Virtual Screening of Flavonoids against Plasmodium vivax Duffy Binding Protein Utilizing Molecular Docking and Molecular Dynamic Simulation


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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.

Methods: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.

Об авторах

Muhammad Yasir

Department of Pharmacology, Kangwon National University School of Medicine

Email: info@benthamscience.net

Jinyoung Park

Department of Pharmacology, Kangwon National University School of Medicine

Email: info@benthamscience.net

Eun-Taek Han

Department of Medical Environmental Biology and Tropical Medicine, Kangwon National University School of Medicine

Email: info@benthamscience.net

Won Park

Department of Physiology, Kangwon National University School of Medicine

Email: info@benthamscience.net

Jin-Hee Han

Department of Medical Environmental Biology and Tropical Medicine, Kangwon National University School of Medicine

Email: info@benthamscience.net

Yong-Soo Kwon

College of Pharmacy, Kangwon National University School of Medicine

Email: info@benthamscience.net

Hee-Jae Lee

Department of Pharmacology, Kangwon National University School of Medicine

Email: info@benthamscience.net

Wanjoo Chun

Department of Pharmacology, Kangwon National University School of Medicine

Автор, ответственный за переписку.
Email: info@benthamscience.net

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