Natural products for treatment of Plasmodium falciparum malaria: An integrated computational approach

Muhseen, Ziyad Tariq; Hameed, Alaa R.; Al-Bhadly, Ola; Ahmad, Sajjad; Li, Guanglin

doi:10.1016/j.compbiomed.2021.104415

Cited by 8 publications

(3 citation statements)

References 58 publications

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“…MD simulations (50 ns) were executed to evaluate the binding and stability attributes of ABA-PYL2/PYL3 and SLG1-PYL2/PYL3 complexes [25]. First, the root mean square deviation (RMSD) of the backbone Cα atoms of the complex was used to check the conformational stability of the ligand-protein complexes.…”

Section: Molecular Dynamics Simulations Of Slg1 Recognition By Aba Re...mentioning

confidence: 99%

“…The above molecular docking results of ABA-or SLG1-PYLs complexes were saved in .pdb file format, respectively. The molecular dynamics (MD) simulations (50 ns) of all the complexes were done to access their stability and dynamics using GROMACS (GROningen Machine for Chemical Simulations, version 2021.2) [25,38]. The CHARMM36 force field was used to obtain the topology characteristics of PYLs.…”

Section: Agonist/receptor-mediated Phosphatase Inhibition Assaysmentioning

confidence: 99%

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A Potential ABA Analog to Increase Drought Tolerance in Arabidopsis thaliana

Liu

Liang

Gong

et al. 2023

IJMS

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Abscisic acid (ABA) plays an important role in the response of plants to drought stress. However, the chemical structure of ABA is unstable, which severely limits its application in agricultural production. Here, we report the identification of a small molecule compound of tetrazolium as an ABA analog (named SLG1) through virtual screening. SLG1 inhibits the seedling growth and promotes drought resistance of Arabidopsis thaliana with higher stability. Yeast two-hybrid and PP2C inhibition assays show that SLG1 acts as a potent activator of multiple ABA receptors in A. thaliana. Results of molecular docking and molecular dynamics show that SLG1 mainly binds to PYL2 and PYL3 through its tetrazolium group and the combination is stable. Together, these results demonstrate that SLG1, as an ABA analogue, protects A. thaliana from drought stress. Moreover, the newly identified tetrazolium group of SLG1 that binds to ABA receptors can be used as a new option for structural modification of ABA analogs.

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Section: Molecular Dynamics Simulations Of Slg1 Recognition By Aba Re...mentioning

confidence: 99%

Section: Agonist/receptor-mediated Phosphatase Inhibition Assaysmentioning

confidence: 99%

A Potential ABA Analog to Increase Drought Tolerance in Arabidopsis thaliana

Liu

Liang

Gong

et al. 2023

IJMS

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“…Malaria is a severe illness that poses a threat to human life and is caused by the Plasmodium parasite. Transmission of the disease occurs through the bite of female Anopheles mosquitoes [1]. The Plasmodium parasite represents a significant public health concern in sub-Saharan Africa, leading to nearly 1 million deaths annually.…”

Section: Introductionmentioning

confidence: 99%

A validated HPTLC quantification of artemisinin from different extracts of Artemisia annua L. and its inhibitory activity against serine hydroxyl methyltransferase (SHMT)

Muhammad,

Pandey

2024

J App Biol Biotech

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The present study aimed to analyze the artemisinin content in various extracts of Artemisia annua L. using a validated HPTLC densitometry method and evaluate the inhibitory activity of artemisinin against serine hydroxyl methyltransferase (SHMT) of Plasmodium falciparum using in silico approach. High performance thin layer chromatography revealed that the petroleum ether extract of A. annua had the highest artemisinin content (0.71% ± 0.02 w/w), methanol extract (0.25% ± 0.02 w/w), chloroform extract (0.14% ± 0.01 w/w), and water extract (0.06% ± 0.01 w/w). Densitometry result indicated a well-defined and symmetrical peak in the petroleum ether extract, indicating excellent separation of high-purity artemisinin. In silico study of artemisinin with SHMT enzyme portrayed an excellent binding affinity (–9.1 kcal/mol) and convenient interactions compared with control. Moreover, both artemisinin and control compound showed good absorption, distribution, metabolism, excretion and toxicity properties. In conclusion, the study suggested that the petroleum ether extract of A. annua is the most suitable and efficient solvent for extracting high-quantity artemisinin. The findings of the molecular docking analysis further supported the potential inhibitory activity of artemisinin against the SHTM of P. falciparum. This research contributes to the understanding of artemisinin’s antimalarial properties and optimized method of its production efficiently.

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HPTLC quantification of quercetin from leaf extracts of C. occidentalis L. and its inhibitory activity against protease enzyme of P. falciparum

Muhammad,

Pandey

2024

Vegetos

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Natural products for treatment of Plasmodium falciparum malaria: An integrated computational approach

Cited by 8 publications

References 58 publications

A Potential ABA Analog to Increase Drought Tolerance in Arabidopsis thaliana

A Potential ABA Analog to Increase Drought Tolerance in Arabidopsis thaliana

A validated HPTLC quantification of artemisinin from different extracts of Artemisia annua L. and its inhibitory activity against serine hydroxyl methyltransferase (SHMT)

HPTLC quantification of quercetin from leaf extracts of C. occidentalis L. and its inhibitory activity against protease enzyme of P. falciparum

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