Matches in SemOpenAlex for { <https://semopenalex.org/work/W2912442830> ?p ?o ?g. }
Showing items 1 to 83 of
83
with 100 items per page.
- W2912442830 endingPage "698" @default.
- W2912442830 startingPage "695" @default.
- W2912442830 abstract "The title compound was computed by means of DFT chemical quantum calculations to obtain optimized molecular geometry, harmonic vibrational frequencies and atomic charges. Vibrational bands to the various structural groups and their importance were predicted by analyzing the vibrational spectra. The data showed that B3LYP method provide satisfactory data for assigning vibrational frequencies and structural properties.The HOMO and LUMO energies calculated permit the determination of atomic and molecular parameters and they also represented the transfer of charge in the molecule. Mulliken atomic charge analysis was also done. A comprehensive molecular picture of 2-[2-(4-chlorophenylaminothiazol-5-yl]benzothiazole and its interactions were got from NBO investigations. The molecular docking study indicates that benzothiazole derivative may possess inhibitory activity against BCL2 pancreatic cancer cell lines." @default.
- W2912442830 created "2019-02-21" @default.
- W2912442830 creator A5002557542 @default.
- W2912442830 creator A5069250535 @default.
- W2912442830 date "2019-01-01" @default.
- W2912442830 modified "2023-10-16" @default.
- W2912442830 title "DFT and Molecular Docking Study of 2-[2-(4-Chlorophenylaminothiazol-5-yl]benzothiazole" @default.
- W2912442830 cites W1965169807 @default.
- W2912442830 cites W1966309313 @default.
- W2912442830 cites W1974404020 @default.
- W2912442830 cites W1977967213 @default.
- W2912442830 cites W2002999690 @default.
- W2912442830 cites W2039208353 @default.
- W2912442830 cites W2043376224 @default.
- W2912442830 cites W2050263523 @default.
- W2912442830 cites W2053168678 @default.
- W2912442830 cites W2054495447 @default.
- W2912442830 cites W2057548648 @default.
- W2912442830 cites W2078531988 @default.
- W2912442830 cites W2134967712 @default.
- W2912442830 cites W2140801204 @default.
- W2912442830 cites W2156155586 @default.
- W2912442830 cites W2163348788 @default.
- W2912442830 cites W2165526004 @default.
- W2912442830 cites W2173181090 @default.
- W2912442830 cites W2178047115 @default.
- W2912442830 cites W4250475332 @default.
- W2912442830 doi "https://doi.org/10.14233/ajchem.2019.21780" @default.
- W2912442830 hasPublicationYear "2019" @default.
- W2912442830 type Work @default.
- W2912442830 sameAs 2912442830 @default.
- W2912442830 citedByCount "0" @default.
- W2912442830 crossrefType "journal-article" @default.
- W2912442830 hasAuthorship W2912442830A5002557542 @default.
- W2912442830 hasAuthorship W2912442830A5069250535 @default.
- W2912442830 hasBestOaLocation W29124428301 @default.
- W2912442830 hasConcept C130188946 @default.
- W2912442830 hasConcept C139358910 @default.
- W2912442830 hasConcept C14158195 @default.
- W2912442830 hasConcept C147597530 @default.
- W2912442830 hasConcept C147789679 @default.
- W2912442830 hasConcept C152365726 @default.
- W2912442830 hasConcept C178790620 @default.
- W2912442830 hasConcept C185592680 @default.
- W2912442830 hasConcept C24123453 @default.
- W2912442830 hasConcept C2777456753 @default.
- W2912442830 hasConcept C2993467848 @default.
- W2912442830 hasConcept C32909587 @default.
- W2912442830 hasConcept C7214806 @default.
- W2912442830 hasConceptScore W2912442830C130188946 @default.
- W2912442830 hasConceptScore W2912442830C139358910 @default.
- W2912442830 hasConceptScore W2912442830C14158195 @default.
- W2912442830 hasConceptScore W2912442830C147597530 @default.
- W2912442830 hasConceptScore W2912442830C147789679 @default.
- W2912442830 hasConceptScore W2912442830C152365726 @default.
- W2912442830 hasConceptScore W2912442830C178790620 @default.
- W2912442830 hasConceptScore W2912442830C185592680 @default.
- W2912442830 hasConceptScore W2912442830C24123453 @default.
- W2912442830 hasConceptScore W2912442830C2777456753 @default.
- W2912442830 hasConceptScore W2912442830C2993467848 @default.
- W2912442830 hasConceptScore W2912442830C32909587 @default.
- W2912442830 hasConceptScore W2912442830C7214806 @default.
- W2912442830 hasIssue "3" @default.
- W2912442830 hasLocation W29124428301 @default.
- W2912442830 hasOpenAccess W2912442830 @default.
- W2912442830 hasPrimaryLocation W29124428301 @default.
- W2912442830 hasRelatedWork W2061875133 @default.
- W2912442830 hasRelatedWork W2075334496 @default.
- W2912442830 hasRelatedWork W2177849522 @default.
- W2912442830 hasRelatedWork W2526685940 @default.
- W2912442830 hasRelatedWork W2735567041 @default.
- W2912442830 hasRelatedWork W2775797555 @default.
- W2912442830 hasRelatedWork W2912442830 @default.
- W2912442830 hasRelatedWork W3088748858 @default.
- W2912442830 hasRelatedWork W4220687131 @default.
- W2912442830 hasRelatedWork W4254915836 @default.
- W2912442830 hasVolume "31" @default.
- W2912442830 isParatext "false" @default.
- W2912442830 isRetracted "false" @default.
- W2912442830 magId "2912442830" @default.
- W2912442830 workType "article" @default.