Molecular modeling study of tubulosine and other related ipecac alkaloids |
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| Authors: | Mary Troconis Wenwen Ma David E Nichols Jerry McLaughlin |
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| Institution: | (1) Molecular Modeling Laboratory, Chemistry Department, School of Pharmacy, Universidad Central de Venezuela, Apartado Postal 40–109, Caracas, 1040-A, Venezuela;(2) Department of Medicinal Chemistry and Molecular Pharmacology, School of Pharmacy and Pharmacal Sciences, Purdue University, West Lafayette, IN 47907, U.S.A |
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| Abstract: | A molecular modeling study of two alkaloids, tubulosine and psychotrine, isolated from the sap of Pogonopus speciosus, and other related ipecac alkaloids, showed that these flexible alkaloids favor a nonplanar structure. The biologically active compounds had conformations with a similar angle between aromatic ring A, the nitrogen in ring B, and ring D. This angle was related to the biological activity reported for these compounds. Our results support the hypothesis of two different types of receptor interactions, one for the nonplanar compounds and another for the planar compounds. |
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| Keywords: | conformational analysis emetine molecular dynamics |
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