A PHP Error was encountered

Severity: Warning

Message: fopen(/var/lib/php/sessions/ci_session6hn3ccksk48h31bmvar1ok4p9v5vgtu6): Failed to open stream: No space left on device

Filename: drivers/Session_files_driver.php

Line Number: 177

Backtrace:

File: /var/www/html/index.php
Line: 316
Function: require_once

A PHP Error was encountered

Severity: Warning

Message: session_start(): Failed to read session data: user (path: /var/lib/php/sessions)

Filename: Session/Session.php

Line Number: 137

Backtrace:

File: /var/www/html/index.php
Line: 316
Function: require_once

A PHP Error was encountered

Severity: Warning

Message: file_get_contents(https://...@gmail.com&api_key=61f08fa0b96a73de8c900d749fcb997acc09): Failed to open stream: HTTP request failed! HTTP/1.1 429 Too Many Requests

Filename: helpers/my_audit_helper.php

Line Number: 143

Backtrace:

File: /var/www/html/application/helpers/my_audit_helper.php
Line: 143
Function: file_get_contents

File: /var/www/html/application/helpers/my_audit_helper.php
Line: 209
Function: simplexml_load_file_from_url

File: /var/www/html/application/helpers/my_audit_helper.php
Line: 3098
Function: getPubMedXML

File: /var/www/html/application/controllers/Detail.php
Line: 574
Function: pubMedSearch_Global

File: /var/www/html/application/controllers/Detail.php
Line: 488
Function: pubMedGetRelatedKeyword

File: /var/www/html/index.php
Line: 316
Function: require_once

A PHP Error was encountered

Severity: Warning

Message: Attempt to read property "Count" on bool

Filename: helpers/my_audit_helper.php

Line Number: 3100

Backtrace:

File: /var/www/html/application/helpers/my_audit_helper.php
Line: 3100
Function: _error_handler

File: /var/www/html/application/controllers/Detail.php
Line: 574
Function: pubMedSearch_Global

File: /var/www/html/application/controllers/Detail.php
Line: 488
Function: pubMedGetRelatedKeyword

File: /var/www/html/index.php
Line: 316
Function: require_once

Investigation of Structural and Spectral Peculiarities of sp. Indicator Pigment Bostrycoidin. | LitMetric

AI Article Synopsis

  • Bostrycoidin, a pigment from fungi, has pharmacological significance and indicates Fusarium infections in crops and soils.
  • Researchers used density functional theory (DFT) to investigate the molecular structure and properties of bostrycoidin, analyzing its most stable geometry and energy levels of various conformers.
  • The study successfully modeled the vibrational and electronic absorption spectra, with the calculated longest-wavelength transition aligning well with experimental results at approximately 498 nm.

Article Abstract

Bostrycoidin is one of the pigments produced by the genus of fungi. On the one hand, it has significant pharmacological importance, while on the other hand, it serves as a presence marker of Fusarium infection in useful grain crops, fruits, and soils. In this regard, the structural and optical properties of the bostrycoidin molecule were studied in the framework of density functional theory (DFT). The most stable geometry as well as higher-energy conformers and tautomers were investigated. The lowest-energy tautomer was found to be about 3 kcal/mol higher in energy than the most stable structure, resulting in relatively low population of this state. The obtained conformational rotamers associated with the rotation of the OMe group possess similar energy. The vibrational spectrum was modeled for the most stable conformer, and the most active peaks in the IR absorbance spectrum were assigned. Moreover, the electronic absorption spectrum was simulated within the time-dependent DFT approach. The obtained theoretical spectrum is in good agreement with the experimental data and the theoretically calculated longest-wavelength transition (HOMO-LUMO) was about 498 nm.

Download full-text PDF

Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11478326PMC
http://dx.doi.org/10.3390/molecules29194765DOI Listing

Publication Analysis

Top Keywords

investigation structural
4
structural spectral
4
spectral peculiarities
4
peculiarities indicator
4
indicator pigment
4
pigment bostrycoidin
4
bostrycoidin bostrycoidin
4
bostrycoidin pigments
4
pigments produced
4
produced genus
4

Similar Publications

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!