Lorentz JÄNTSCHI (lori) works ?id=79
- [id] => 79
- [recorddate] => 2007:01:14:15:36:47
- [lastupdate] => 2007:01:14:17:35:46
- [type] => conference
- [place] => www, Internet
- [subject] => chemistry - computational; chemistry - organic; informatics - databases; informatics - models implementation; informatics - web programming; mathematics - modeling; medicine - informatics; research - methodology
- [relatedworks] => N/A
- [file] => ?f=79
- [mime] => application/pdf
- [size] => 731544
- [pubname] => The 10th Electronic Computational Chemistry Conference
- [pubinfo] => Monmouth University, New Jersey, USA
- [pubkey] => Paper #4, Presentation located here
- [workinfo] => April 1-30
- [year] => 2005
- [title] => Molecular descriptors family on QSAR modeling of quinoline-based compounds biological activities
- [authors] => Lorentz JÄNTSCHI, Sorana D. BOLBOACĂ
- [abstract] =>
The use of a new original set of molecular descriptors, called Molecular Descriptors Family (MDF) into a Quantitative Structure-Activity Relationship study on Mutagenicity and Cytotoxicity of Quinoline based compounds are presented. The MDF is of pure structural nature and takes into account both geometrical and topological model of molecules.
The MDF uses sets of atomic properties, distance metrics, interaction descriptors, overlapping descriptors methods, molecular fragmentation criterions, overall fragmental descriptors superposing methods, and linearization procedures in order to produce a number of 787968 MDF members with different calculation formulas. Starting with a given set of molecules, not all MDF members has real (computable) and not identical values. For the Quinolines set taken in this study, only 319867 (all 15, Mutagenicity) and 319827 (14 of 15, Cytotoxicity) have real and not identical values and only 102608 (15) respectively 103411 (14) are distinct each from other. The selected members (102608 for Mutagenicity and 103411 for Cytotoxicity) enter into multiple linear regression analysis. Mono-varied and bivaried models were applied. At the end of all pair’s computations (for bi-varied model, 5264149528 pairs for Mutagenicity), the best QSAR models were selected and presented here. The MDF QSAR model of Mutagenicity use 15 compounds and of Cytotoxicity use 14 compounds. The plots of the best bi-varied QSAR model of Mutagenicity for Quinolines with MDF members and of the selected best bi-varied QSAR model of Cytotoxicity for Quinolines with MDF members are presented.
Comparing with previous reported results (Mutagenicity, n = 13 - two Quinolines omitted, r2 = 0.87; n = 13 - one Quinoline omitted, r2= 0.8) the MDF produces better explanation of structure-activity relationship. Even if using of MDF in QSAR modeling is time consuming, it has doubtless advantages, such as better QSAR and a much closer structure activity explanation. The obtained QSAR models allow one to make important remarks on the structural nature of mutagenicity and cytotoxicity activities of quinolines.
Mutagenicity is almost of molecular topology nature (99%) but is strongly dependent on both atomic mass and partial atomic charge; Cytotoxicity is strongly dependent on the partial change atomic property and its behavior is almost of molecular geometry nature (98%).
- [keywords] => QSAR model; Quinolines; Molecular Descriptors Family; MLR
- [acknowledgment] => Especially on of the authors (LJ) wants to thanks to [Robert TOPPER, Olga DMITRENKO, Xiaobo ZHENG, Donald G. TRUHLAR] group for the helpful discussions during the event.