Quantitative Structure- Property Relationship (QSPR) Investigation of Camptothecin Drugs Derivatives
Copyright© Bentham Science Publishers; For any queries, please email at epubbenthamscience.org..
AIM AND OBJECTIVE: Quantitative Structure- Property Relationship (QSPR) has been widely developed to derive a correlation between chemical structures of molecules to their known properties. In this study, QSPR models have been developed for modeling and predicting thermodynamic properties of 76 camptothecin derivatives using molecular descriptors.
MATERIALS AND METHODS: Thermodynamic properties of camptothecin such as the thermal energy, entropy and heat capacity were calculated at Hartree-Fock level of theory and 3-21G basis sets by Gaussian 09.
RESULTS: The appropriate descriptors for the studied properties are computed and optimized by the genetic algorithms (GA) and multiple linear regressions (MLR) method among the descriptors derived from the Dragon software. Leave-One-Out Cross-Validation (LOOCV) is used to evaluate predictive models by partitioning the total sample into training and test sets.
CONCLUSION: The predictive ability of the models was found to be satisfactory and could be used for predicting thermodynamic properties of camptothecin derivatives.
| Medienart: |
E-Artikel |
|---|
| Erscheinungsjahr: |
2018 |
|---|---|
| Erschienen: |
2018 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:21 |
|---|---|
| Enthalten in: |
Combinatorial chemistry & high throughput screening - 21(2018), 7 vom: 01., Seite 533-542 |
| Sprache: |
Englisch |
|---|
| Beteiligte Personen: |
Ahmadinejad, Neda [VerfasserIn] |
|---|
| Links: |
|---|
| Anmerkungen: |
Date Completed 08.08.2019 Date Revised 08.08.2019 published: Print Citation Status MEDLINE |
|---|
| doi: |
10.2174/1386207321666180927102836 |
|---|
| funding: |
|
|---|---|
| Förderinstitution / Projekttitel: |
|
| PPN (Katalog-ID): |
NLM289005167 |
|---|
| LEADER | 01000naa a22002652 4500 | ||
|---|---|---|---|
| 001 | NLM289005167 | ||
| 003 | DE-627 | ||
| 005 | 20231225061610.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 231225s2018 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.2174/1386207321666180927102836 |2 doi | |
| 028 | 5 | 2 | |a pubmed24n0963.xml |
| 035 | |a (DE-627)NLM289005167 | ||
| 035 | |a (NLM)30264675 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
| 041 | |a eng | ||
| 100 | 1 | |a Ahmadinejad, Neda |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Quantitative Structure- Property Relationship (QSPR) Investigation of Camptothecin Drugs Derivatives |
| 264 | 1 | |c 2018 | |
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a ƒaComputermedien |b c |2 rdamedia | ||
| 338 | |a ƒa Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Date Completed 08.08.2019 | ||
| 500 | |a Date Revised 08.08.2019 | ||
| 500 | |a published: Print | ||
| 500 | |a Citation Status MEDLINE | ||
| 520 | |a Copyright© Bentham Science Publishers; For any queries, please email at epubbenthamscience.org. | ||
| 520 | |a AIM AND OBJECTIVE: Quantitative Structure- Property Relationship (QSPR) has been widely developed to derive a correlation between chemical structures of molecules to their known properties. In this study, QSPR models have been developed for modeling and predicting thermodynamic properties of 76 camptothecin derivatives using molecular descriptors | ||
| 520 | |a MATERIALS AND METHODS: Thermodynamic properties of camptothecin such as the thermal energy, entropy and heat capacity were calculated at Hartree-Fock level of theory and 3-21G basis sets by Gaussian 09 | ||
| 520 | |a RESULTS: The appropriate descriptors for the studied properties are computed and optimized by the genetic algorithms (GA) and multiple linear regressions (MLR) method among the descriptors derived from the Dragon software. Leave-One-Out Cross-Validation (LOOCV) is used to evaluate predictive models by partitioning the total sample into training and test sets | ||
| 520 | |a CONCLUSION: The predictive ability of the models was found to be satisfactory and could be used for predicting thermodynamic properties of camptothecin derivatives | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Camptothecin (CPT) derivatives | |
| 650 | 4 | |a Leave-One-Out cross-validation | |
| 650 | 4 | |a MLR | |
| 650 | 4 | |a QSPR | |
| 650 | 4 | |a genetic algorithm | |
| 650 | 4 | |a moleculardescriptors | |
| 650 | 4 | |a thermodynamic properties. | |
| 650 | 7 | |a Antineoplastic Agents, Phytogenic |2 NLM | |
| 650 | 7 | |a Camptothecin |2 NLM | |
| 650 | 7 | |a XT3Z54Z28A |2 NLM | |
| 700 | 1 | |a Shafiei, Fatemeh |e verfasserin |4 aut | |
| 700 | 1 | |a Isfahani, Tahereh Momeni |e verfasserin |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Combinatorial chemistry & high throughput screening |d 1998 |g 21(2018), 7 vom: 01., Seite 533-542 |w (DE-627)NLM097489352 |x 1875-5402 |7 nnns |
| 773 | 1 | 8 | |g volume:21 |g year:2018 |g number:7 |g day:01 |g pages:533-542 |
| 856 | 4 | 0 | |u http://dx.doi.org/10.2174/1386207321666180927102836 |3 Volltext |
| 912 | |a GBV_USEFLAG_A | ||
| 912 | |a GBV_NLM | ||
| 951 | |a AR | ||
| 952 | |d 21 |j 2018 |e 7 |b 01 |h 533-542 | ||