Virtual screening of flavonoids against Plasmodium vivax Duffy binding protein utilizing molecular docking and molecular dynamic simulation
Copyright© Bentham Science Publishers; For any queries, please email at epubbenthamscience.net..
BACKGROUND: Plasmodium vivax (P. vivax) is one of the highly prevalent human malaria parasites. Due to the presence of extravascular reservoirs, P. vivax is extremely challenging to manage and eradicate. Traditionally, flavonoids have been widely used to combat various diseases. Recently, biflavonoids were discovered to be effective against Plasmodium falciparum.
METHOD: In this study, in silico approaches were utilized to inhibit Duffy binding protein (DBP), responsible for Plasmodium invasion into red blood cells (RBC). The interaction of flavonoid molecules with the Duffy antigen receptor for chemokines (DARC) binding site of DBP was investigated using a molecular docking approach. Furthermore, molecular dynamic simulation studies were carried out to study the stability of top-docked complexes.
RESULTS: The results showed the effectiveness of flavonoids, such as daidzein, genistein, kaempferol, and quercetin, in the DBP binding site. These flavonoids were found to bind in the active region of DBP. Furthermore, the stability of these four ligands was maintained throughout the 50 ns simulation, maintaining stable hydrogen bond formation with the active site residues of DBP.
CONCLUSION: The present study suggests that flavonoids might be good candidates and novel agents against DBP-mediated RBC invasion of P. vivax and can be further analyzed in in vitro studies.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2023 |
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| Erschienen: |
2023 |
| Enthalten in: |
Zur Gesamtaufnahme - year:2023 |
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| Enthalten in: |
Current computer-aided drug design - (2023) vom: 26. Juni |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Yasir, Muhammad [VerfasserIn] |
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| Links: |
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| Themen: |
Anti-malarial drug |
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| Anmerkungen: |
Date Revised 27.06.2023 published: Print-Electronic Citation Status Publisher |
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| doi: |
10.2174/1573409919666230626140339 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM358671388 |
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| 245 | 1 | 0 | |a Virtual screening of flavonoids against Plasmodium vivax Duffy binding protein utilizing molecular docking and molecular dynamic simulation |
| 264 | 1 | |c 2023 | |
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| 500 | |a Date Revised 27.06.2023 | ||
| 500 | |a published: Print-Electronic | ||
| 500 | |a Citation Status Publisher | ||
| 520 | |a Copyright© Bentham Science Publishers; For any queries, please email at epubbenthamscience.net. | ||
| 520 | |a BACKGROUND: Plasmodium vivax (P. vivax) is one of the highly prevalent human malaria parasites. Due to the presence of extravascular reservoirs, P. vivax is extremely challenging to manage and eradicate. Traditionally, flavonoids have been widely used to combat various diseases. Recently, biflavonoids were discovered to be effective against Plasmodium falciparum | ||
| 520 | |a METHOD: In this study, in silico approaches were utilized to inhibit Duffy binding protein (DBP), responsible for Plasmodium invasion into red blood cells (RBC). The interaction of flavonoid molecules with the Duffy antigen receptor for chemokines (DARC) binding site of DBP was investigated using a molecular docking approach. Furthermore, molecular dynamic simulation studies were carried out to study the stability of top-docked complexes | ||
| 520 | |a RESULTS: The results showed the effectiveness of flavonoids, such as daidzein, genistein, kaempferol, and quercetin, in the DBP binding site. These flavonoids were found to bind in the active region of DBP. Furthermore, the stability of these four ligands was maintained throughout the 50 ns simulation, maintaining stable hydrogen bond formation with the active site residues of DBP | ||
| 520 | |a CONCLUSION: The present study suggests that flavonoids might be good candidates and novel agents against DBP-mediated RBC invasion of P. vivax and can be further analyzed in in vitro studies | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Anti-malarial drug | |
| 650 | 4 | |a Flavonoids | |
| 650 | 4 | |a Molecular docking | |
| 650 | 4 | |a Plasmodium vivax | |
| 650 | 4 | |a hydrogen bond | |
| 650 | 4 | |a molecular dynamic simulation. | |
| 700 | 1 | |a Park, Jinyoung |e verfasserin |4 aut | |
| 700 | 1 | |a Han, Eun-Taek |e verfasserin |4 aut | |
| 700 | 1 | |a Park, Won Sun |e verfasserin |4 aut | |
| 700 | 1 | |a Han, Jin-Hee |e verfasserin |4 aut | |
| 700 | 1 | |a Kwon, Yong-Soo |e verfasserin |4 aut | |
| 700 | 1 | |a Lee, Hee-Jae |e verfasserin |4 aut | |
| 700 | 1 | |a Chun, Wanjoo |e verfasserin |4 aut | |
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