Inhibition analysis of aflatoxin by in silico targeting the thioesterase domain of polyketide synthase enzyme in Aspergillus ssp

2020 ◽  
pp. 1-13
Author(s):  
Mai M. Labib ◽  
M. K. Amin ◽  
A. M. Alzohairy ◽  
M. M. A. Elashtokhy ◽  
O. Samir ◽  
...  
Keyword(s):  
In Silico ◽  
Polyketide Synthase ◽  
Inhibition Analysis

scholarly journals In silico Targeting, inhibition and analysis of polyketide synthase enzyme in Aspergillus ssp

2020 ◽  
Vol 27 (12) ◽  
pp. 3187-3198
Author(s):  
Mai M. Labib ◽  
M.K. Amin ◽  
A.M. Alzohairy ◽  
M.M.A. Elashtokhy ◽  
O. Samir ◽  
...  
Keyword(s):  
In Silico ◽  
Polyketide Synthase

scholarly journals Identifying amine fragments as potential inhibitors of acetylcholinesterase and butyrylcholinesterase through in silico analysis and validation through in vitro enzyme inhibition analysis

2021 ◽  
Vol 17 (S9) ◽  
Author(s):  
Saravanan Kandasamy ◽  
Chitra Loganathan ◽  
Penislusshiyan Sakayanathan ◽  
Karthikeyan Subramani ◽  
Dinesh Kumar Marimuthu ◽  
...  
Keyword(s):  
Enzyme Inhibition ◽  
In Silico ◽  
In Silico Analysis ◽  
Potential Inhibitors ◽  
Silico Analysis ◽  
Inhibition Analysis

scholarly journals In Silico Identification of Type III PKS Chalcone and Stilbene Synthase Homologs in Marine Photosynthetic Organisms

Biology ◽  
2020 ◽  
Vol 9 (5) ◽  
pp. 110 ◽  
Author(s):  
Daniele De Luca ◽  
Chiara Lauritano
Keyword(s):  
In Silico ◽  
Polyketide Synthase ◽  
Bioactive Compound ◽  
Stilbene Synthase ◽  
Biological Properties ◽  
Sequencing Project ◽  
Type Iii ◽  
Photosynthetic Organisms ◽  
Coa Ligase ◽  
First Time

Marine microalgae are photosynthetic microorganisms at the base of the marine food webs. They are characterized by huge taxonomic and metabolic diversity and several species have been shown to have bioactivities useful for the treatment of human pathologies. However, the compounds and the metabolic pathways responsible for bioactive compound synthesis are often still unknown. In this study, we aimed at analysing the microalgal transcriptomes available in the Marine Microbial Eukaryotic Transcriptome Sequencing Project (MMETSP) database for an in silico search of polyketide synthase type III homologs and, in particular, chalcone synthase (CHS) and stilbene synthase (STS), which are often referred to as the CHS/STS family. These enzymes were selected because they are known to produce compounds with biological properties useful for human health, such as cancer chemopreventive, anti-inflammatory, antioxidant, anti-angiogenic, anti-viral and anti-diabetic. In addition, we also searched for 4-Coumarate: CoA ligase, an upstream enzyme in the synthesis of chalcones and stilbenes. This study reports for the first time the occurrence of these enzymes in specific microalgal taxa, confirming the importance for microalgae of these pathways and giving new insights into microalgal physiology and possible biotechnological applications for the production of bioactive compounds.

scholarly journals Mining for Nonribosomal Peptide Synthetase and Polyketide Synthase Genes Revealed a High Level of Diversity in the Sphagnum Bog Metagenome

2015 ◽  
Vol 81 (15) ◽  
pp. 5064-5072 ◽  
Author(s):  
Christina A. Müller ◽  
Lisa Oberauner-Wappis ◽  
Armin Peyman ◽  
Gregory C. A. Amos ◽  
Elizabeth M. H. Wellington ◽  
...  
Keyword(s):  
In Silico ◽  
Polyketide Synthase ◽  
Pcr Amplification ◽  
Secondary Compounds ◽  
Bioactive Metabolites ◽  
Natural Ecosystems ◽  
Bioactive Substances ◽  
Nonribosomal Peptide ◽  
Content Type ◽  
Promising Source

ABSTRACTSphagnumbog ecosystems are among the oldest vegetation forms harboring a specific microbial community and are known to produce an exceptionally wide variety of bioactive substances. Although theSphagnummetagenome shows a rich secondary metabolism, the genes have not yet been explored. To analyze nonribosomal peptide synthetases (NRPSs) and polyketide synthases (PKSs), the diversity of NRPS and PKS genes inSphagnum-associated metagenomes was investigated byin silicodata mining and sequence-based screening (PCR amplification of 9,500 fosmid clones). Thein silicoIllumina-based metagenomic approach resulted in the identification of 279 NRPSs and 346 PKSs, as well as 40 PKS-NRPS hybrid gene sequences. The occurrence of NRPS sequences was strongly dominated by the members of theProtebacteriaphylum, especially by species of theBurkholderiagenus, while PKS sequences were mainly affiliated withActinobacteria. Thirteen novel NRPS-related sequences were identified by PCR amplification screening, displaying amino acid identities of 48% to 91% to annotated sequences of members of the phylaProteobacteria,Actinobacteria, andCyanobacteria. Some of the identified metagenomic clones showed the closest similarity to peptide synthases fromBurkholderiaorLysobacter, which are emerging bacterial sources of as-yet-undescribed bioactive metabolites. This report highlights the role of the extreme natural ecosystems as a promising source for detection of secondary compounds and enzymes, serving as a source for biotechnological applications.

Macro-array and bioinformatic analyses reveal mycobacterial ‘core’ genes, variation in the ESAT-6 gene family and new phylogenetic markers for the Mycobacterium tuberculosis complex

Microbiology ◽  
2004 ◽  
Vol 150 (2) ◽  
pp. 483-496 ◽  
Author(s):  
Magali Marmiesse ◽  
Priscille Brodin ◽  
Carmen Buchrieser ◽  
Christina Gutierrez ◽  
Nathalie Simoes ◽  
...  
Keyword(s):  
Mycobacterium Tuberculosis ◽  
In Silico ◽  
Polyketide Synthase ◽  
Virulence Determinants ◽  
Human Pathogens ◽  
Genome Sequences ◽  
Gene Encoding ◽  
Small Proteins ◽  
Conserved Genes ◽  
Core Genes

To better understand the biology and the virulence determinants of the two major mycobacterial human pathogens Mycobacterium tuberculosis and Mycobacterium leprae, their genome sequences have been determined recently. In silico comparisons revealed that among the 1439 genes common to both M. tuberculosis and M. leprae, 219 genes code for proteins that show no similarity with proteins from other organisms. Therefore, the latter ‘core’ genes could be specific for mycobacteria or even for the intracellular mycobacterial pathogens. To obtain more information as to whether these genes really were mycobacteria-specific, they were included in a focused macro-array, which also contained genes from previously defined regions of difference (RD) known to be absent from Mycobacterium bovis BCG relative to M. tuberculosis. Hybridization of DNA from 40 strains of the M. tuberculosis complex and in silico comparison of these genes with the near-complete genome sequences from Mycobacterium avium, Mycobacterium marinum and Mycobacterium smegmatis were undertaken to answer this question. The results showed that among the 219 conserved genes, very few were not present in all the strains tested. Some of these missing genes code for proteins of the ESAT-6 family, a group of highly immunogenic small proteins whose presence and number is variable among the genomically highly conserved members of the M. tuberculosis complex. Indeed, the results suggest that, with few exceptions, the ‘core’ genes conserved among M. tuberculosis H37Rv and M. leprae are also highly conserved among other mycobacterial strains, which makes them interesting potential targets for developing new specific anti-mycobacterial drugs. In contrast, the genes from RD regions showed great variability among certain members of the M. tuberculosis complex, and some new specific deletions in Mycobacterium canettii, Mycobacterium microti and seal isolates were identified and further characterized during this study. Together with the distribution of a particular 6 or 7 bp micro-deletion in the gene encoding the polyketide synthase pks15/1, these results confirm and further extend the revised phylogenetic model for the M. tuberculosis complex recently presented.

scholarly journals In silico analysis to contemplate the chemistry behind gallic acid-mediated inhibition of Polyketide Synthase A from aflatoxin biosynthesis pathway of Aspergillus flavus

2021 ◽  
Author(s):  
Chhavi Thakur ◽  
Amanjot Singh Malhotra ◽  
Jata Shankar*
Keyword(s):  
Gallic Acid ◽  
Aspergillus Flavus ◽  
In Silico ◽  
Polyketide Synthase ◽  
Safety Concern ◽  
3D Structure ◽  
Hexanoic Acid ◽  
Binding Potential ◽  
Aflatoxin Biosynthesis ◽  
Carcinogenic Agent

Abstract Aspergillus flavus is known for producing the potent carcinogenic agent aflatoxin. Food contamination with aflatoxins is an important safety concern for agricultural yields. To identify and develop anti-aflatoxigenic agents, studies on phytochemicals as anti-aflatoxigenic agents have been documented including gallic acid. Thus, interaction studies using in-silico tools have been explored to understand the molecular mechanism behind inhibition of aflatoxin biosynthesis by studying the chemical interactions of gallic acid with polyketide synthase A (PksA) of A. flavus. The 3D structure of PksA consisting of seven domains was modeled using a Swiss-Model server followed by docking using Autodock tools-1.5.6 with substrate hexanoic acid and with that to gallic acid. The binding energy (electrostatic, inter-molecular or total internal energy) for gallic acid was lower (-6.09 to -4.79 kcal/mol) in comparison to hexanoic acid (-5.05 to -3.36 kcal/mol). During an interaction with the acyl transferase domain of PksA, both ligands showed H-bond formation at Glu36, Arg8, Thr11 positions. Ligplot analysis showed the formation of 7-H bonds in gallic acid and 3-H bonds in hexanoic acid. In addition, gallic acid showed stable binding with the active site of PksA indicated by steady root mean square deviation through molecular dynamic simulations. The chemistry between gallic acid and polyketide synthase A(PksA) exhibited that Gallic Acid possesses the highest level of binding potential (more number of hydrogen bonds) with PksA domain in comparison to hexanoic acid, a precursor for aflatoxin biosynthesis. Thus, we suggest enzymes from the aflatoxin biosynthetic pathway in aflatoxin-producing Aspergilli could be an important target for potential inhibitors.

A systematic review with in silico analysis on transcriptomic profile of gallbladder carcinoma

2020 ◽  
Vol 47 (6) ◽  
pp. 398-408
Author(s):  
Sonam Tulsyan ◽  
Showket Hussain ◽  
Balraj Mittal ◽  
Sundeep Singh Saluja ◽  
Pranay Tanwar ◽  
...  
Keyword(s):  
Systematic Review ◽  
Gallbladder Carcinoma ◽  
In Silico ◽  
In Silico Analysis ◽  
Transcriptomic Profile ◽  
Silico Analysis

Common and well-documented Allele List: unverzichtbares Hilfsmittel für die moderne HLA-Typisierung

2019 ◽  
Vol 9 (04) ◽  
pp. 241-245
Author(s):  
Nils Lachmann ◽  
Diana Stauch ◽  
Axel Pruß
Keyword(s):  
In Silico ◽  
Regionale Unterschiede

ZusammenfassungDie Typisierung der humanen Leukozytenantigene (HLA) vor Organ- und hämatopoetischer Stammzelltransplantation zur Beurteilung der Kompatibilität von Spender und Empfänger wird heutzutage in der Regel molekulargenetisch mittels Amplifikation, Hybridisierung oder Sequenzierung durchgeführt. Durch die exponentiell steigende Anzahl an neu entdeckten HLA-Allelen treten vermehrt Mehrdeutigkeiten, sogenannte Ambiguitäten, in der HLA-Typisierung auf, die aufgelöst werden müssen, um zu einem eindeutigen Ergebnis zu gelangen. Mithilfe kategorisierter Allelfrequenzen (häufig, gut dokumentiert und selten) in Form von CWD-Allellisten (CWD: common and well-documented) ist die In-silico-Auflösung von Ambiguitäten durch den Ausschluss seltener Allele als mögliches Ergebnis realisierbar. Ausgehend von einer amerikanischen CWD-Liste existieren derzeit auch eine europäische, deutsche und chinesische CWD-Liste, die jeweils regionale Unterschiede in den Allelfrequenzen erkennbar werden lassen. Durch die Anwendung von CWD-Allelfiltern in der klinischen HLA-Typisierung können Zeit, Kosten und Arbeitskraft eingespart werden.

Sign in / Sign up

Export Citation Format

Share Document