Docking study on Mycobacterium tuberculosis receptors AccD5 and PKS18 with selected phytochemicals

Devi, C. Anchana

doi:10.9790/3008-0430104

Cited by 6 publications

(5 citation statements)

References 16 publications

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“…Phytol and gallic acid interact with many proteins and provide protection against various microbial infections. In literature, it is reported that phytol makes molecular docking by forming hydrogen bonds with glycine amino acids in the receptor to which Mycobacterium tuberculosis binds, and causes receptor inhibition 52 . Arsianti et al 53 reported that gallic acid derivatives interact strongly with malarial dihydrofolate reductase in molecular docking study and reported that gallic acid derivatives were protective against malaria caused by Plasmodium parasite .…”

Section: Resultsmentioning

confidence: 99%

Molecular docking assisted biological functions and phytochemical screening of Amaranthus lividus L. extract

Durhan

Yalçın

Çavuşoğlu

et al. 2022

Sci Rep

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In this study, the phytochemical content of Amaranthus lividus extract and its multi-biological activities were investigated. Total protein, phenol, flavonoid, saponin and condensed tannin contents were determined for phytochemical analysis. In addition, GC–MS and HPLC analyzes were carried out for the determination of the active components of the extract. In determining the multi-biological activities, radical scavenging, anti-mutagenic, anti-proliferative and anti-microbial activities of the extract were investigated. GC–MS analysis revealed that the leaf extract of A. lividus contains phytol and β-sitosterol as major compounds and the presence of gallic acid, caffeic acid, quercetin, vanillin and kaemferol compounds were determined with HPLC analysis. The radical scavenging effect of A. lividus extract was determined as 75.6% against 2,2-diphenyl-1-picrylhydrazyl and 85.2% against superoxide. In anti-bacterial studies, it was determined that A.lividus extract formed different inhibition zones against all tested bacteria. The highest inhibition zone was 14.3 ± 0.7 mm against Bacillus subtilis. In addition, the anti-microbial activity of the extract was demonstrated by molecular docking studies of the binding of gallic acid and phytol to aquaporin and arginase enzyme of bacteria, and the mechanism of anti-microbial activity was explained. A. lividus extract, which provided a 68.59–33.13% reduction in the formation of chromosomal aberrations such as unequal distribution of chromatin, micronucleus formation, fragment, sticky chromosome, bridge and vagrant chromosome, exhibited a strong anti-mutagenic effect. A. lividus extract has a reducing effect on the number of dividing cells and exhibits an anti-proliferative effect of 25.7% compared to the control group. The antiproliferative mechanism of action was investigated by molecular docking and it was determined that the gallic acid and phytol in the extract decreased proliferation by interacting with telomerase. As a result, A.lividus extract consumed as food is a potential natural anti-microbial, anti-oxidant, anti-mutagenic and anti-proliferative source with its rich phytochemical content.

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Section: Resultsmentioning

confidence: 99%

Molecular docking assisted biological functions and phytochemical screening of Amaranthus lividus L. extract

Durhan

Yalçın

Çavuşoğlu

et al. 2022

Sci Rep

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“…Also figures (6) and (7) results also clarified that percent abnormal sperms was not affected after 7 days but there was decrease in the head sperm abnormalities after 21 days of treatments this may be attributed to that In the mouse, the spermatogenic cycle length is 8.6 days(29), which means that the effect of the treatment on sperms will not be obvious after 7 days or even 14 days of the treatment, but may be noticeable after 21 days of the treatment.…”

Section: Discussionmentioning

confidence: 99%

“…Bauhinia variegata is a species of flowering plant in the family Caesalpiniaseae, (6). The leaves of different Bauhinia species are used in antidiabetic treatments by many populations of the world.…”

Section: Introductionmentioning

confidence: 99%

The hypoglycemic effect of plant derived insulin like protein in comparison to the hypoglycemic effect of the human soluble insulin in diabetic mice

R.J¹,

N.A²,

Ahmed³

2014

IOSRJPBS

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“…Molecular docking algorithms fit molecules together in complementary fashions. This technique has attracted increasing attention from many researchers as a way to predict the geometries of complex biomolecules and their affinities [27][28][29]. XScore is a score function used to compute energy interaction between protein-ligand complexes and may be used to rescore and/or confirm binding affinities obtained in virtual screening procedures [30].…”

Section: Introductionmentioning

confidence: 99%

Computational Approach to the Discovery of Phytochemical Molecules with Therapeutic Potential Targets to the PKCZ protein

Freitas

Elias

Pinto

et al. 2018

LDDD

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Background: Head and neck squamous cell carcinoma (HNSCC) is one of the most common malignancies in humans and the average 5-year survival rate is one of the lowest among aggressive cancers. Protein kinase C zeta (PKCZ) is highly expressed in head and neck tumors, and the inhibition of PKCZ reduces MAPK activation in five of seven head and neck tumors cell lines. Considering the worldwide HNSCC problems, there is an urgent need to develop new drugs to treat this disease, that present low toxicity, effective results and that are relatively inexpensive. Method: A unified approach involving homology modeling, docking and molecular dynamics simulations studies on PKCZ are presented. The in silico study on this enzyme was undertaken using 10 compounds from latex of Euphorbia tirucalli L. (aveloz). Results: The binding free energies highlight that the main contribution in energetic terms for the compounds-PKCZ interactions is based on van der Waals. The per-residue decomposition free energy from the PKCZ revealed that the compounds binding were favorably stabilized by residues Glu300, Ileu383 and Asp394. Based on the docking, Xscore and molecular dynamics results, euphol, ß-sitosterol and taraxasterol were confirmed as the promising lead compounds. Conclusion: The present study should therefore play a guiding role in the experimental design and development of euphol, ß-sitosterol and taraxasterol as anticancer agents in head and neck tumors. They are potential lead compounds, better than other ligands based on the best values of docking and MM-PBSA energy.

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Docking study on Mycobacterium tuberculosis receptors AccD5 and PKS18 with selected phytochemicals

Cited by 6 publications

References 16 publications

Molecular docking assisted biological functions and phytochemical screening of Amaranthus lividus L. extract

Molecular docking assisted biological functions and phytochemical screening of Amaranthus lividus L. extract

The hypoglycemic effect of plant derived insulin like protein in comparison to the hypoglycemic effect of the human soluble insulin in diabetic mice

Computational Approach to the Discovery of Phytochemical Molecules with Therapeutic Potential Targets to the PKCZ protein

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