Molecular docking study of macrocycles as Fk506-binding protein inhibitors

MacDonald, Corey A.; Boyd, Russell J.

doi:10.1016/j.jmgm.2015.04.009

Cited by 13 publications

(11 citation statements)

References 27 publications

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“…The published in silico models were mostly applied for lead identification/optimization (13 articles) of the known Plasmodium targets (13 targets). Most articles are specific for P. falciparum targets (Campbell et al, 2014;Kumari et al, 2016;LaMonte et al, 2017;Lhouvum et al, 2013;MacDonald and Boyd, 2015;Raza et al, 2017;Ren et al, 2016;Sharma et al, 2016); 3 articles involved target for P. vivax (MacDonald et al, 2015;Rout et al, 2016;Bouillon et al, 2013) and 1 article involved target for liver stage of Plasmodium (Sullivan et al, 2015). Five articles were applied in silico modeling for target identification/validation (Lhouvum et al, 2013;Mehra et al, 2015;Paul et al, 2015;Rout et al, 2015;Pandey et al, 2014).…”

Section: Study Selectionmentioning

confidence: 99%

“…Five articles were applied in silico modeling for target identification/validation (Lhouvum et al, 2013;Mehra et al, 2015;Paul et al, 2015;Rout et al, 2015;Pandey et al, 2014). Both structure-based (Bouillon et al, 2013;LaMonte et al, 2017;MacDonald and Boyd, 2015;Raza et al, 2017;Ren et al, 2016;Rout and Mahapatra, 2016;Sullivan et al, 2015) and ligandbased (Villalobos et al, 2013;Kumari et al, 2016;Ren et al, 2016;Sharma et al, 2016) approaches were applied to obtain lead antimalarial candidates. Two articles also assessed ADMET properties (Ren et al, 2016;Rout and Mahapatra, 2016).…”

Section: Study Selectionmentioning

confidence: 99%

“…Lead identification/optimization involved identification of potent antimalarial candidate molecules which are inhibitors of known specific Plasmodium targets (13 targets) encoded by the malaria parasite genome. These included: inosine monophosphate dehydrogenase (IMPDH) (Raza et al, 2017), proteasome (LaMonte et al, 2017), lipid kinase PI(4)K (phosphatidylinositol-4-OH kinase) (Ren et al, 2016), heat shock regulated A (HrA or DegP) (Sharma et al, 2016), P. falciparum M18 (Kumari et al, 2016), P. falciparum aspartyl aminopeptidase (PfM18AAP) (Kumari et al, 2016), leucine amino peptidase (M17 LAP) (Rout and Mahapatra, 2016), P. falciparum glycogen synthase kinase-3 (PfGSK-3), P. falciparum CTP synthetase (PfCTPS), choline kinase (PfCK), and glutathione S-transferase (PfGST) (Verma et al, 2015), Plasmodium peptidyl-prolyl cis/trans isomerase (MacDonald and Boyd, 2015), Plasmodium phosphatases, cytochrome bc1 (Jimenez et al, 2013), and P. vivax subtilin-like serine protease (PvSUB1) (Bouillon et al, 2013). Application of the modeling for target identification/validation included Nmyristoyltransferase (NMT) (Paul et al, 2015), Plasmodium phosphatases (Campbell et al, 2014;Pandey et al, 2014), and PFI1625c metalloprotease (Lhouvum et al, 2013).…”

Section: Study Characteristicsmentioning

confidence: 99%

“…Fk506-binding proteins (FKBPs) are the largest and most varied of the PPIases. Through application of molecular docking, it was demonstrated that the substrates ILS-920 and WYE-592 bind less-favorably with human FKBP12 (hFKBP12) and P. falciparum FKBP35 (PfFKBP35) compared to a competing substrate rapamycin (MacDonald and Boyd, 2015).…”

Section: Lead Identification/optimizationmentioning

confidence: 99%

See 3 more Smart Citations

A systematic review: Application of in silico models for antimalarial drug discovery

Cheoymang¹,

Na‐Bangchang²

2018

Afr. J. Pharm. Pharmacol.

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Malaria remains the global public health problem due to the reemergence of drug resistance. There is an urgent need for development of new antimalarial candidates which are effective against resistant malaria parasite. This systematic review evaluates the published research studies that applied in silico modeling during the discovery process of antimalarial drugs. Literature searches were conducted using PubMed, EBSCO, EMBASE, and Web of Science to identify the relevant articles using the search terms "Malaria" "In silico model", "Computer-based drug design", "Antimalarial drug", and "Drug discovery". Only the articles published in English between 2008 and May 2015 were included in the analysis. A total of 17 relevant articles met the search criteria. Most articles are studies specific to Plasmodium falciparum targets; 3 and 1 articles, respectively involve target for P. vivax and liver stage of Plasmodium. Both structure-based and ligand-based approaches were applied to obtain lead antimalarial candidates. Two articles also assessed absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties. Confirmation of activity of the candidate leads by in vitro and/or in vivo assays were reported in some studies. Homology modelling, molecular docking, 2D-or 3D-QSAR and pharmacophore modeling are commonly applied methods. One study used de novo synthesis for lead identification and one study applied phylogenetic analysis for target identification/validation.

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Section: Study Selectionmentioning

confidence: 99%

Section: Study Selectionmentioning

confidence: 99%

Section: Study Characteristicsmentioning

confidence: 99%

Section: Lead Identification/optimizationmentioning

confidence: 99%

See 2 more Smart Citations

A systematic review: Application of in silico models for antimalarial drug discovery

Cheoymang¹,

Na‐Bangchang²

2018

Afr. J. Pharm. Pharmacol.

View full text Add to dashboard Cite

show abstract

“…[1][2][3][4] Plasmodium falciparum and Plasmodium vivax are by far the most common strains of malaria, with Plasmodium falciparum being the most virulent. [5][6][7][8][9][10] Female Anopheles mosquitoes transmit the parasite from host to host. This allows sporozoites to travel through the blood stream of the host to the liver, where it reproduces asexually and continues to infect red blood cells.…”

Section: Introductionmentioning

confidence: 99%

Computational insights into the suicide inhibition of Plasmodium falciparum Fk506-binding protein 35

MacDonald¹,

Boyd²

2015

Bioorganic & Medicinal Chemistry Letters

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Two Mn^II, Cu^II complexes derived from 3,5‐bis(1‐imidazoly) pyridine: Synthesis, DNA binding, Molecular docking and cytotoxicity studies

Zhu

Liu

et al. 2018

Applied Organom Chemis

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Two complexes [MnL 2 (H 2 O) 2 ]·2ClO 4 (complex 1) and [CuL(H 2 O) 3 ]·2NO 3 (complex 2) (where L = 3,5-bis(1-imidazoly) pyridine) were designed and synthesized. The structures of the complexes were characterized by X-ray crystallography, elemental analyses, and infrared spectrum. The interaction capacity of the complexes with calf thymus DNA has been investigated by UV and fluorescence spectroscopy. Gel electrophoresis assay demonstrated the ability of the complexes to cleave the pBR322 plasmid DNA. Efficient binding properties of DNA were established by UV-vis, fluorescence, and gel electrophoresis. The intrinsic binding constants (K b ) were calculated to be 0.1524, 0.1041 for complexes 1-2, respectively. The cytotoxic activity of the two complexes exhibited a higher cytotoxicity against HeLa cell lines and lower cytotoxicity toward the normal cell lines. Flow cytometry demonstrated the cancer cell inhibitory rate of two complexes. Furthermore, computer-aided molecular docking studies were performed to visualize the binding mode of the drug candidate at the molecular level. Interestingly, complex 1 exhibited a significant cancer cell inhibitory rate than cisplatin and other complexes.

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Molecular docking study of macrocycles as Fk506-binding protein inhibitors

Cited by 13 publications

References 27 publications

A systematic review: Application of in silico models for antimalarial drug discovery

A systematic review: Application of in silico models for antimalarial drug discovery

Computational insights into the suicide inhibition of Plasmodium falciparum Fk506-binding protein 35

Two Mn^II, Cu^II complexes derived from 3,5‐bis(1‐imidazoly) pyridine: Synthesis, DNA binding, Molecular docking and cytotoxicity studies

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Molecular docking study of macrocycles as Fk506-binding protein inhibitors

Cited by 13 publications

References 27 publications

A systematic review: Application of in silico models for antimalarial drug discovery

A systematic review: Application of in silico models for antimalarial drug discovery

Computational insights into the suicide inhibition of Plasmodium falciparum Fk506-binding protein 35

Two MnII, CuII complexes derived from 3,5‐bis(1‐imidazoly) pyridine: Synthesis, DNA binding, Molecular docking and cytotoxicity studies

Contact Info

Product

Resources

About

Two Mn^II, Cu^II complexes derived from 3,5‐bis(1‐imidazoly) pyridine: Synthesis, DNA binding, Molecular docking and cytotoxicity studies