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Ligand Based Pharmacophore Modelling, Virtual Screening, Molecular Docking, and ADMETOX of Natural Compounds as Antibiotic Candidates against Urinary Tract Infections (UTI)
The use of antibiotic drugs requires close supervision that patients take antibiotics according to the rules. Irregular antibiotic use led to increased ADR cases (Antibiotic Drug-resistant). ADR is when an individual...Windy Dwininda
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Linda Erlina
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Rafika Indah Paramita
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Fadillah Fadillah
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Surya Dwira
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Jaka Fajar Fatriansyah
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Integrative Transcriptomic and Docking Analysis of Coffee Bioactives Targeting CCNA2, AKT1, and CDK2 in TNBC
Triple-negative breast cancer (TNBC) is an aggressive breast cancer subtype characterized by high proliferation rates, poor prognosis, and limited therapeutic options. Coffee-derived bioactive compounds have...Ida Neni Haryanti
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Linda Erlina
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Ade Arsianti
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Aryo Tedjo
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In Silico Study of the Potential of Bioactive Compounds of Theobroma cacao as Antigingivitis Agents
This in silico study evaluated the antigingivitis potential of bioactive compounds from Theobroma cacao against matrix metalloproteinase-8 (MMP-8) (PDB ID: 5T35) using molecular docking and ADMET prediction....Amalia Putri Lubis
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Hidayanti Hidayanti
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Rahadian Zainul
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Iffat Syafiqoh Afif
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Siti Amiroch
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Mohammad Jamhuri
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Mohammad Hamim Zajuli Al Faroby
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Identification of Active Compounds of Leaf Extract and Seed Oil of Moringa oleifera in TrkB Receptor as Neuroprotective by Molecular Docking
The functional ability of the brain will decline progressively during aging which usually involves changes in plasticity. BDNF is one of the neurotrophins that regulates plasticity via TrkB receptors. So the...Muhamad Sadam Safutra
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Fadilah
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Wawaimuli Arozal
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Agian Jeffilano Barinda
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Computational Calculation and Molecular Docking of Thymol and O-Benzoyl Thymol as Inhibitor TYK2 Enzyme
Thymol is the active ingredient in plants from Thymus vulgaris (thymus). The calculations and molecular docking have been done computationally for the thymol and o-benzoyl thymol. This computational calculation aims...Mirella Fonda Maahury
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Muhammad Daswar A. Baharudin
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Rahadian Zainul
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Ahmad Khudzairi Khalid
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Vikash Jakmola
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Maksim Rebezov
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Molecular Docking of ftsZ Protein of Staphylococcus aureus to Indonesian Herbal Compound
Microbial resistance to antibiotics is a growing global problem, and new antibacterial agents are needed to overcome this. One of the bacteria with a high level of resistance is Staphylococcus aureus . Herbal...Maria Diyan Monica
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Linda Erlina
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Fadilah Fadilah
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Rafika Indah Paramita
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In Silico Evaluation of Quinoline Derivatives as PfLDH Inhibitors through Molecular Docking, Lipinski’s Rule, and ADMET Profiling
This study aimed to evaluate quinoline-spiro derivatives as potential inhibitors of P. falciparum lactate dehydrogenase (PfLDH), a key enzyme involved in parasite energy metabolism, using an in silico approach....Livia Putrima Rijas
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Rahadian Zainul
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Meksim Rebezov
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Vikash Jakhmola
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Tarek Elkhooly
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Molecular Docking of Active Compounds from The Ethanol Extract of Phaleria macrocarpa Fruit with Iron Transporters DMT1 and ZIP14
Iron-overload can lead to organ damage by promoting free radical production.This study explores the potential inhibitory effects of compounds found in Phaleria macrocarpa fruit on non-transferrin-bound iron uptake...Rahma Rahma
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Ari Estuningtyas
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Exploring the Chemopreventive Potential of Soybean Phytochemicals Targeting BRCA1 Protein: A Molecular Docking Study
Breast cancer remains a significant cause of cancer-related mortality among women globally, highlighting the importance for preventive strategies targeting early molecular events. BRCA1 plays a critical role in...Regina Liviandari
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Ari Estuningtyas
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Kusmardi
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Linda Erlina
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Molecular Simulation for Screening Bioactive Compounds as Potential Candidate for Alzheimer’s Disease
Alzheimer’s disease is one of the neurodegenerative diseases that afflict the elderly. One of the symptoms is a loss cognitive ability due to neuronal death caused by amyloid plaque accumulation. Alzheimer’s...Immanuelle Kezia
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Linda Erlina
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Ninik Mudjihartini
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Fadilah Fadilah
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The Potential of Active Compounds from Melinjo Leaves (Gnetum gnemon) as an Antihistamine using Molecular Docking Approach for Acetylcholine Muscarinic M3 Receptor Inhibition
Melinjo leaves (Gnetum gnemon) have been used traditionally in Maluku to treat spoilage in the fish product. Melinjo leaves contain secondary metabolites with anti-inflammatory and antibacterial biological...Nelson Gaspersz
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Matthew Adi Honey Amos
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Yusthinus T. Male
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Muh. Daswar A. Baharudin
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Dean Y.E. Leuwol
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Rahma El
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Priska M. Pattiasina
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Mario R. Sohilait
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Herland Satriawan
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In Silico Evaluation of Bisbenzylisoquinoline Compounds from Stephania sp. as EGFR Inhibitors for Triple-Negative Breast Cancer
Triple-negative breast cancer (TNBC) represents a highly aggressive breast malignancy subtype characterized by constrained therapeutic alternatives and poor clinical outcomes. Since Epidermal Growth Factor Receptor...Amanda Triastuti Amanda
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Denny Satria
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Pharmacophore Modeling, Molecular Docking, and ADMET Approach for Identification of Anti-Cancer Agents Targeting the C-Jun N-Terminal Kinase (JNK) Protein
One of the most prevalent cancers in Indonesia is breast cancer, based on Indonesia's pathological-based registration.   Breast cancer is a complex, heterogeneous disease classified into...Nur Ayu Ramadanti
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Linda Erlina
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Rafika Indah Paramita
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Aryo Tedjo
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Fadillah Fadillah
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Surya Dwira
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In Silico Evaluation of Cardiac Glycosides from Vernonia amygdalina as EGFR Inhibitors in Triple Negative Breast Cancer
Triple-negative breast cancer (TNBC) is an aggressive subtype with limited targeted therapies, emphasizing the urgent need for novel molecular inhibitors. Epidermal growth factor receptor (EGFR) is overexpressed in...Gisela Agustin Habayahan
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Denny Satria
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Identification of Antiviral Compounds against Hepatitis C Virus (HCV) targeting NS3 Protein by Pharmacophore Modeling, Molecular Docking, and ADMET Approach
Hepatitis C Virus (HCV) is a world health problem. HCV infection is initiated by various structural and non-structural proteins. The HCV NS3 protein has an important function in viral replication. The N-terminal...Ratih Rahayu
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Linda Erlina
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Suratno Lulut Ratnoglik
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Andi Yasmon
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Fadilah
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Rafika Indah Paramita
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Potential Hydrophobic Pocket of Squalene Synthase: An In Silico Analysis
Cardiovascular disease cases increase due to consumption cholesterol dietary habit. It is well-known that squalence synthase (SQS) is the first committed enzyme for cholesterol synthesis. Therefore, SQS become target...Fitri Amelia
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Basultan Hidayat
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Iryani Iryani
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Iswendi Iswendi
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In Silico Evaluation of Natural Compounds as Dual Inhibitors of Exotoxin A and LasB (Elastase) Virulence Proteins in Pseudomonas aeruginosa
Pseudomonas aeruginosa is an opportunistic pathogen whose virulence is largely mediated by Exotoxin A and LasB (elastase), making them promising anti-virulence drug targets. This study aimed to evaluate the...Andrias Bayu Fariska
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Linda Erlina
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Ade Arsianti
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Aryo Tedjo
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Molecular Docking-Based Screening of Phytochemicals from Dimocarpus longan Lour. Peel Extract as Potential Larvicidal Agents Against Aedes aegypti
Dengue fever continues to threaten global health, especially in tropical regions where Aedes aegypti mosquitoes proliferate. Ideally, vector populations would be controlled with environmentally safe, effective...Mardhah Sasri Utami
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Ivone Lutfiyah
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Amalia Shari
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Structure-Based Virtual Screening and Molecular Docking on the Indonesian Herbal Compound as a Promising Insulin Receptor (INSR) Inhibitor to Suppress Tumor Growth
A healthy cell maintains a homeostasis condition of glucose level, whereas cancer cells do not. Increased glucose uptake is a hallmark of cancer cells that helps them survive, proliferate, and spread. INSR is one of...Veronica Hesti Candraningrum
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Linda Erlina
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Rafika Indah Paramita
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Fadillah Fadillah
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Surya Dwira
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Jaka Fajar Fatriansyah