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58 articles for “computational screening”
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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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Molecular Pharmacokinetics and Structural Docking of Phenolic Acids for Targeting NF-κB Pathway Components in Inflammation and Fibrosis: A Computational Approach Toward Therapeutic Discovery
Abstract: Inflammation and Fibrosis are critical pathological processes associated with various chronic diseases, often mediated by the nuclear factor kappa-light-chain-enhancer of activated B cells (NF-κB) signaling pathway. This study investigates the therapeutic potential of phenolic acids as modulators of the NF-κB pathway, aiming to identify novel ligands that can effectively interact with key components of this signaling cascade. A comprehensive computational approach was employed, utilizing molecular docking, pharmacological screening, and post-docking …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 1, 2025 · pp. 14–31 Read article
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Exploring Oroxylum indicum Phytochemicals as VEGFR-2 Inhibitors: A Molecular Docking Approach for Cancer Management
Abstract: Cancer is still a major health problem around the world and is one of the top causes of death. A protein called VEGFR-2 (vascular endothelial growth factor receptor 2) is important because it helps blood vessels grow by supporting the survival, movement, and growth of certain cells. This process is essential for tumors to grow and spread to other parts of the body. This study focused on evaluating the binding …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 · pp. 48–62 Read article
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Computational Biomodeling: Transforming Drug Design with Advanced Simulations
Abstract: Computational biomodeling has emerged as a transformative approach in the field of drug discovery, significantly enhancing the efficiency and precision of identifying and optimizing potential drug candidates. This article explores the various computational techniques utilized in drug design, including molecular docking, molecular dynamics (MD) simulations, free energy calculations, and virtual screening, and examines how these methods collectively contribute to the drug development process. The integration of these advanced simulations allows …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 3, 2024 · pp. 24–29 Read article
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Computational Modeling of Polymer Semiconductors for Electronic Applications
Abstract: Polymer semiconductors have become important materials in modern electronic applications because they combine semiconducting behavior with mechanical flexibility, low-cost processing, and tunable molecular structure. Their growing use in organic field-effect transistors, organic photovoltaics, organic light-emitting diodes, and flexible sensing devices has increased the need for accurate computational approaches that can predict material properties and device performance before experimental fabrication. This paper reviews the major computational modeling techniques used for polymer …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 132–146 Read article
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Flying Drone Using KK Flight Controller
Abstract: This paper presents the design, development, and testing of a quadcopter drone using the KK2.1.5 flight controller, with an emphasis on stability and educational value. The KK2.1.5 controller features are inbuilt LCD screen, inbuilt programming, enabling direct configuration and tuning without the need for a computer interface, which makes it highly suitable for beginners and students. The drone is built using a modular frame architecture, which allows for easy replacement …
Published in International Journal of Advanced Control and System Engineering · Vol. 3, Issue 2, 2025 · pp. 20–25 Read article
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Molecular Docking of Nigella Sativa Phytocompound as Inhibitors of Transcription Factors NF-KB Implicated in Rheumatoid Arthritis
Abstract: Objectives: Nigella sativa, a plant considered around the world as the most treasured nutrient-rich herb for centuries together in different civilizations, is exceptionally known for its high levels of antioxidant properties. Free radical intensification due to oxidative stress plays a key role in the pathogenesis of rheumatoid arthritis by activating the NF-KB protein that regulates the expression of the genes involved in inflammation. Methods: This study involves in-silico approach to …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 2, 2024 · pp. 42–55 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
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Emerging Digital Trends in Virology Software: Optimizing Viral Discovery, Surveillance,and Patient Management.
Abstract: Virology and antiviral therapeutics are being reshaped by rapid advances in computational tools, automation platforms, and virus-focused digital health applications. Software systems now span the entire virology value chain, from in silico viral target identification and antigen design, to AI-supported clinical trial management for vaccines and antivirals, to post-marketing pharmacovigilance and patient-facing mobile tools. This review examines current and emerging software trends relevant to virus studies, emphasizing applications in viral …
Published in International Journal of Virus Studies · Vol. 3, Issue 1, 2026 · pp. 29–38 Read article
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In Silico Drug Design for Mycobacterium tuberculosis and Development of Host–Pathogen Interaction Network and Molecular Docking Procedures
Abstract: Objective: A leading cause of illness is the contagious disease tuberculosis (TB), this infection with Mycobacterium tuberculosis complex (MTBC) particularly M. tuberculosis and M. africanum, is what causes tuberculosis. Diverse receptor proteins (mycobacterial proteins) with various 3D structures and functions were evaluated to access the multi-domain antimycobacterial action of ligands. The specific receptor proteins PDB ID: 3PTY, PDB ID: 4OW8, PDB ID: 5KWA, and PDB ID: 3ZXR, were opted for …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 1, 2023 · pp. 1–19 Read article
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Exploring The Multitarget Pharmacological Mechanism of Diabex for T2dm by Combining Network Pharmacology and Molecular Docking Techniques
Abstract: Objective: Hyperglycemia brought on by an absolute or relative absence of insulin synthesis or action characterises a set of illnesses known as diabetes mellitus. Chronic hyperglycemia in diabetes mellitus has been linked to organ damage, heart, and blood vessels. The persistent metabolic condition Diabetes is a severe global issue with negative social, health, and economic effects. It is a type of metabolism disorder that interferes with food digestion in the …
Published in International Journal of Bioinformatics and Computational Biology Read article
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Stilbenes: A Molecular Docking and ADMET Analysis Approach on an Emerging Resource for Scavenging Reactive Oxygen Species in the Field of Colon Malignancy
Abstract: Objective: Colon malignancy, also referred to as colon cancer, originates as precancerous polyps in the colon or rectum, which have the potential to thrive and progress into cancerous tumors over time. This study delves into various bioactive compounds (from natural sources like plants) to assess their potential efficacy in inhibiting colon malignancy as compared to conventional methods. Methods: The objective of this study was to employ computational methodologies to evaluate …
Published in Research and Reviews : A Journal of Biotechnology · Vol. 14, Issue 3, 2024 · pp. 29–38 Read article
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Passive Digital Phenotyping for Longitudinal Burnout and Occupational Mental Health Surveillance: A Transformer-Based Explainable Deep Learning Approach Using Smartphone Behavioral Streams
Abstract: Occupational burnout constitutes a pervasive yet chronically under-surveilled public health threat, its insidious temporal evolution rendering episodic self-report instruments structurally inadequate for early detection. This paper introduces BurnoutSense, a passive digital phenotyping framework that continuously harvests eight heterogeneous smartphone behavioral data streams encompassing application usage ecology, communication metadata, geospatial mobility, screen interaction dynamics, inferred sleep rhythmicity, keystroke kinematics, ambient noise exposure, and battery/charging cadence to construct individualized multivariate behavioral signatures …
Published in International Journal of Behavioral Sciences · Vol. 3, Issue 2, 2026 · pp. 44–53 Read article
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Early Lung Cancer Prediction using deep Learning
Abstract: Lung cancer is a global killer because it’s often found late. Finding it early is key to treatment and survival so computer assisted diagnostics are essential. This research uses deep learning to spot early stage lung cancer from CT scans. We trained and fine-tuned three convolutional neural networks—ResNet50, Dense Net 201 and EfficientNet-B0—using transfer learning. We preprocessed the lung CT images by resizing, normalizing and augmenting them to enhance the …
Published in Research and Reviews: Journal of Oncology and Hematology · Vol. 15, Issue 2, 2026 Read article
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Advanced Deep Learning Techniques for Sickle Cell Anaemia Detection
Abstract: Sickle Cell Anemia (SCA) is a prevalent genetic blood disorder characterized by the presence of abnormal hemoglobin, resulting in the distinctive sickle shape of red blood cells. Timely and accurate identification of Sickle Cell Anemia (SCA) is essential for effective management and treatment. This study presents a new method that utilizes Convolutional Neural Networks (CNNs), a deep learning model particularly effective for image analysis. The process involves using microscopic images …
Published in Research and Reviews: A Journal of Medicine · Vol. 14, Issue 3, 2024 · pp. 9–15 Read article
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Computational Molecular Docking Studies to Design Novel 2, 3-Substituted-1-(4-(Piperidin-1-yl) butyl)-1H- indol-5-ol Derivatives for Estrogen Receptor Alfa in AF-2 Domain
Abstract: The present manuscript describes the designing of novel 2, 3-Substituted-1-(4-(Piperidin-1-yl) butyl)- 1H-indol-5-ol derivatives as specific estrogen receptor alfa modulators and their screening by docking studies to determine the binding interaction for the best-fit conformations in the binding site of the ERα receptor. Based on the results of docking studies, the selected ligands reveal the all- important functional groups of the ligands that interact with active amino acid residues in the …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 12, Issue 3, 2025 · pp. 15–49 Read article
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Tinospora Sinensis Compounds for Zika Virus Targets 5JRZ and 5KVD In Silico Screening: A Potential Approach to Preventing Guillain-Barre Syndrome
Abstract: Objective: GBS is a very rare kind of disease but at the same time, it is very dangerous too. The study estimates that people who are suffering from zika virus infection are more prone to GBS. According to surveys, 1 out of 4000 people got affected by this disease, and the scariest part of this disease is that there is no cure available. In this computational era drug discovery is …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 2, 2023 · pp. 1–15 Read article
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A Computational Study to Elucidate the Phytochemicals as An Antagonist Against Pruritis in Psoriasis
Abstract: Objective: Psoriasis is a chronic, non-contagious, auto-immune skin disorder that causes inflammation, pain, and itching in the affected areas. The etiology of this condition is not entirely understood, and while there are treatments available to manage the symptoms, there is currently no cure. The Transient receptor potential cation channel, subfamily Vanillin, member 3 (TRPV3), present in keratinocytes, allegedly had a part in the development of psoriasis-related pain and itching. Specifically, …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 1, Issue 2, 2023 · pp. 49–61 Read article
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Prediction of Molecular Targets for Anthraquinone and Its Analogs for Treatment of Good Pasteur Syndrome
Abstract: Objective: In order to find prospective molecular targets for the treatment of Good Pasteur Syndrome (GPS), a rare autoimmune disease that affects the kidneys and other organs, computational methods and network pharmacology were applied in this work. The goal of the study is to identify particular human proteins that might interact with anthraquinone and its analogues as well as to uncover potential mechanisms of action by which these drugs might …
Published in International Journal of Bioinformatics and Computational Biology Read article
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Pharmacoinformatic Based Screening Of Phytocompound Epigallocatechin Gallate To Identify As A Potential Bcl-2 Inhibitor
Abstract: Objectives: The B-cell lymphoma-2 (Bcl-2) is a protein that is particularly though to be involved in preventing apoptosis. Bcl-2 family members also essential for cancer survival, and its over expression has been linked to tumor genesis, development and resistance to anticancer treatments. The Bcl-2 family of members that inhibit apoptosis is a promising target for the creation of anticancer drugs. Methods: The study was based on computational approach using different …
Published in International Journal of Bioinformatics and Computational Biology Read article