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Abstract Taxol (Paclitaxel) has been shown experimentally to counteract the depolymerization of microtubuline induced by calcium ions (Shigemori and Kobayashi, 2004) and hence to reduce the proliferation of cancer cells.… Click to show full abstract
Abstract Taxol (Paclitaxel) has been shown experimentally to counteract the depolymerization of microtubuline induced by calcium ions (Shigemori and Kobayashi, 2004) and hence to reduce the proliferation of cancer cells. In this work, we study at the molecular level by means of theoretical tools the interaction of Ca2+ with the lateral chain of Taxol. Geometrical structure, interaction energy and wave function analysis are performed for all possible complexes. Our results show that two Taxol molecules can interact with a single calcium ion. This study is devoted to give new insights to rationally design new synthetic drugs.
Journal Title: Computational and Theoretical Chemistry
Year Published: 2018
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