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10 articles for “Rational drug design”
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The Art of Drug Design and Process Chemistry
Abstract: The creation of safe and efficient medications depends heavily on the art of drug design and process chemistry. This multidisciplinary discipline designs and optimizes drug candidates for therapeutic uses by fusing the concepts of biology, chemistry, and engineering. Researchers can develop compounds with pharmacological activity by using logical drug design techniques if they have a thorough understanding of the molecular targets implicated in disease pathways. By making it easier to …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 1, 2025 · pp. 1–10 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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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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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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Molecular Dynamics and Therapeutic Architectures of Cannabinoid Receptors: A Comprehensive Review
Abstract: Expanding on these foundations, recent structural biology studies using cryo-electron microscopy have provided high-resolution insights into the conformational dynamics of CB₁ and CB₂ receptors. These findings have enabled a more precise understanding of ligand–receptor interactions, particularly how agonists, antagonists, and reverse agonists stabilize distinct receptor states. Such knowledge is critical for rational drug design, allowing researchers to selectively modulate downstream signaling pathways. For instance, CB₁ receptors primarily couple to Gi/o …
Published in International Journal of Cheminformatics · Vol. 4, Issue 1, 2026 · pp. 36–40 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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Recent Developments in Structural Genomics: Uncovering Cellular Functions
Abstract: Structural genomics has become a groundbreaking field for understanding cellular functions by revealing the three-dimensional structures of proteins and other biomolecules. This field combines advanced methods like X-ray crystallography, nuclear magnetic resonance spectroscopy, cryo-electron microscopy, and computational modeling to explore the molecular structure and behavior of cellular components. Recent advances have significantly accelerated the pace of structure determination, bolstered by high-throughput methods and artificial intelligence tools like AlphaFold. These developments …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 2, Issue 2, 2024 · pp. 30–35 Read article
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Heterocyclic Substituted Flavones: Bridging Natural Products and Medicinal Chemistry
Abstract: Heterocyclic substituted flavones represent a unique and promising class of flavonoid derivatives, gaining significant attention in recent years due to their diverse and enhanced biological activities. These compounds are characterized by the incorporation of heterocyclic moieties such as quinoline, pyridine, thiazole, imidazole, oxazole, and pyrazole into the flavone structure, which significantly alters and often enhances their bioactive properties. This structural modification has made heterocyclic flavones particularly appealing as candidates for …
Published in International Journal of Tropical Medicines · Vol. 2, Issue 1, 2025 · pp. 23–30 Read article
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Advancements in Molecular Engineering: Innovations at the Nexus of Chemistry and Technology
Abstract: Molecular engineering, a frontier of chemistry, merges precision and innovation to design and assemble molecular structures with unprecedented control. This abstract explores recent advances, highlighting key breakthroughs and their transformative impacts. Starting with its roots in chemical synthesis and materials science, it traces the evolution towards rational design driven by computational tools and advanced characterization techniques, enabling tailored molecular architectures. A focal point is programmable molecules, where DNA nanotechnology principles …
Published in International Journal of Advance in Molecular Engineering · Vol. 1, Issue 2, 2023 · pp. 37–43 Read article
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Formulation Challenges in Long-acting Injectable Small Molecules: Emerging Strategies and Perspectives
Abstract: Long-acting injectable (LAI) formulations represent a transformative approach in pharmacotherapy, particularly for conditions demanding sustained drug exposure over weeks to months. Although biologics have dominated this space historically, the adaptation of LAI technology to small molecules presents a distinct and complex set of challenges rooted in physicochemical properties, manufacturing scalability, and regulatory expectations. This review systematically addresses the principal formulation barriers encountered in developing LAI small-molecule products, including aqueous solubility …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 13, Issue 2, 2026 Read article