Electrostatic potentials of tumour promoters |
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| Affiliation: | 1. Laboratorio de Química Teórica y Computacional, Instituto de Química Biológica, Facultad de Ciencias, Universidad de la República, Uruguay;2. Centro de Investigaciones Biomédicas, Universidad de la República, Uruguay;1. Engenharia de Sistemas e Computação, COPPE-UFRJ, Rio de Janeiro, Brazil;2. Center of Technological Development in Health (CDTS), FIOCRUZ, Rio de Janeiro, Brazil;3. Laboratório Interdisciplinar de Pesquisas Médicas Instituto Oswaldo Cruz, FIOCRUZ, Rio de Janeiro, Brazil;4. Program of Immunology and Tumor Biology, Brazilian National Cancer Institute(INCA), Rio de Janeiro 20231050, Brazil;5. Faculdade de Medicina, UFRJ, Rio de Janeiro, Brazil;6. Platform of Biological System Modeling, Center of Technological Development in Health (CDTS), FIOCRUZ, Rio de Janeiro, Brazil;7. Scientific Computing Program (PROCC), FIOCRUZ, Rio de Janeiro, Brazil;1. Radiopharmaceuticals Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085, India;2. Homi Bhabha National Institute, Anushaktinagar, Mumbai 400094, India;3. Radiation Biology and Health Sciences Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085, India |
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| Abstract: | Molecular-modelling studies and quantum-chemical calculations have been undertaken on a variety of structurally unrelated tumour promoters. The modelling studies reveal some broad areas of agreement in the associated electrostatic potentials for the molecules TPA, teleocidin, aplysiatoxin and ingenol. Azulene-type derivatives were used as models for inactive and active tumour promoters in the quantum chemical studies. The results obtained from these calculations of the electrostatic potentials show very little difference between active and inactive compounds, thus suggesting that other factors are of importance in these systems. |
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