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11 articles for “pharmacophore”
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Pharmacophore mapping, 3D QSAR, docking, and ADME prediction studies of novel Benzothiazinone derivatives
Abstract: Background Tuberculosis is a major public health concern worldwide which is caused by Mycobacterium tuberculosis. DprE1 (Decaprenyl Phosphoryl Ribose 2’- Epimerase) is the most challenging target for development of novel anti- tubercular agents because it is a small protein and located into cytoplasmic membrane. So, novel anti-TB drugs did not bound effectively with it. DprE1 catalyzes the oxidation of the 2’ hydroxyl group of DPR (Decaprenyl Phosphoryl D- Ribose) …
Published in International Journal of Antibiotics · Vol. 1, Issue 1, 2024 · pp. 59–82 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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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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A Review of Drug Design Techniques Assisted by Computers to Combat Diabetes
Abstract: Diabetes mellitus is a global health concern characterized by chronic hyperglycemia and associated complications. The creation of innovative medicines with enhanced efficacy and safety profiles continues to be a top focus, notwithstanding improvements in treatment. A useful method in drug development, computer-aided drug design (CADD) makes it easier to identify possible therapeutic candidates and optimise lead molecules. An extensive synopsis of CADD tactics used in the fight against diabetes is …
Published in Emerging Trends in Personalized Medicines · Vol. 2, Issue 1, 2025 · pp. 1–10 Read article
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Modern Computer-aided Drug Design Methods: A Review
Abstract: Computer-aided drug design (CADD) has emerged as a crucial tool in the drug discovery process, offering a time-efficient and cost-effective approach to identifying potential drug candidates. This review aims to provide an overview of modern CADD methods, including high-throughput screening (HTS), structure-based drug design (SBDD), ligand-based drug design (LBDD), structure-based virtual screening (SBVS), and ligand-based virtual screening (LBVS). We discuss the basic principles, applicability, and limitations of each method, highlighting …
Published in Research and Reviews: A Journal of Dentistry · Vol. 15, Issue 2, 2024 · pp. 14–20 Read article
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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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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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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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Synthesis and Characterization of Pyrazole Heterocyclic Derivatives via Vilsmeier-Haack-Reaction and its Schiff`s Bases.
Abstract: The synthesis of New Schiff bases (2; and 3a-c) is reported in this study. These bases were created by reacting -chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde (1) with various amines that contained various pharmacophore atoms or groups, such as derivatives of benzothiazole and aniline, in the hopes of having antimicrobial and antifungal properties. Using mild reaction conditions and a good yield percentage, mono-pyrazole Schiff bases (2 and 3a–c) were designed and synthesized by reacting 5-chloro--3-methyl-1-phenyl-pyrazole-4-carbaldehyde …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 15, Issue 3, 2024 · pp. 34–48 Read article
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Phytoconstituents of Ticanto crista (L.) R. Clark & Gagnon (Caesalpiniaceae): A Review
Abstract: Ticanto crista (L.) R. Clark & Gagnon (= Caesalpinia crista L.), a member of the Leguminosae family, is a medicinally important plant traditionally used in various systems of medicine, including Ayurveda, for treating a wide range of ailments. It has attracted increasing scientific interest due to its rich phytochemical profile and therapeutic potential. This review serves as a comprehensive index of the chemical structures of common and medicinal compounds isolated …
Published in Research & Reviews : Journal of Botany · Vol. 14, Issue 3, 2025 · pp. 38–59 Read article