Computational studies on potential small molecule inhibitors of
            <i>Leishmania</i>
            pteridine reductase 1

Boakye, Aaron; Gasu, Edward Ntim; Mensah, Jehoshaphat Oppong; Borquaye, Lawrence Sheringham

doi:10.1080/07391102.2023.2166119

Cited by 9 publications

(4 citation statements)

References 37 publications

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“…These interactions occur with specific residues in PTR1 that play an important role in its catalytic activity. Moreover, remarkable stability in the complexes formed between these compounds and PTR1 has been observed during computational simulations [60].…”

Section: Review Of Recent Studies Using Molecular Docking and Molecul...mentioning

confidence: 88%

Molecular Docking and Molecular Dynamics Simulations in Related to Leishmania donovani: An Update and Literature Review

Challapa-Mamani,

Tomás-Alvarado,

Espinoza-Baigorria

et al. 2023

TropicalMed

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Leishmaniasis, a disease caused by Leishmania parasites and transmitted via sandflies, presents in two main forms: cutaneous and visceral, the latter being more severe. With 0.7 to 1 million new cases each year, primarily in Brazil, diagnosing remains challenging due to diverse disease manifestations. Traditionally, the identification of Leishmania species is inferred from clinical and epidemiological data. Advances in disease management depend on technological progress and the improvement of parasite identification programs. Current treatments, despite the high incidence, show limited efficacy due to factors like cost, toxicity, and lengthy regimens causing poor adherence and resistance development. Diagnostic techniques have improved but a significant gap remains between scientific progress and application in endemic areas. Complete genomic sequence knowledge of Leishmania allows for the identification of therapeutic targets. With the aid of computational tools, testing, searching, and detecting affinity in molecular docking are optimized, and strategies that assess advantages among different options are developed. The review focuses on the use of molecular docking and molecular dynamics (MD) simulation for drug development. It also discusses the limitations and advancements of current treatments, emphasizing the importance of new techniques in improving disease management.

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Section: Review Of Recent Studies Using Molecular Docking and Molecul...mentioning

confidence: 88%

Molecular Docking and Molecular Dynamics Simulations in Related to Leishmania donovani: An Update and Literature Review

Challapa-Mamani,

Tomás-Alvarado,

Espinoza-Baigorria

et al. 2023

TropicalMed

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show abstract

“…In this structure, each monomer of PTR1 accommodates the binding of 2,4,6-Triaminoquinazoline (TAQ), an analogue of methotrexate (MTX), within its active site. Therefore, this study necessitated only one chain, leading to the removal of the remaining two chains for expediency [ 30 ]. We analyzed the three-dimensional structure of PTR1, which was computationally and empirically predicted, in order to find solvent-exposed loops, flexible areas, and structurally conserved domains.…”

Section: Methodsmentioning

confidence: 99%

Computational investigation of turmeric phytochemicals targeting PTR1 enzyme of Leishmania species

Ullah,

Wu,

Malak

et al. 2024

Heliyon

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“…The energy and pressure of the simulations were checked. The root mean square deviations (RMSD), root mean square fluctuations (RMSF) and radius of gyration (Rgyr) were computed using standard GROMACS commands [ 27 , 28 ], and a Ramachandran plot showing Φ and Ψ angles for all residues and snapshots for the peptides were generated. The solvent-accessible surface area (SASA) was calculated by first defining the radius of a probe sphere, which is usually the van der Waals (vdW) radius of water which is rolled along the surface of the selected groups.…”

Section: Methodsmentioning

confidence: 99%

De novo peptides as potential antimicrobial agents

Amarh,

Laryea,

Borquaye

2023

Heliyon

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Computational studies on potential small molecule inhibitors of Leishmania pteridine reductase 1

Cited by 9 publications

References 37 publications

Molecular Docking and Molecular Dynamics Simulations in Related to Leishmania donovani: An Update and Literature Review

Molecular Docking and Molecular Dynamics Simulations in Related to Leishmania donovani: An Update and Literature Review

Computational investigation of turmeric phytochemicals targeting PTR1 enzyme of Leishmania species

De novo peptides as potential antimicrobial agents

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