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78 articles for “drug-target interaction”
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Metals and Minerals in Pharmacy: Current Trends, Biomedical Applications, and Future Innovations
Abstract: Metals and minerals have played important roles in medicine for centuries, ranging from the use of simple mineral powders in traditional therapies to the development of modern metal-based drugs and nanomaterials. In recent years, advancements in material science, nanotechnology and pharmaceutical engineering have expanded the biomedical relevance of inorganic materials far beyond their conventional use as excipients. This review highlights the growing integration of metallic and mineral systems into pharmaceutical …
Published in International Journal of Minerals · Vol. 2, Issue 2, 2025 · pp. 12–24 Read article
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Melanoma Skin Cancer Detection Using Deep Learning
Abstract: Cancer as one of the major diseases rank in the World is still very challenging to diagnose and treat hence need for the technological advancements. Chemotherapy, radiation, as well as surgery therapies have several drawbacks including non-selective action, damage to healthy tissues, and multi-drug resistance. Smart nano-theranostics, an advanced integration of nanotechnology with diagnostic and therapeutic modalities, offers a next-generation approach for precision oncology. Thus, the development of multifunctional nanoparticles …
Published in Research and Reviews: Journal of Oncology and Hematology · Vol. 14, Issue 2, 2025 Read article
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In Silico Molecular Docking Studies of Phytocompounds from Melissa officinalis Against MPXV Poxin Target
Abstract: Objectives: This study aimed to evaluate the inhibitory potential of phytocompounds of Melissa officinalis against the MPXV poxin protein target, a key virulence factor in monkeypox infection. Methods: Molecular docking performed using PyRx, a virtual screening software, was conducted to predict the binding affinities of the compounds to MPXV poxin. Prior to docking, the compounds were subjected to comprehensive analysis, including Lipinski's rule of five, evaluation of physicochemical properties, pharmacological …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 2, 2024 · pp. 25–38 Read article
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Exploring the Potential of Allium sativum Phytocompounds as B-Cell Leukemia 2 Inhibitors in Acute Lymphoblastic Leukemia: Molecular Docking Study
Abstract: Objective: Acute lymphoblastic leukemia (ALL) is a lymphoid progenitor cell malignancy that could be treated with plant-based drugs, thus alleviating the off-target effects caused by conventional chemotherapy. Since ancient days, Allium sativum has been an integral part of traditional medicine and an excellent antimicrobial, antioxidant, and antiproliferative agent. Hence, this study aims to assess the anti-leukemic potential of A. sativum phytoconstituents as the B-cell leukemia 2 protein (Bcl-2) natural inhibitor …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 2, 2024 · pp. 53–80 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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Screening of Newer Phytoconstituents on Novel Enzymes for their Biological Activity
Abstract: Background: Hyperlipidemia and gout are prevalent metabolic disorders significantly impacting global health. The xanthine oxidase and HMG-CoA reductase pathways play pivotal roles in the pathophysiology of these conditions. This study explores the potential of natural phytoconstituents—daidzein, resveratrol, and genistein—as dual inhibitors for these enzymatic targets, offering insights into innovative therapeutic strategies. Aim: To evaluate the potential of natural phytoconstituents—daidzein, resveratrol, and genistein—as dual inhibitors of xanthine oxidase and HMG-CoA reductase …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 16, Issue 1, 2025 · pp. 81–86 Read article
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A Technical Survey on Nanotechnology in Nanorobots
Abstract: Nanotechnology, the manipulation of matter at the atomic and molecular scale, has given rise to a revolutionary frontier: nanorobots – microscopic machines capable of interacting with biological systems and environments with unprecedented precision. This study explores the design, functionality, and application of nanorobots in medicine, environmental remediation, and materials science. By integrating principles from materials engineering, biotechnology, and robotics, nanorobots are engineered to perform tasks such as targeted drug delivery, …
Published in Journal of Nanoscience, NanoEngineering & Applications · Vol. 16, Issue 1, 2026 · pp. 14–21 Read article
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Phosphorescence of Carbon Nanodots – The Phenomena and the Applications
Abstract: Photoluminescence has emerged as a fundamental phenomenon in modern biomedical science, enabling advanced diagnostic, therapeutic, and theranostic applications through light–matter interactions at the nanoscale. The ability of photoluminescent materials to absorb electromagnetic radiation and emit light at distinct wavelengths has been widely exploited in bioimaging, biosensing, drug delivery tracking, and photodynamic therapy. Among various photoluminescent nanomaterials, carbon nanodots have attracted significant attention due to their strong emission intensity, tunable fluorescence, …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 4, Issue 1, 2026 · pp. 01–05 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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Study Review: Molecular Mechanisms of Nanoparticle-Cell Interaction – Implications for Drug Delivery and Toxicity
Abstract: The application of nanoparticles in drug delivery and biomedical therapies holds great promise, yet their interaction with cells and the underlying molecular mechanisms remains areas of active research. This study explores the molecular mechanisms of nanoparticle-cell interactions, focusing on the effects of gold nanoparticles (AuNPs) and silica nanoparticles (SiNPs) in human cancer cell lines (HeLa and MCF-7). The study examines how nanoparticles are internalized by cells, their impact on cellular …
Published in Research and Reviews: A Journal of Toxicology · Vol. 15, Issue 2, 2025 · pp. 31–40 Read article
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Molecular Docking of Saraca asoca (Ashoka) Phytocompounds for Ovarian Cancer Therapy
Abstract: Objective: One of the top five cancers that causes death in women is ovarian cancer, with increases awareness till date the rate of survival is unpredictable. Even though there are advance treatments introduced, chemotherapy is most suggested to the ovarian cancer patients but the rate of relapses increased and the tumors get resistant towards the drugs. This present study is to evaluate the interaction of phytocompounds from Saraca asoca an …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 2, 2024 · pp. 27–35 Read article
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A Structure-based Design Approach to Catharanthus roseus Phytoconstituents as Potential Inhibitors of B-Cell Lymphoma 6 Protein
Abstract: Objectives: Lymphoma is a cancerous disease. It develops into millions of people worldwide. Identify the naturally active compounds from Catharanthus roseus, they have multiple values in the medicinal field of Siddha, and Indian Ayurveda are used as a disease-preventing agent. Drug illness prediction, toxicity prediction, statistical information, molecular docking, as well as absorption, distribution, metabolism, and excretion (ADME) analysis are used to predict the fit ligand as a drug. Methods: …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 1, Issue 2, 2023 · pp. 14–34 Read article
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In-Silico Repurposing of Antipsychotic Drugs Against Novel Protein Targets in Multidrug-Resistant Mycobacterium tuberculosis
Abstract: Multidrug-resistant TB is a growing worldwide health concern, particularly in high-burden areas. Resistance to frontline drugs like isoniazid and rifampicin is caused by mutations in key Mycobacterium tuberculosis proteins. Given the difficulty of developing new antibiotics, medication repurposing offers a good alternative. The potential use of molecular docking to target resistance-associated TB proteins with FDA-approved antipsychotic drugs is investigated in this work. Three proteins were selected: InhA (PDB ID: 5W07), …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 13, Issue 1, 2026 · pp. 49–63 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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Overview of Recent Advancement of Nano Stent in Pharmaceutical Application
Abstract: Interventional cardiology has witnessed remarkable progress with the evolution of nanotechnology, leading to the development of nanostents. Nanostents, characterized by their nanoscale features and innovative materials, have emerged as a cutting-edge solution for addressing the limitations associated with traditional stent technologies. This thorough analysis examines the most recent developments in the design, manufacture, and use of nanostents, emphasizing how they may completely transform vascular interventions. The first section of the …
Published in Trends in Drug Delivery · Vol. 11, Issue 1, 2024 · pp. 22–43 Read article
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A Comprehensive Review of Metabolite
Abstract: Metabolites, tiny chemicals, are essential to physiology, signalling, and biological function. This extensive review classifies metabolites into primary and secondary categories by biological relevance. Alkaloids, flavonoids, and terpenoids contribute to ecological interactions and defence systems, while amino acids, nucleotides, and carbohydrates directly affect development and cellular function. The article examines metabolic pathways, mass spectrometry, NMR, and metabolomics, a growing field. Metabolites play a crucial role in various scientific and practical …
Published in Emerging Trends in Metabolites · Vol. 2, Issue 2, 2025 Read article
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Introduction to Biological Networks and their Contributions to Systems Biology
Abstract: Biological networks provide a conceptual framework to represent and analyze the intricate interconnections among the numerous components that make up living systems. This review paper elucidates the foundational principles of networks and their diverse applications in systems biology, highlighting their crucial role in understanding the inherent complexity of biological processes. Utilizing graph theory, these networks represent entities like genes, proteins, and metabolites as nodes, with their interactions depicted as edges. …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 2, Issue 1, 2024 · pp. 53–70 Read article
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Biodegradable Polymer Nanocarriers Composites for Biomedical Applications
Abstract: Smart polymeric nanocarriers, or SPNs, have evolved into a fascinating means of delivering medications especially to cancer cells. By improving the efficacy of chemotherapeutic treatments while lowering their negative effects, they have achieved a significant progress in exact medicine. Made to respond to certain elements in the tumours microenvironment, such as enzymes, temperature, pH, and redox conditions, these nanocarriers this reaction to triggers guarantees the release of the medicine at …
Published in Journal of Polymer & Composites · Vol. 13, Issue 6, 2025 · pp. 293–305 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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In Silico Pharmacological Evaluation of Certain Commercially Available Terpenoids As Αlpha-Amylase Inhibitors for The Management of Diabetes Mellitus.
Abstract: The objective of this study was to investigate the α-amylase inhibitory activity of certain commercially available terpenoids using in silico docking studies. In this perspective, terpenoids like Abietane, Artemisinin, Carvone, Cucurbitane, Ferruginol, Lupeol, Nerolidol, Retinol, Sabinene, and Zingiberene were selected. Glibenclamide, a well-known antidiabetic drug was used as the standard. In silico docking studies were carried out using AutoDock 4.2, based on the Lamarckian genetic algorithm as the working principle. …
Published in Research and Reviews : Journal of Computational Biology Read article