Biomedical Engineering and Bioengineering Commons^™

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 …

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 …

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 …