indonesian Journal of Medical Chemistry and Bioinformatics

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 …

Phytochemical Profile And Cervical Anticancer Activity Of An In Vitro N-Hexane Extract Of Kunto Dewo Fruit (Kigelia Pinnata) Peel And Flesh, Swarnasari Nurandita Isbandiputri, Surya Dwira, Diyah Kristanty

Indonesian Journal of Medical Chemistry and Bioinformatics

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 …

Serum Metabolomic Profiling For Colorectal Cancer Using Machine Learning, Ria Nur Puspa Sari, Diah Balqis Ikfi Hidayati, Arleni Bustami

Indonesian Journal of Medical Chemistry and Bioinformatics

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 …

Potential Of Dietary Flavonoids In The Prevention And Therapy Of Covid-19 : Focusing In Mast Cell - Calcium Ion Channel Axis, Aryo Tedjo

Indonesian Journal of Medical Chemistry and Bioinformatics

Syndrome Acute Respiratory Syndrome Corona Virus-2 (SARS COV2) is the virus that causes the COVID19 disease and has caused more than 4 million deaths worldwide. This virus infects the host cell through the interaction between the virus’s glycoprotein S molecule with the ACE2 which is the virus receptor, binding, undergoes membrane fusion and enters the cell and replicates in it. Currently, several strategies used in developing anti-viral compounds are targeting compounds that play a role in the process of entering the virus into host cells such as ACE2, S glycoprotein, and TMPRSS2, while some target main proteases such as RNA …

Biomarker Metabolite Discovery For Pancreatic Cancer Using Machine Learning, Immanuelle Kezia, Linda Erlina, Aryo Tedjo, Fadilah Fadilah

Indonesian Journal of Medical Chemistry and Bioinformatics

Pancreatic cancer is one of the deadliest cancers in the world. This cancer is caused by multiple factors and mostly detected at late stadium. Biomarker is a marker that can identify some diseases very specific. For pancreatic cancer, biomarker has been recognized using blood sample known as liquid biopsy, breath, pancreatic secret, and tumor marker CA19-9. Those biomarkers are invasive, so we want to identify the disease using a very convenient method. Metabolite is product from cell metabolism. Metabolites can become a biomarker especially from difficult diseases. In this paper, we want to find biomarker from metabolite using machine learning …

Therapeutic Options For Covid-19: Drug Repurposing Of Serine Protease Inhibitor Against Tmprss2, Mohammad Wildan Abiyyi, Surya Dwira, Arleni Bustami, Linda Erlina

Indonesian Journal of Medical Chemistry and Bioinformatics

The SARS-Coronavirus 2 (SARS-CoV-2) outbreak is a serious global public health threat. Researchers around the world are conducting mass research to control this epidemic, starting from the discovery of vaccines, to new drugs that have specific activities as antivirals. Drug repurposing is a potential method of using drugs with known activity for reuse as COVID-19 therapy. This method has the advantage that it can reduce costs and also the duration in the development of potential drugs. The initial step in drug repurposing can be done computationally to determine the effectiveness and specificity of the drug on the target protein. Molecular …

Virtual Screening On Indonesian Herbal Compounds As Sars-Cov-2 Spike (S2) Glycoprotein Inhibitors: Pharmacophore Modelling & Molecular Docking Approaches, Syailendra Karuna Sugito, Artha Uli Cristina, Putri Saskia Harimurti, Gabriella Regita Cendani, Fauzi Azhar Insani, Linda Erlina, Rafika Indah Paramita, Fadilah Fadilah

Indonesian Journal of Medical Chemistry and Bioinformatics

Background: There are still no specific treatments for coronavirus disease (COVID-19) until present days. Several studies have been conducted to determine whether herbal medicine can be an option to be used as a definitive medicine for COVID-19. S2 subunit of spike protein which is responsible for SARS-CoV-2 entry to the host cell, is a potential drug target to inhibit the viral infection. In this study, we aimed to find some compounds from the HerbalDB database that have potential as SARS-CoV-2 spike (S2) glycoprotein inhibitor.

Methods: The 6LXT protein was used as the target protein. The procedure in this study consisted …

Analysis And Visualization Of Molecular Docking 2hi4 Protein, Innas Widiasti

Indonesian Journal of Medical Chemistry and Bioinformatics

The crystal structure of the human microsomal complex P450 1A2 with alpha-naphthoflavone, a cytochrome P450 (CYP) enzyme is particularly important, as it is abundant in the human liver and alters a more diverse xenobiotic array than any other group of metabolic enzymes. CYP1A2 is abundantly found in the liver and involved in the metabolism of about 10% of clinically used drugs metabolized by CYP enzymes. The current drug discovery and development mostly uses high-throughput screening (HTS). However, this regular method is time-consuming and costly. To address the issue, an advanced drug discovery and development method namely chemical compound database screening …

Phytochemical Analysis, Antioxidant And Anticancer Effects Of Clitoria Ternatae Extract On Breast T47d Cancer Cells, Ade Arsianti, Shahjahan Pasha Mahindra, Norma Nur Azizah, Ajeng Megawati Fajrin, Lince Dameria Nadapdap

Indonesian Journal of Medical Chemistry and Bioinformatics

Background: Breast cancer is one of the most common and deadly forms of cancer in the world. Cancer is a multi-factorial disease. Genetic factors, environment and lifestyle have a role in the development of cancer. One of the mechanisms of cancer development is when an imbalance between free radicals and antioxidants in the human body occurs. Uncontrolled and excessive amount of free radicals and cause cell damage and uncontrolled cell growth. Clitoria ternate is a plant that is often found in Asia and many of the benefits of this flower have been studied. This study aims to determine the phytochemical …

Pharmacophore-Based Virtual Screening From Indonesian Herbal Database To Find Putative Selective Estrogen Receptor Degraders, Aisyah F. Prawiningrum, Rafika Indah Paramita, Linda Erlina

Indonesian Journal of Medical Chemistry and Bioinformatics

Most breast cancer cases are luminal subtypes which are estrogen receptor-sensitive or progesterone receptor-sensitive. Common treatments include surgery and adjuvant endocrine therapy by prescribing selective estrogen receptor degraders (SERD). SERD is a type of medication that inhibits estrogen receptor (ER) activity by degrading it, and as a result, downregulating it. The current FDA-approved SERD can only be administered through intramuscular injection. The aim of this study is to find orally non-toxic and bioavailable herbal alternatives of SERDs in Indonesian Herbal Database by doing virtual screening using LigandScout. The hit compounds were further analyzed using a molecular docking tool, AutoDock. Three …

Phytochemical Screening And In-Vitro Α-Glucosidase Inhibitory Activity Analysis Of Ethanol Extract Of Mangifera Quadrifida, Fadilah Fadilah

Indonesian Journal of Medical Chemistry and Bioinformatics

Abstract

Introduction: Type 2 Diabetes Mellitus (DM) is a metabolic disorder characterized by hyperglycemia caused by B cell dysfunction, insulin resistance, or both. Indonesia and worldwide have an increasing incidence that leads to a significant socio-economic burden. The effective treatment of Type 2 DM with minimal side effects is still challenging. This research aims to identify phytochemical properties in ethanol extract of Mangifera quadrifida and the effectivity as an alfa-glucosidase inhibitor beneficial to research on the treatment of type 2 DM.

Method: Mangifera quadrifida was extracted by ethanol as solvent. The phytochemical analysis is conducted by phytochemical screening methods and …

Molecular Docking Of Vitamin D3 Receptor (Vdr) With Potential Herbal Substance As Ligand To Prevent Excessive Hair Loss In Menopausal Women, Aditya Parawangsa, Syailendra Karuna Sugito, Ariestiana Ayu Ananda Latifa, Nadya Dinda Safira, Shafa Ayuthaya, Raissa Rahmalia Az Zahra

Indonesian Journal of Medical Chemistry and Bioinformatics

Hair loss is commonly found in menopausal women. Hair loss is one of the consequences of hormonal dynamics when a woman stops having menstrual cycle, which affect calcium and vitamin D level in the body. Although it is clear enough that hormonal adjustment is required, older people and another sociodemographic factor prefer herbal-based therapeutic rather than synthetic-based due to tradition and positive experience factors. This study is an in-silico study which aims to point out the possible ligand candidates that can work as Vitamin D Receptor (VDR) agonists. We perform molecular docking using Autodock version 4.2 with the criteria of …