Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds : Discodermins A-H
A methodology based on the concepts that arise from Density Functional Theory named Conceptual Density Functional Theory (CDFT) was chosen for the calculation of some global and local reactivity descriptors of the Discodermins A-H family of marine peptides through the consideration of the KID (Koopmans in DFT) technique that was successfully used in previous studies of this kind of molecular systems. The determination of active sites of the studied molecules for different kinds of reactivities was achieved by resorting to some CDFT-based descriptors like the Fukui functions as well as the Parr functions derived from Molecular Electron Density Theory (MEDT). A few properties identified with their ability to behave as a drug and the bioactivity of the peptides considered in this examination were acquired by depending on a homology model by studying the correlation with the known bioactivity of related molecules in their interaction with various biological receptors. With the further object of analyzing their bioactivity, some parameters of usefulness for future QSAR studies, their predicted biological targets, and the ADME (Absorption, Distribution, Metabolism, and Excretion) parameters related to the Discodermins A-H pharmacokinetics are also reported.
| Medienart: |
E-Artikel |
|---|
| Erscheinungsjahr: |
2020 |
|---|---|
| Erschienen: |
2020 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:25 |
|---|---|
| Enthalten in: |
Molecules (Basel, Switzerland) - 25(2020), 18 vom: 11. Sept. |
| Sprache: |
Englisch |
|---|
| Beteiligte Personen: |
Flores-Holguín, Norma [VerfasserIn] |
|---|
| Links: |
|---|
| Anmerkungen: |
Date Completed 06.04.2021 Date Revised 29.03.2024 published: Electronic Citation Status MEDLINE |
|---|
| doi: |
10.3390/molecules25184158 |
|---|
| funding: |
|
|---|---|
| Förderinstitution / Projekttitel: |
|
| PPN (Katalog-ID): |
NLM315047577 |
|---|
| LEADER | 01000caa a22002652 4500 | ||
|---|---|---|---|
| 001 | NLM315047577 | ||
| 003 | DE-627 | ||
| 005 | 20240329235116.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 231225s2020 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.3390/molecules25184158 |2 doi | |
| 028 | 5 | 2 | |a pubmed24n1354.xml |
| 035 | |a (DE-627)NLM315047577 | ||
| 035 | |a (NLM)32932850 | ||
| 035 | |a (PII)E4158 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
| 041 | |a eng | ||
| 100 | 1 | |a Flores-Holguín, Norma |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds |b Discodermins A-H |
| 264 | 1 | |c 2020 | |
| 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 06.04.2021 | ||
| 500 | |a Date Revised 29.03.2024 | ||
| 500 | |a published: Electronic | ||
| 500 | |a Citation Status MEDLINE | ||
| 520 | |a A methodology based on the concepts that arise from Density Functional Theory named Conceptual Density Functional Theory (CDFT) was chosen for the calculation of some global and local reactivity descriptors of the Discodermins A-H family of marine peptides through the consideration of the KID (Koopmans in DFT) technique that was successfully used in previous studies of this kind of molecular systems. The determination of active sites of the studied molecules for different kinds of reactivities was achieved by resorting to some CDFT-based descriptors like the Fukui functions as well as the Parr functions derived from Molecular Electron Density Theory (MEDT). A few properties identified with their ability to behave as a drug and the bioactivity of the peptides considered in this examination were acquired by depending on a homology model by studying the correlation with the known bioactivity of related molecules in their interaction with various biological receptors. With the further object of analyzing their bioactivity, some parameters of usefulness for future QSAR studies, their predicted biological targets, and the ADME (Absorption, Distribution, Metabolism, and Excretion) parameters related to the Discodermins A-H pharmacokinetics are also reported | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a ADME | |
| 650 | 4 | |a Bioactivity scores | |
| 650 | 4 | |a Bioavailability | |
| 650 | 4 | |a Chemical Reactivity Theory | |
| 650 | 4 | |a Conceptual DFT | |
| 650 | 4 | |a Discodermins A–H | |
| 650 | 4 | |a Global and Local Reactivity Descriptors | |
| 650 | 4 | |a pKa | |
| 650 | 7 | |a Amphibian Proteins |2 NLM | |
| 650 | 7 | |a Antimicrobial Cationic Peptides |2 NLM | |
| 650 | 7 | |a Cations |2 NLM | |
| 650 | 7 | |a Peptides |2 NLM | |
| 650 | 7 | |a Solvents |2 NLM | |
| 650 | 7 | |a discodermin A, Discodermia kiiensis |2 NLM | |
| 650 | 7 | |a 94552-47-3 |2 NLM | |
| 700 | 1 | |a Frau, Juan |e verfasserin |4 aut | |
| 700 | 1 | |a Glossman-Mitnik, Daniel |e verfasserin |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Molecules (Basel, Switzerland) |d 2004 |g 25(2020), 18 vom: 11. Sept. |w (DE-627)NLM172073448 |x 1420-3049 |7 nnns |
| 773 | 1 | 8 | |g volume:25 |g year:2020 |g number:18 |g day:11 |g month:09 |
| 856 | 4 | 0 | |u http://dx.doi.org/10.3390/molecules25184158 |3 Volltext |
| 912 | |a GBV_USEFLAG_A | ||
| 912 | |a GBV_NLM | ||
| 951 | |a AR | ||
| 952 | |d 25 |j 2020 |e 18 |b 11 |c 09 | ||