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Density Functional Theory Studies on Non-Steroidal Anti-Inflammatory Drugs Acetic Acid Derivatives of Cyclooxygenase Inhibitor

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In the present investigation, we focused on the theoretical quantum chemical calculations of the Non-steroidal anti-inflammatory drugs (NSAIDs) acetic acid derivative of COX inhibitors. The investigation employs density functional theory (DFT) to understand intra-molecular interaction and hydrogen bonding interaction of the central aromatic ring and the carboxyl group (COOH). Further, the analysis on Mulliken atomic charge and population charge was carried out to understand the variation of the positive and negative charge shifts of the derivatives. Lastly, the molecular orbital analysis was carried out to understand the HOMO and LUMO energies that corresponds to the ionization potential of the molecule (HOMO), while that of the energy that corresponding to electron affinity (LUMO). These findings amongst the acetic acid derivatives would aid in novel synthesis and future drug development targeting the hydrophobic regions and active site of COX enzyme.
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Keywords: COX INHIBITORS; DENSITY FUNCTIONAL THEORY (DFT); MOLECULAR ORBITAL; NSAIDS

Document Type: Research Article

Publication date: 01 October 2014

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  • Bionanoscience attempts to harness various functions of biological macromolecules and integrate them with engineering for technological applications. It is based on a bottom-up approach and encompasses structural biology, biomacromolecular engineering, material science, and engineering, extending the horizon of material science. The journal aims at publication of (i) Letters (ii) Reviews (3) Concepts (4) Rapid communications (5) Research papers (6) Book reviews (7) Conference announcements in the interface between chemistry, physics, biology, material science, and technology. The use of biological macromolecules as sensors, biomaterials, information storage devices, biomolecular arrays, molecular machines is significantly increasing. The traditional disciplines of chemistry, physics, and biology are overlapping and coalescing with nanoscale science and technology. Currently research in this area is scattered in different journals and this journal seeks to bring them under a single umbrella to ensure highest quality peer-reviewed research for rapid dissemination in areas that are in the forefront of science and technology which is witnessing phenomenal and accelerated growth.
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