New theobromine derivatives inhibiting VEGFR-2 : design, synthesis, antiproliferative, docking and molecular dynamics simulations
Background: VEGFR-2 is one of the most effective targets in cancer treatment. Aim: The design and semi-synthesis of new theobromine derivatives as potential VEGFR-2 inhibitors. Methods: In vitro and in silico evaluation of the synthesized compounds. Results: Compound 5b demonstrated excellent antiproliferative and VEGFR-2 inhibitory effects with significant apoptotic activity. It modulated the immune response by increasing IL-2 and reducing TNF-α levels. Docking and molecular dynamics simulations revealed the compound's binding affinity with VEGFR-2. Lastly, computational absorption, distribution, metabolism, excretion and toxicity studies indicated the high potential of compound 5b for drug development. Conclusion: Compound 5b could be a promising anticancer agent targeting VEGFR-2.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2023 |
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| Erschienen: |
2023 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:15 |
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| Enthalten in: |
Future medicinal chemistry - 15(2023), 14 vom: 16. Juli, Seite 1233-1250 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Mahdy, Hazem A [VerfasserIn] |
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| Links: |
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| Anmerkungen: |
Date Completed 23.10.2023 Date Revised 24.10.2023 published: Print-Electronic Citation Status MEDLINE |
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| doi: |
10.4155/fmc-2023-0089 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM359665411 |
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| 100 | 1 | |a Mahdy, Hazem A |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a New theobromine derivatives inhibiting VEGFR-2 |b design, synthesis, antiproliferative, docking and molecular dynamics simulations |
| 264 | 1 | |c 2023 | |
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| 500 | |a Date Completed 23.10.2023 | ||
| 500 | |a Date Revised 24.10.2023 | ||
| 500 | |a published: Print-Electronic | ||
| 500 | |a Citation Status MEDLINE | ||
| 520 | |a Background: VEGFR-2 is one of the most effective targets in cancer treatment. Aim: The design and semi-synthesis of new theobromine derivatives as potential VEGFR-2 inhibitors. Methods: In vitro and in silico evaluation of the synthesized compounds. Results: Compound 5b demonstrated excellent antiproliferative and VEGFR-2 inhibitory effects with significant apoptotic activity. It modulated the immune response by increasing IL-2 and reducing TNF-α levels. Docking and molecular dynamics simulations revealed the compound's binding affinity with VEGFR-2. Lastly, computational absorption, distribution, metabolism, excretion and toxicity studies indicated the high potential of compound 5b for drug development. Conclusion: Compound 5b could be a promising anticancer agent targeting VEGFR-2 | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Research Support, Non-U.S. Gov't | |
| 650 | 4 | |a MD simulations | |
| 650 | 4 | |a VEGFR-2 | |
| 650 | 4 | |a anticancer | |
| 650 | 4 | |a apoptosis | |
| 650 | 4 | |a immunomodulatory | |
| 650 | 4 | |a molecular docking | |
| 650 | 4 | |a semisynthesis | |
| 650 | 4 | |a theobromine | |
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| 650 | 7 | |a Vascular Endothelial Growth Factor Receptor-2 |2 NLM | |
| 650 | 7 | |a EC 2.7.10.1 |2 NLM | |
| 650 | 7 | |a Protein Kinase Inhibitors |2 NLM | |
| 650 | 7 | |a Antineoplastic Agents |2 NLM | |
| 700 | 1 | |a Elkady, Hazem |e verfasserin |4 aut | |
| 700 | 1 | |a Taghour, Mohammed S |e verfasserin |4 aut | |
| 700 | 1 | |a Elwan, Alaa |e verfasserin |4 aut | |
| 700 | 1 | |a Dahab, Mohammed A |e verfasserin |4 aut | |
| 700 | 1 | |a Elkady, Mohamed A |e verfasserin |4 aut | |
| 700 | 1 | |a Elsakka, Elsayed Ge |e verfasserin |4 aut | |
| 700 | 1 | |a Elkaeed, Eslam B |e verfasserin |4 aut | |
| 700 | 1 | |a Alsfouk, Bshra A |e verfasserin |4 aut | |
| 700 | 1 | |a Ibrahim, Ibrahim M |e verfasserin |4 aut | |
| 700 | 1 | |a Eissa, Ibrahim H |e verfasserin |4 aut | |
| 700 | 1 | |a Metwaly, Ahmed M |e verfasserin |4 aut | |
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