Assignment of UV-vis Spectrum of (3,3′)-Diindolylmethane, a Leishmania donoWani Topoisomerase IB Inhibitor and a Candidate DNA Minor Groove Binder
IR@IICB: CSIR-Indian Institute of Chemical Biology, Kolkata
View Archive Info| Field | Value | |
| Title |
Assignment of UV-vis Spectrum of (3,3′)-Diindolylmethane, a Leishmania donoWani
Topoisomerase IB Inhibitor and a Candidate DNA Minor Groove Binder
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| Creator |
Coletta, Andrea
Rocca, Blasco Morozzo della Jaisankar, P Majumder, Hemanta K Chillemi, Giovanni Sanna, Nico Desideri, Alessandro |
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| Subject |
Infectious Diseases and Immunology
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| Description |
The geometrical optimization of (3,3′)-diindolylmethane (DIM), an inhibitor of the bisubunit enzyme
topoisomerase I from Leishmania donoVani, a pathogenic protozoan parasite, mostly diffused in developing
countries, has been carried out through quantum mechanical calculation. Using first-principle DFT restrained
geometrical optimization, a potential energy surface has been constructed to identify a set of local minimum
energy conformations of DIM. Starting from these conformations, the experimental UV-vis absorption
spectrum in aqueous solution has been reproduced through TD-DFT calculations. A molecular mechanics
classical force-field has been also parametrized and tested, verifying the correct coherence between the canonical
ensemble obtained from molecular dynamics simulation and the potential energy surface calculation. The
force field has been used to elucidate the interaction of DIM with a 22 bp DNA double strand. The best
docked DIM-DNA complexes display a binding energy pretty similar to the experimental energy and are all
located in the DNA minor groove, strongly suggesting that DIM is a minor groove binder
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| Date |
2010
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| Type |
Article
PeerReviewed |
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| Format |
application/pdf
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| Identifier |
http://www.eprints.iicb.res.in/58/1/JOURNAL_OF_PHYSICAL_CHEMISTRY_A__114(26)_7121%2D7126_;2010[57].pdf
Coletta, Andrea and Rocca, Blasco Morozzo della and Jaisankar, P and Majumder, Hemanta K and Chillemi, Giovanni and Sanna, Nico and Desideri, Alessandro (2010) Assignment of UV-vis Spectrum of (3,3′)-Diindolylmethane, a Leishmania donoWani Topoisomerase IB Inhibitor and a Candidate DNA Minor Groove Binder. Journal of physical Chemistry, 114 (26). pp. 7121-7126. |
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| Relation |
http://dx.doi.org/10.1021/jp101494d
http://www.eprints.iicb.res.in/58/ |
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