In silico analysis of plasmodium falciparum CDPK5 protein through molecular modeling, docking and dynamics

F ULLERENE (C 60) as well as fullerene based systems show unique properties dedicating them for many applications. Accordingly, the present work carried out to study the molecular electrostatic potential ESP of C 60. C 60 and their decorated ZnO and OZn interacted with halides as XOZn where X is the halides F; Cl and Br respectively. The studied structures calculated at density functional theory level at B3LYP/6-31g*. Electrostatic potential ESP is a perfect indication and identification for possible sites representing the electrophilic and/or nucleophilic attack. Throughout the ESP, it is easy to map then drive the ability of the studied fullerene for reactivity through the interaction with its surrounding structures by forming bonding and/or forming surface. The ESP in this work is utilized as a test for reactivity. The mapped contours of the studied C 60 and its decorated structures show that, the distribution of charges and the electrostatic contour affected by decoration, which dedicated the decorated C 60 for several applications.

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“…Furthermore, the present work confirms the importance of computational methods in studying molecular systems [34,35].…”

Section: Mapping the Molecular Electrostatic Potential Of Fullerenesupporting

confidence: 83%

Mapping the molecular electrostatic potential of fullerene

et al. 2019

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“…The role of CpCDPK5 in C. parvum appears to be similar to the function of TgCDPK5 and PfCDPK5, which are orthologs of CpCDPK5. PfCDPK5 was reported to regulate P. falciparum egress from erythrocytes and play an essential role during the blood stage of malaria replication (Dvorin et al, 2010;Lasonder et al, 2015;Rout and Mahapatra, 2019;Ghartey-Kwansah et al, 2020). It is localized within micronemes and is required for their discharge (Absalon et al, 2018).…”

Section: Discussionmentioning

confidence: 99%

Characterization of Three Calcium-Dependent Protein Kinases of Cryptosporidium parvum

et al. 2021

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In Cryptosporidium spp., calcium-dependent protein kinases (CDPKs) are considered promising targets for the development of pharmaceutical interventions. Whole-genome sequencing has revealed the presence of 11 CDPKs in Cryptosporidium parvum (CpCDPKs). In this study, we expressed recombinant CpCDPK4, CpCDPK5, and CpCDPK6 in Escherichia coli. The biological characteristics and functions of these CpCDPKs were examined by using quantitative reverse transcription PCR (qRT-PCR), immunofluorescence microscopy, and an in vitro neutralization assay. The expression of the CpCDPK4 gene peaked at 12 h post-infection, the CpCDPK5 gene peaked at 12 and 48 h, and the CpCDPK6 gene peaked at 2–6 h. CpCDPK4 protein was located in the anterior and mid-anterior regions of sporozoites, and CpCDPK5 protein was located over the entire sporozoites, while CpCDPK6 protein was expressed in a spotty pattern. Immune sera of CpCDPK4 and CpCDPK6 exhibited significant inhibitory effects on host cell invasion, while the immune sera of CpCDPK5 had no effects. These differences in protein localization, gene expressions, and neutralizing capacities indicated that the CpCDPK proteins may have different roles during the lifecycle of Cryptosporidium spp.

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Section: Targeting Cdpks Of Malaria Parasite For Drug Development and Functional Characterizationmentioning

confidence: 99%

“…Rout et al, screened the Malaria Box compounds to find potential inhibitors against CDPK5 [99] . This study led to the identification of MMV687246 that potentially inhibits the kinase activity of recombinant PfCDPK5 [99] . The effect of this compound on the malaria parasite and its specificity for CDPK5 need to be investigated further.…”

Section: Targeting Cdpks Of Malaria Parasite For Drug Development and Functional Characterizationmentioning

confidence: 99%

CDPKs: The critical decoders of calcium signal at various stages of malaria parasite development

Sharma

Choudhury

Roy

et al. 2021

Computational and Structural Biotechnology Journal

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In silico analysis of plasmodium falciparum CDPK5 protein through molecular modeling, docking and dynamics

Cited by 19 publications

References 110 publications

Mapping the molecular electrostatic potential of fullerene

Mapping the molecular electrostatic potential of fullerene

Characterization of Three Calcium-Dependent Protein Kinases of Cryptosporidium parvum

CDPKs: The critical decoders of calcium signal at various stages of malaria parasite development

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