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48 articles for “Structure-Activity Relationship”
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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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Drug Discovery and Design: Focus on computational approaches used in the discovery and design of new drugs
Abstract: Computational approaches have revolutionized the field of drug discovery and design, offering efficient and cost-effective strategies for identifying and developing new therapeutics. This review article explores the application of computational methods in drug discovery, with a focus on virtual screening techniques, molecular docking, molecular dynamics simulations, and quantitative structure-activity relationship (QSAR) models. Virtual screening plays a crucial role in narrowing down large chemical libraries by utilizing ligand-based and structure-based approaches. …
Published in Research and Reviews : Journal of Computational Biology · Vol. 12, Issue 1, 2023 · pp. 26–30 Read article
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A Study on The Impact of Artificial Intelligence in Pharmaceuticals
Abstract: The main goal of artificial intelligence (AI) is to create intelligent modeling, which facilitates knowledge imagination, problem-solving, and decision-making. AI is becoming more and more significant in several pharmacy domains, including polypharmacology, hospital pharmacy, drug discovery, and drug delivery formulation development. Various types of artificial neural networks (ANNs), including deep neural networks (DNNs) and recurrent neural networks (RNNs), are utilized in the development of drug delivery formulations and in drug …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 12, Issue 1, 2025 · pp. 24–32 Read article
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Advancements in Drug Design Technology and Its Impact on COVID-19 Treatment
Abstract: The deadly coronavirus disease 19 (COVID-19) pandemic has recently spread, raising concerns about global health. The search for novel therapeutic compounds is made more necessary by the persistent problem of the absence of licensed medications or vaccinations. By saving money and time, computer-aided drug design has sped up the process of finding and developing new drugs. The structured-based and ligand-based drug discovery subcategories of computer-aided drug design (CADD) are the …
Published in International Journal of Virus Studies · Vol. 1, Issue 1, 2024 · pp. 1–15 Read article
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Illuminating the Frontier of Drug Discovery: Unleashing the Power of Bioinformatics for Unprecedented Breakthroughs
Abstract: It takes a long time and a lot of effort to discover and develop new drugs, which necessitates extensive study and testing. With the help of computational techniques and data analysis, bioinformatics has grown to be a potent tool for drug discovery in recent years, allowing researchers to find new drugs faster. In this review, we examine the role of bioinformatics in drug discovery, including the use of ligand- and …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 2, 2023 · pp. 1–10 Read article
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Harnessing the Medicinal Potential of SwertiaChirata: A Phytochemical Strategy for Controlling Coronavirus Symptoms Like High Fever and Anxiety
Abstract: The current investigation focuses on exploring the therapeutic capacities of SwertiaChirata, colloquially known as Chirata, in managing the symptomatic displays of coronavirus infections. Chirata, a member of the Gentianaceae family, is a distinguished herb extensively used in Ayurvedic and Unani medicinal traditions, acknowledged for its myriad of healing qualities. In addition to its regular use in combating fever and loss of appetite, its prominent antioxidant traits position it as an …
Published in International Journal of Biomedical Innovations and Engineering · Vol. 1, Issue 2, 2023 · pp. 27–31 Read article
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An Extensive Analysis of Computer-Aided Drug Design for Novel Psychotropic and Neurological Substances
Abstract: A comprehensive review of the use of computer-aided drug design (CADD) in the creation of innovative neurologic and neuropsychiatric medications is given in this article. It discusses the challenges in traditional drug discovery approaches and highlights the role of computational methods in accelerating the identification and optimization of drug candidates targeting psychiatric and neurological disorders. The method of finding new drugs has been completely transformed by Computer-Aided Drug Design (CADD), …
Published in International Journal of Brain Sciences · Vol. 1, Issue 2, 2024 · pp. 19–27 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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Revolutionizing Anti-Allergy Medications: A Comprehensive Review of Target Discovery and Medicinal Chemistry
Abstract: Above the past few decades, the prevalence of allergy illnesses has been steadily rising, impacting 20–30% of the world's population. Multiple targets are involved in allergic reactions to infections of the skin, digestive tract, and respiratory system. Developing medications with a good curative efficacy and minimal side effects while utilizing novel multi-targets and processes in accordance with the clinical features of various allergic populations and allergens is the primary challenge …
Published in International Journal of Advance in Molecular Engineering · Vol. 1, Issue 1, 2023 · pp. 49–54 Read article
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Design, Synthesis, and Spectroscopic Elucidation of 3-Methyl-1-Phenylpyrazol-5-One: A Cheminformatics-Aided Approach to Heterocyclic Drug Scaffolds
Abstract: Pyrazolone, a notable heterocyclic compound, has drawn increasing interest due to its broad pharmacological profile and structural versatility. The synthesis, characterisation, and biological assessment of new pyrazolone derivatives are examined in this work. A comprehensive review of existing synthetic strategies is presented, emphasizing green and efficient methodologies. Novel derivatives were synthesized using varied starting materials and catalytic systems, followed by structural confirmation through spectroscopic analyses, including NMR, IR, and mass …
Published in International Journal of Cheminformatics · Vol. 3, Issue 1, 2025 · pp. 29–40 Read article
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Exploring Antimalarial Activity of Chalcone Derivatives through QSAR
Abstract: Background: The core structure of chalcones contains a reactive α,β-unsaturated system within the aromatic rings, which plays a key role in mediating various biological effects. These effects include enzyme inhibition, anticancer activity, anti-inflammatory properties, as well as antibacterial, antifungal, antimalarial, antiprotozoal, and anti-filarial actions.Modifying the structure by introducing substituent groups to the aromatic ring can enhance potency, reduce toxicity, and expand their range of pharmacological actions.Methods: A total of twenty-seven …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 2, 2025 · pp. 1–6 Read article
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Accelerating Drug Discovery with AI: Transforming the Pharmaceutical Pipeline
Abstract: The revolutionary potential of artificial intelligence (AI) is examined in this essay the pharmaceutical industry, highlighting its application across the drug development lifecycle. Artificial Intelligence, specifically via deep learning models and machine learning (ML) such as GANs, RNNs, and transformers, enhances drug discovery, formulation, toxicity prediction, and clinical trials. It streamlines processes like identification of targets, virtual screening, modelling of structure-activity relationships, and medication repurposing. AI is also employed in …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 12, Issue 2, 2025 · pp. 77–84 Read article
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Solid Acid Catalysts for the Selective Conversion of Biomass to Levulinic Acid
Abstract: Levulinic acid (LA) has emerged as a versatile platform chemical with significant potential for producing renewable fuels like gamma-valerolactone (GVL), biodegradable polymers, and fine chemicals from biomass (both terrestrial and marine which ae rich in carbohydrate). The selective conversion of biomass-derived carbohydrates to LA requires efficient catalytic systems that can overcome the recalcitrance of the biomass, namely the stiff-necked structural integrity of cellulose and the kind of strong interactions between …
Published in Journal of Catalyst & Catalysis · Vol. 13, Issue 1, 2026 · pp. 23–35 Read article
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Discovery of Curcumin: Miraculous Activity as Anticancer
Abstract: AbstractCancer is the second most life-threatening disease and one of the main public health problems worldwide now a day. Despite the great advances in cancer therapy, the incidence and mortality rates of cancer remain high. Therefore, the quest for more efficient and less toxic cancer treatment strategies is still at the forefront of current research. Curcumin is an active ingredient of the Curcuma longa plant, has received great attention over …
Published in Research and Reviews: Journal of Oncology and Hematology · Vol. 9, Issue 2, 2020 · pp. 29–38 Read article
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Synthesis of Biofuel from Castor Oil Using Novel Catalysts
Abstract: An essential step in improving biofuels, especially those made from biomass, is hydrodeoxygenation (HDO). HDO's primary goal is to eliminate oxygen atoms from the biofuel feedstock in the form of water, which enhances the fuel's energy density, stability, and compatibility with current fuel.This study uses a large surface area catalyst to investigate the hydrodeoxygenation (HDOx) activity of non-edible oils. In addition to other supports including H-USY and MCM-41, large surface …
Published in Journal of Polymer & Composites · Vol. 12, Issue 4, 2024 · pp. 226–237 Read article
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CB₁ Reverse Agonists: A Cheminformatic and Patent Landscape Study
Abstract: The endocannabinoid system plays a crucial role in numerous physiological functions, making cannabinoid receptor 1 (CB1) an attractive target for therapeutic development. This review provides a systematic analysis of patent filings from 2019 to 2023 that focus on small-molecule CB1 reverse agonists. It begins with an overview of the endocannabinoid system, highlighting CB1’s involvement in energy balance, pain regulation, and neuroinflammatory processes The main section of the review examines fifteen …
Published in International Journal of Cheminformatics · Vol. 3, Issue 2, 2025 · pp. 33–36 Read article
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Activated Carbon Materials as Ideal Adsorbents for the Desulfurization of Fossil Fuels
Abstract: Removal of organosulfur compounds from diesel is of interest from scientific, social, economic, and environmental viewpoints. Production of clean fuel remains a primary goal of the petroleum refining industry. The reduction of sulfur content below stringent ppm levels in diesel fuels becomesincreasingly challenging due to the presence of sterically hindered sulfur compounds, such as 4,6- dialkyldibenzothiophenes, which are resistant to removal over conventional supported mixed sulfide hydrodesulfurization catalysts. Consequently, alternative …
Published in International Journal of Pollution: Prevention & Control · Vol. 4, Issue 1, 2026 · pp. 28–34 Read article
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Geopolymerization: A Review on Physico-chemical Factors Influence to the Reaction Process
Abstract: A geopolymer is one of materials belonging to an inorganic polymer group based on alumino-silicate structural networks. The material is a product of reactions among the activated alumino silicate resources and solutions of alkaline activators in various conditions. There have been many investigations conducted to produce geopolymer using different raw materials and methods. The chemical factors have a decisive role in the reaction process and the formation of the geopolymeric …
Published in Journal of Polymer & Composites · Vol. 8, Issue 3, 2020 · pp. 1–9 Read article
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Effect of Skin Barrier Damage on Absorption and Action of Cosmeceuticals
Abstract: The skin acts as a primary defensive barrier protecting the human body against environmental aggressors, microbial invasion, and chemical exposure. The integrity of the skin barrier, particularly the stratum corneum, plays a crucial role in regulating the permeation of substances applied topically. Cosmeceuticals, a hybrid category between cosmetics and pharmaceuticals, are designed to deliver biologically active ingredients into the skin to exert therapeutic or beneficial effects. However, the condition of …
Published in Recent Trends in Cosmetics · Vol. 3, Issue 2, 2026 · pp. 1–19 Read article
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Modern Catalytic Systems: Mechanisms, Materials Engineering, and Sustainable Applications
Abstract: Catalysis is a fundamental pillar of modern chemical science and industrial manufacturing, enabling efficient production of fuels, chemicals, pharmaceuticals, polymers, and environmentally important products through the acceleration of chemical reactions and reduction of activation energy barriers. This review provides a comprehensive overview of contemporary catalytic systems, with emphasis on the relationship between catalyst structure, reaction mechanisms, catalytic performance, and long-term stability. The discussion begins with the classification of homogeneous, heterogeneous, …
Published in Journal of Catalyst & Catalysis · Vol. 13, Issue 2, 2026 · pp. 01–09 Read article