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65 articles for “binding affinity”
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Pharmacokinetic Profiling and Molecular Docking of Carvacrol and Structural Analogs: Targeting Quorum Sensing Proteins to Disrupt Biofilm-Mediated Antimicrobial Resistance in Multidrug-Resistant Bacterial Pathogen
Abstract: Antibiotic resistance, particularly in Pseudomonas aeruginosa, has become a major global health threat, exacerbated by the organism's ability to form biofilms and regulate virulence through quorum sensing (QS). The LuxR and LasR receptors are key regulators in this process, influencing both pathogenicity and antibiotic resistance. This study investigates potential QS inhibitors targeting these receptors as a strategy to mitigate antibiotic resistance. The primary objective was to identify novel ligands that …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 3, Issue 2, 2025 · pp. 43–61 Read article
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Interaction of Bioactive Component of Aframomum melegueta on Molecular Docking
Abstract: Computational mimicry of the structure of large complexes created by di- and poly-interaction of molecules has been termed molecular docking. The purpose of molecular docking is the prediction of the three-dimensional structures of interest, this is due to that docking only produces plausible candidate structures. The docking was carried out between the bioactive compounds against 5α-reductase, 3β-hydroxy-steroid dehydrogenase, and 17β-hydroxy-steroid dehydrogenase of returned binding energy, BE (kcal/mol) between -5.9 and …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 1, 2024 · pp. 51–60 Read article
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Samelisant, an H3 Receptor Agonist as an Anti-Alzheimer Potential – A Pilot Study on Molecular Docking
Abstract: Neurodegenerative diseases have become more prevalent and about 55 million of the population are affected by dementia globally. One of the most important neurodegenerative diseases is Alzheimer’s disease which is known for its effect on memory and cognitive impairment. Alzheimer’s disease (AD) is an area of intense scientific investigation due to its high prevalence and the lack of a definitive cure. Amyloid precursor protein plays a central role in Alzheimer’s …
Published in International Journal of Brain Sciences · Vol. 3, Issue 1, 2026 · pp. 15–26 Read article
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Anti-hyperglycemia Effects of Plant Secondary Metabolites Towards PKA/CREB Pathway Activation in Diabesity
Abstract: Objective: Diabesity, the amalgamation of diabetes and obesity, presents a significant global health challenge. This research carefully examines how plant secondary metabolites influence glucose regulation in diabetes using the PKA/CREB pathway, paying particular attention to diabesity—the combination of diabetes and obesity. Understanding the complex ways in which these metabolites affect metabolic health will help to identify new treatment approaches for managing diabetes and its associated problems. By conducting a thorough …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 1, 2024 · pp. 33–50 Read article
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Exploring Glucagon-like peptide-1 as a Target Protein for Diabetes Mellitus Treatment: Molecular Docking and Pharmacokinetic Analysis of Phytocompounds from Momordica charantia
Abstract: Objective: This study aimed to use molecular docking techniques to explore the potential of GLP-1 (glucagon-like peptide-1) as a target protein for the treatment of diabetes mellitus, a chronic metabolic disease marked by elevated blood glucose levels. Given its crucial role in maintaining insulin secretion and glucose homeostasis, GLP-1 may serve as a future target for diabetes therapy. Method: The study employed a multi-phase method. Initially, protein extraction was carried …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 1, 2024 · pp. 8–20 Read article
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Exploring Azadirachta indica’s Potential to Combat Visceral Leishmaniasis Through GP63 Inhibition
Abstract: Objectives: Millions of people worldwide suffer from the parasite disease visceral leishmaniasis. Determine the naturally occurring active ingredients in Azadirachta indica, which are employed as a disease-prevention agent and have several uses in medicine. To choose the best ligand to use as a medication, absorption, distribution, metabolism, and excretion (ADME) studies and molecular docking are employed. Methods: To obtain the GP63 protein, the Protein Data Bank (PDB) database was accessed. …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 2, Issue 2, 2024 · pp. 1–12 Read article
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Pharmacological Management of Parkinson’s Disease: Current Therapies and Emerging Treatments
Abstract: Objective: Parkinson's disease, behind Alzheimer's, is the second most common neurodegenerative ailment and a major cause of neurological morbidity worldwide. Clinical diagnosis is made, and current management is limited to symptomatic treatments, with levodopa remaining the cornerstone of pharmaceutical therapy. In certain patient groups, deep brain stimulation of specific basal ganglia targets can provide significant clinical relief. There are currently no proven disease-modifying medicines in clinical use that can halt …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 1, Issue 1, 2023 · pp. 27–39 Read article
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In silico analysis of Abrus precatorius L. as a potential agonist of PPARγ : A novel approach to the treatment of diabetes
Abstract: Diabetes mellitus is a chronic disorder that is characterized by a lack of insulin secretion by the pancreas or a defect in insulin action, or both. If diabetes is not controlled, over time it can cause damage to blood vessels and nerves, leading to life-threatening complications such as, kidney damage, heart disease and vision impairment. It can also weaken the immune system, making patients more prone to infection. Although treatments …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 2, 2025 Read article
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Deciphering Th-Related Gene Interactions in Chronic Spontaneous Urticaria: Bioinformatics Insights and Drug Affinity Exploration
Abstract: Objective: There has been a great deal of interest in how inflammatory dermatosis and The cell interact, but the etiopathogenesis of chronic spontaneous urticaria (CSU) is still inadequately comprehended. Through bioinformatics techniques, the purpose of this work is to elucdate the molecular mechanism underlying Th-related genes in CSU and seeks to find the highest affinity drug. Methods: The CSU RNA expression profiling dataset provided the basis for the investigation. The …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 2, Issue 1, 2024 · pp. 1–15 Read article
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Exploration of 5-Hydroxybowdichione Flavonoids As Inhibitors of Dengue Virus Ns5 RNA-Dependent RNA Polymerase Using Molecular Docking Approach
Abstract: Objectives: Human lives are now seriously threatened by dengue fever, which is brought on by the dengue virus (DENV). Aedes aegypti mosquitoes, which reproduce in still water, are the primary vectors of the arboviral virus known as dengue. It is well-recognized that phytochemicals have a high potential to eliminate bacterial, viral, and fungal infections in people. Thus, it demonstrates its inhibitory effects on the dengue virus. This study identifies some …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 1, Issue 1, 2023 · pp. 1–16 Read article
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In-Silico Screening of Phytochemicals for Identification of Alternative Therapy for Thyroid Cancer
Abstract: Thyroid cancer remains a significant health concern globally, necessitating the exploration of novel therapeutic alternatives to improve treatment outcomes. This study targets COT kinase (Cancer Osaka Thyroid Kinase), a protein implicated in the progression of thyroid cancer, using molecular docking methods with various phytochemicals to identify potential therapeutic compounds. PyRx and Discovery Studio were employed to evaluate the interactions and binding affinities of a diverse set of natural compounds with …
Published in International Journal of Toxins and Toxics · Vol. 2, Issue 2, 2025 · pp. 31–55 Read article
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A Molecular Docking Study: Targetting HIV-1 Integrase Protein Against Selected Phytocompounds from Calophyllum Lanigerum
Abstract: Objectives: The most common form of HIV that causes AIDS is HIV-1. The World Health Organization has estimated roughly 75 million plus HIV-1 infections till date and roughly 40 million deaths (as of 2021). Thus, this study was done to identify natural compounds from Calophyllum lanigerum, a medicinal plant largely endemic to South-East Asia, to inhibit the spread of this disease. It did so by using molecular docking methods, Lipinski …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 2, 2023 · pp. 43–55 Read article
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Molecular Docking Studies of Nyctanthes arbor-tristis Phytochemicals for Targeting TNF Receptor in Arthritis
Abstract: Rheumatoid Arthritis is an autoimmune disorder which results in inflammation. Tumor necrosis factor-alpha (TNF-α) is responsible for the progression of inflammatory arthritis by promoting immune cell activation and cytokine release. The present study explores the potential of bioactive compounds derived from Nyctanthes arbor-tristis (Parijat) in modulating TNF receptor activity through molecular docking. Computational methods were employed to evaluate the binding affinity of selected phytocompounds from N. arbor-tristis against the extracellular …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 · pp. 11–21 Read article
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Integrating Network Pharmacology and Molecular Docking to Investigate Boerhavia diffusa for Pancreatic Cancer Treatment
Abstract: Objective: In this study, network pharmacology was applied to determine the therapeutic effects of the bioactive compounds of Boerhavia diffusa. Network pharmacology can unearth the underlying mechanisms between drugs and the disease targets and aids in the discovery of novel medications for complex conditions such as cancer. Methods: To predict the molecular mechanisms of action of Boerhavia diffusa in the treatment of was screened using the GeneCards database. The Venn …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 1, 2024 · pp. 29–49 Read article
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Molecular Docking of Arjuna Tree Phytocompounds for Ischemic Heart Disease
Abstract: Heart disease is a serious condition that can be caused by several lifestyle changes and sometimes genetic problems. The primary protein component of apolipoprotein is the LDL receptor, which indicates that a reduction in LDL levels can reduce the risk of ischemic heart disease. Apolipoprotein levels are associated with increased levels of ischemic heart disease. Using ADMET analysis, drug likelihood prediction, and molecular docking, this work attempted to find natural …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 1, 2025 · pp. 42–52 Read article
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Exploring the Therapeutic Potential of Grapeseed Phytoconstituent Through Molecular Docking Analysis for Multiple System Atrophy Treatment
Abstract: Objective: Alpha-synuclein (α-Syn) aggregates are a common neurodegenerative disorder associated with Parkinson’s disease and multiple system atrophy (MSA). As a fruit that is extensively grown, grapes have several pharmacological advantages when it comes to reducing oxidative stress. Research has indicated that grape seed phytoconstituents have a major effect on α-Syn. The objective of this study is to inquire into the pharmacological characteristics and potential therapeutic applications of grape seed derivatives …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 2, 2024 · pp. 14–26 Read article
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Integrating Network Pharmacology and Molecular Docking to Assess Rutin’s Pharmacological Properties
Abstract: Objectives: In the present research, the network pharmacology process was applied to determine the underlying mechanism of the pharmacological properties of Rutin. Network pharmacology was utilized to reveal the interactions between medications and the targets of illnesses, and it is capable of completely articulating the complexity between diseases and medications. The identification of diverse drug-target interactions using network pharmacology may be utilized to discover novel medications for difficult conditions like …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 1, 2023 · pp. 20–33 Read article
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In Silico Molecular Docking of Indigofera tinctoria Phytocompounds to Target EGFR/ERK and FGFR/FGF Pathway Proteins Involved in Prostate Cancer
Abstract: Objective: Prostate cancer being the second major cause of cancer-related deaths in males, affects the small walnut-shaped gland below the bladder called the prostate gland. The epidermal growth factor protein (EGFR), cascade protein (ERK), and fibroblast growth factor proteins (FGFR and FGF) are involved in the different signaling pathways that lead to the formation of different products, that are responsible for the progression of cancer and thus can be considered …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 1, 2023 · pp. 34–56 Read article
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Molecular Docking studies of Benzodiazepine Derivatives With GABA(B) Receptor
Abstract: Benzodiazepines (BZDs) are pharmacologically significant compounds that act by binding to GABA A neurotransmitter receptors, subsequently augmenting GABA-induced chloride ion flux, consequently inducing neuronal hyperpolarization. Benzodiazepines are commonly used in the treatment of sleep disorders, anxiety, muscle spasms, seizure disorders, and some forms of depression. The primary inhibitory neurotransmitter, GABA, functions on two types of receptors: the ligand-gated GABA A/C receptors and the G protein-coupled GABA B receptors. These neurotransmitters …
Published in International Journal of Toxins and Toxics · Vol. 1, Issue 2, 2024 · pp. 1–14 Read article
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In silico Molecular Docking Analysis of Stephania glabra phytocompounds Targeting Thymidylate Kinase for potential Antituberculosis Activity
Abstract: Tuberculosis (TB) is an infectious disease caused by the bacteria Mycobacterium tuberculosis. It mainly affects the lungs and spreads through the air when a person with active TB in their lungs coughs, sneezes, or spits. This study investigates several bioactive compounds derived from plants to forecast how effective plant-based ligands will be at preventing tuberculosis. The purpose of the study was to use computational techniques to assess the effectiveness of …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 2, 2025 Read article