Complementarity principle in terms of electron density for the study of EGFR complexes
The complementarity principle is a well-established concept in the field of chemistry and biology. This concept is widely studied as the lock-and-key relationship between two structures, such as enzyme and ligand interactions. These interactions are based on the overlap of electron clouds between two structures. In this study, a mathematical relation determining complementarity of intermolecular contacts in terms of overlaps of electron clouds was examined using a quantum orbital-free AlteQ method developed in-house for 64 EGFR-ligand complexes with experimentally measured binding affinity data. A very high correlation was found between the overlap of ligand and enzyme electron clouds and the calculated terms, providing a good basis for prognosis of bioactivity and for molecular docking studies.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2021 |
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| Erschienen: |
2021 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:13 |
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| Enthalten in: |
Future medicinal chemistry - 13(2021), 10 vom: 01. Mai, Seite 863-875 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Kandagalla, Shivananda [VerfasserIn] |
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| Links: |
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| Themen: |
AlteQ method |
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| Anmerkungen: |
Date Completed 18.10.2021 Date Revised 18.10.2021 published: Print-Electronic Citation Status MEDLINE |
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| doi: |
10.4155/fmc-2020-0265 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM324021682 |
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| 500 | |a Citation Status MEDLINE | ||
| 520 | |a The complementarity principle is a well-established concept in the field of chemistry and biology. This concept is widely studied as the lock-and-key relationship between two structures, such as enzyme and ligand interactions. These interactions are based on the overlap of electron clouds between two structures. In this study, a mathematical relation determining complementarity of intermolecular contacts in terms of overlaps of electron clouds was examined using a quantum orbital-free AlteQ method developed in-house for 64 EGFR-ligand complexes with experimentally measured binding affinity data. A very high correlation was found between the overlap of ligand and enzyme electron clouds and the calculated terms, providing a good basis for prognosis of bioactivity and for molecular docking studies | ||
| 650 | 4 | |a Journal Article | |
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| 650 | 4 | |a AlteQ method | |
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| 650 | 4 | |a EGFR | |
| 650 | 4 | |a complementarity | |
| 650 | 4 | |a electron density | |
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| 650 | 7 | |a EGFR protein, human |2 NLM | |
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| 650 | 7 | |a ErbB Receptors |2 NLM | |
| 650 | 7 | |a EC 2.7.10.1 |2 NLM | |
| 700 | 1 | |a Rimac, Hrvoje |e verfasserin |4 aut | |
| 700 | 1 | |a Potemkin, Vladimir A |e verfasserin |4 aut | |
| 700 | 1 | |a Grishina, Maria A |e verfasserin |4 aut | |
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