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1877 articles for “Drug–protein interactions (DPIs)”
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Computational Simulations in Drug Discovery: Modeling Protein Folding and Drug Binding
Abstract: Computational simulations have become essential tools in drug discovery, offering unprecedented insights into molecular behavior at the atomic level. These simulations, particularly in the domains of protein folding and drug binding, allow for the exploration of complex biological systems that are often difficult to study experimentally. Protein folding, a critical aspect of drug discovery, involves the transition of a polypeptide chain from an unfolded to a biologically active structure. Understanding …
Published in Research and Reviews : Journal of Computational Biology · Vol. 14, Issue 1, 2025 · pp. 23–29 Read article
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Pharmacodynamics and Drug–Receptor Interactions: Integrating PK/PD Modeling with Modern Drug Development
Abstract: Understanding drug action requires an integrated perspective of pharmacodynamics and pharmacokinetics, which together determine therapeutic efficacy and safety. This review provides a comprehensive overview of the mechanisms underlying drug action, with particular emphasis on drug–receptor interactions and their role in modulating physiological responses. Drugs exert their effects primarily through interactions with specific biological targets, including receptors, enzymes, ion channels, and transporters, resulting in a spectrum of desired and adverse outcomes. …
Published in Research and Reviews: A Journal of Pharmacology · Vol. 16, Issue 2, 2026 Read article
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Ligand Based Drug Virtual Screening in Computer Aided Drug Design: A Review
Abstract: Computer-Aided Drug Design (CADD) has revolutionized the drug discovery process by providing efficient and cost-effective methods for identifying potential drug candidates. Within CADD, ligandbased virtual screening techniques play a pivotal role in the early stages of drug discovery. This review provides a comprehensive overview of ligand-based drug virtual screening, focusing on its principles, applications, challenges, and future directions. Fundamentals of ligand-based virtual screening, including pharmacophore-based methods, similarity searching, and machine …
Published in Research & Reviews: A Journal of Drug Formulation, Development and Production · Vol. 11, Issue 2, 2024 · pp. 1–8 Read article
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Pharmacovigilance And Drug-Induced Toxicities: A Clinical Perspective
Abstract: Pharmacovigilance, which aims to detect, assess, and prevent medication-induced toxicities and adverse drug reactions (ADRs), is a crucial part of healthcare. This study examines the several kinds of drug-induced toxicities, such as idiosyncratic, dose-dependent, and allergic reactions, and emphasizes the function of clinical pharmacists in the tracking and treatment of these illnesses. Pharmacovigilance systems are crucial because they can identify and handle drug-related safety issues that might not surface during …
Published in Research and Reviews: A Journal of Toxicology · Vol. 14, Issue 3, 2024 · pp. 17–30 Read article
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Repurposing Approved Immunomodulatory Drugs for Target Proteins in the Pancreas of European eel: A Molecular Docking Approach
Abstract: Leishmaniasis is a disease caused by tiny parasites called Leishmania, which spread to humans through the bite of an infected female sand fly. The disease manifests in three different forms, and the protein calcitonin promotes the disease’s spread. By reducing blood calcium levels, inhibiting osteoclast activity, increasing calcium excretion, and possibly playing a role in neurotransmitter modulation, calcitonin, a hormone released by vertebrates, promotes the progression of pathogenesis and lessens …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 1, 2025 · pp. 12–19 Read article
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Computer-aided Drug Design Method for Anti-hepatitis C Drug Design
Abstract: Hepatitis C is a disease caused by the hepatitis C virus and can cause serious liver damage. There is currently no vaccine for this disease and the number of infections continues to increase worldwide. Currently used antiviral drugs are interferon alfa-2a and ribavirin, but about half of patients do not respond to therapy. Therefore, new drugs that protect against hepatitis C need to be investigated. Computational drug methods have been …
Published in Research and Reviews : A Journal of Immunology · Vol. 14, Issue 2, 2024 · pp. 1–8 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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A Review on the Interconnection Between Drug Design and Controlled Drug Delivery Systems
Abstract: Drug discovery and delivery are two branches of science that have historically developed as independent areas of discovery – one focused on optimizing the properties of molecules for biological activity, and the other on controlling the rate, site, and duration for drug release. However, in contemporary pharmacy, these two areas have merged into a single integrated approach – where drug discovery and delivery strategies co-influence each other at each point …
Published in Emerging Trends in Personalized Medicines · Vol. 3, Issue 1, 2026 · pp. 47–52 Read article
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Computational Identification of Antigenic Proteins and Epitopes in Hantavirus sp. for Drug Repurposing
Abstract: Hantavirus is an emerging virus that spreads from animals to humans and can cause serious illnesses like hantavirus pulmonary syndrome (HPS) and hemorrhagic fever with renal syndrome (HFRS). there are no FDA-approved treatments available for these diseases. This study explores in-silico drug repurposing as a strategy to identify potential therapeutic candidates. The physicochemical, secondary structure, antigenicity, and post-translational modification analysis of hantavirus proteins – specifically the glycoprotein precursor, N protein, …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 1, 2025 · pp. 20–26 Read article
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A Short Review on Application of Fish Proteins in Functional Foods
Abstract: Functional foods contain specific nutrients that have beneficial physiological benefits, such as lowering the risk of chronic diseases and improving overall health. Functional foods are created by adding additives that have been shown to enhance health. This review article investigates several fish-derived products as functional dietary components, with an emphasis on fish protein hydrolysates (FPH), fish protein concentrate (FPC), fish collagen, fish gelatine, fish enzymes, fish protein powder (FPP) and …
Published in International Journal of Marine Life · Vol. 1, Issue 2, 2024 · pp. 7–16 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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Drug-Induced Liver Injury: Hepatotoxicity and Treatment - A Literature Review
Abstract: Drug-induced liver injury (DILI) is a major clinical and regulatory challenge, posing risks to patient safety and drug development worldwide. As the primary organ responsible for xenobiotic metabolism, the liver is particularly susceptible to toxic injury from prescription drugs, over-the-counter medications, herbal products, and dietary supplements. Drug-induced liver injury (DILI) accounts for a substantial proportion of acute liver failure cases and remains a leading cause of post-marketing drug withdrawal. Its …
Published in Research and Reviews: A Journal of Toxicology · Vol. 16, Issue 1, 2026 · pp. 1–17 Read article
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Advanced Computational Models for Predicting Molecular Interactions
Abstract: Understanding molecular interactions is essential for a number of disciplines, including biochemistry, materials science, and medication development. Traditional experimental methods, while accurate, are often time-consuming and expensive. Advanced computational models have emerged as powerful tools to predict molecular interactions efficiently. In order to predict the behavior and interactions of molecules at the atomic and subatomic levels, this paper reviews the most recent developments in computational techniques, such as machine learning …
Published in International Journal of Advance in Molecular Engineering · Vol. 2, Issue 1, 2024 · pp. 8–13 Read article
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Investigating the Impact of Viral Infections on Pharmacokinetics and Pharmacodynamics of Antiviral Drugs
Abstract: The emergence and re-emergence of viral infections pose significant challenges to public health, necessitating a comprehensive understanding of how these infections impact the pharmacokinetics and pharmacodynamics of antiviral drugs. This review explores the intricate interactions between viral pathophysiology and the pharmacological effects of antiviral agents. Factors such as viral replication dynamics, host immune responses, and the genetic variability of both viruses and hosts significantly influence drug absorption, distribution, metabolism, and …
Published in International Journal of Virus Studies · Vol. 1, Issue 2, 2024 · pp. 23–30 Read article
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4D Printing in Drug Delivery: Application of Shape- Morphing Materials in Controlled Drug Release
Abstract: Four-dimensional printing technology has transformed the pharmaceutical landscape, offering unprecedented opportunities for innovation in drug development and delivery. This emerging technology enables the creation of complex geometries and customized structures, facilitating the design of personalized medications tailored to individual patient needs. Personalized dosing and drug release profiles, customized pill shapes and sizes for improved swallowability. Enhanced drug solubility and bioavailability, rapid prototyping and testing of pharmaceutical products. Development of complex …
Published in Trends in Drug Delivery · Vol. 12, Issue 3, 2025 · pp. 08–16 Read article
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Innovations in Tuberculosis Management: Advancements in Drug-Resistant TB Treatment and Rapid Diagnostics
Abstract: Tuberculosis (TB) remains one of the deadliest infectious diseases worldwide, exacerbated by the increasing prevalence of drug-resistant strains, such as multidrug-resistant (MDR-TB) and extensively drug-resistant TB (XDR-TB). Despite advancements in first-line and second-line treatments, resistance to conventional antibiotics has complicated therapeutic strategies, necessitating novel approaches. This mini review explores emerging advancements in TB treatment, including gene editing technologies, such as CRISPR, which offer potential for precise targeting of drug-resistant bacterial …
Published in International Journal of Antibiotics · Vol. 2, Issue 2, 2025 · pp. 1–7 Read article
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A Review on Anesthetic Drug Discovery with Computer Aided Drug Design
Abstract: In contemporary medicine, anaesthesia is essential for enabling surgical procedures, pain control, and patient comfort. Finding and creating safe and efficient anaesthetics is crucial to enhancing patient outcomes and developing the medical field. In this review, we provide a comprehensive overview of anesthetic drug discovery with a focus on the integration of computer-aided drug design (CADD) methodologies. Beginning with an exploration of anesthesia mechanisms and targets, we delve into the …
Published in International Journal of Antibiotics Read article
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Quantitative Structure-activity Relationship in Computer-aided Drug Design: A Review
Abstract: Quantitative Structure-Activity Relationship stands at the forefront of Computer-Aided Drug Design, providing a systematic framework for understanding the relationship between the chemical structure of molecules and their biological activity. The present review delves into the multifaceted realm of quantitative structure-activity relationship methodologies within the landscape of drug discovery. Through an exploration of diverse quantitative structure-activity relationship models, molecular descriptors, validation techniques, and recent advancements, the present article aims to elucidate …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 15, Issue 2, 2024 · pp. 55–63 Read article
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Microsphere-Based Drug Delivery: A Critical Review of Innovations and Applications
Abstract: Microspheres have emerged as a revolutionary approach in pharmaceutical sciences, offering controlled and targeted drug delivery with improved bioavailability, stability, and patient compliance. These spherical carriers, ranging from nanometers to micrometers in size, can encapsulate both hydrophilic and hydrophobic drugs, enabling sustained and site-specific release. The development of microspheres has been significantly driven by the need to enhance drug efficacy while minimizing systemic side effects. This review provides a comprehensive …
Published in Trends in Drug Delivery · Vol. 12, Issue 2, 2025 · pp. 52–59 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