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: 994
Function: getPubMedXML
File: /var/www/html/application/helpers/my_audit_helper.php
Line: 3134
Function: GetPubMedArticleOutput_2016
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
In the title compound, CHNO, the torsion angle associated with the phenyl benzoate group is -173.7 (2)° and that for the benz-yloxy group is -174.8 (2)° establishing an -type conformation. The dihedral angles between the ten-membered cyanona-phthalene ring and the aromatic ring of the phenyl benzoate and the benz-yloxy fragments are 40.70 (10) and 87.51 (11)°, respectively, whereas the dihedral angle between the aromatic phenyl benzoate and the benz-yloxy fragments is 72.30 (13)°. In the crystal, the mol-ecules are linked by weak C-H⋯O inter-actions forming (4) chains propagating parallel to [010]. The packing is consolidated by three C-H⋯π inter-actions and two π-π stacking inter-actions between the aromatic rings of naphthalene and phenyl benzoate with centroid-to-centroid distances of 3.9698 (15) and 3.8568 (15) Å, respectively. Inter-molecular inter-actions were qu-anti-fied using Hirshfeld surface analysis. The mol-ecular structure was further optimized by density functional theory (DFT) at the B3LYP/6-311+ G(d,p) level, revealing that the energy gap between HOMO and LUMO is 3.17 eV. Mol-ecular docking studies were carried out for the title compound as a ligand and SARS-Covid-2(PDB ID:7QF0) protein as a receptor giving a binding affinity of -9.5 kcal mol.
Download full-text PDF |
Source |
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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660483 | PMC |
http://dx.doi.org/10.1107/S2056989024009964 | DOI Listing |
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