FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4292242113> ?p ?o ?g. }

• W4292242113 endingPage "100482" @default.
• W4292242113 startingPage "100482" @default.
• W4292242113 abstract "The ongoing hunt for novel antimicrobials is necessitated by antibiotic resistance. In the literature, many compounds having a benzothiazole scaffold have been described. They appear effective against Gram(+ve) and Gram(-ve) bacteria, also Mycobacterium tuberculosis. The antimicrobial activity of the benzothiazole analogues employed in this investigation was discovered against various bacterial and fungal species. As a result, the current study tried to characterise the essential structural properties of benzothiazole analogues utilizing theoretically based molecular descriptors by QSAR. QSAR model is developed based on a multiple linear regression (MLR) approach using the first 21 analogues out of 40 analogues. Such validated QSAR model with important descriptors is captured by allowable parameters responsible for producing inhibition of bacterial species. This validated QSAR model was used to predict -log(MIC) by using the next 19 benzothiazole analogues out of 40 analogues. After that, these 19 analogues were utilized to explore maximum inhibitory interactions. The docking predicted that compounds 23, 26, 28, 31, 32, 33, 35, 36, and 40 represent interactions with crucial amino acids, like VAL28, VAL613, ARG32, ARG885, PRO43, ASP612 and ARG47 having binding energies -6.77269, -6.99922, -9.72827, -7.00734, -7.54004, -7.38046, -7.0953 and -6.31578 respectively. The compounds 22, 24, 25, 34, 37 and 39 show interactions with less common amino acids, such as ALA25, TYR149, LYS740, HIS617, HIS80, PRO79, and SER3115 with binding energies -7.9874, -6.22435, -6.51044, -5.83977, -8.97108 and -7.38662 respectively towards the target protein. Thus, compounds 23, 26, 28, 31, 32, 33, 35, 36, and 40 show maximum inhibitory interactions. Thus, it is an attempt to Control bacterial infections caused by E. coli. Thus, it is an attempt to Control bacterial infections caused by E. coli. As a consequence, these seven compounds may be used to combat Escherichia coli (Gram(-ve)) Deoxyribonucleic acid gyrase in the future." @default.
• W4292242113 created "2022-08-19" @default.
• W4292242113 creator A5012622153 @default.
• W4292242113 creator A5044903075 @default.
• W4292242113 creator A5067293647 @default.
• W4292242113 creator A5085198200 @default.
• W4292242113 date "2022-01-01" @default.
• W4292242113 modified "2023-09-30" @default.
• W4292242113 title "Design, development and evaluation of QSAR and molecular modelling of benzothiazole analogues for antibacterial drug discovery" @default.
• W4292242113 cites W1965431799 @default.
• W4292242113 cites W1986240377 @default.
• W4292242113 cites W1987035766 @default.
• W4292242113 cites W1992269497 @default.
• W4292242113 cites W1993871655 @default.
• W4292242113 cites W2006508993 @default.
• W4292242113 cites W2030776434 @default.
• W4292242113 cites W2035396793 @default.
• W4292242113 cites W2055287694 @default.
• W4292242113 cites W2063862235 @default.
• W4292242113 cites W2173181090 @default.
• W4292242113 cites W2283808938 @default.
• W4292242113 cites W2286357612 @default.
• W4292242113 cites W2398789413 @default.
• W4292242113 cites W2485803280 @default.
• W4292242113 cites W2735922658 @default.
• W4292242113 cites W2765853467 @default.
• W4292242113 cites W2890113888 @default.
• W4292242113 cites W2904265364 @default.
• W4292242113 cites W2980493421 @default.
• W4292242113 cites W3017511033 @default.
• W4292242113 cites W3041488145 @default.
• W4292242113 cites W3080893903 @default.
• W4292242113 cites W3113586818 @default.
• W4292242113 cites W3159294177 @default.
• W4292242113 cites W3174662174 @default.
• W4292242113 cites W3193734982 @default.
• W4292242113 cites W3198284336 @default.
• W4292242113 cites W911658671 @default.
• W4292242113 doi "https://doi.org/10.1016/j.rechem.2022.100482" @default.
• W4292242113 hasPublicationYear "2022" @default.
• W4292242113 type Work @default.
• W4292242113 citedByCount "0" @default.
• W4292242113 crossrefType "journal-article" @default.
• W4292242113 hasAuthorship W4292242113A5012622153 @default.
• W4292242113 hasAuthorship W4292242113A5044903075 @default.
• W4292242113 hasAuthorship W4292242113A5067293647 @default.
• W4292242113 hasAuthorship W4292242113A5085198200 @default.
• W4292242113 hasBestOaLocation W42922421131 @default.
• W4292242113 hasConcept C147597530 @default.
• W4292242113 hasConcept C159110408 @default.
• W4292242113 hasConcept C164126121 @default.
• W4292242113 hasConcept C164923092 @default.
• W4292242113 hasConcept C178790620 @default.
• W4292242113 hasConcept C185592680 @default.
• W4292242113 hasConcept C21951064 @default.
• W4292242113 hasConcept C2777456753 @default.
• W4292242113 hasConcept C41685203 @default.
• W4292242113 hasConcept C4937899 @default.
• W4292242113 hasConcept C55493867 @default.
• W4292242113 hasConcept C70721500 @default.
• W4292242113 hasConcept C71240020 @default.
• W4292242113 hasConcept C71924100 @default.
• W4292242113 hasConcept C86803240 @default.
• W4292242113 hasConceptScore W4292242113C147597530 @default.
• W4292242113 hasConceptScore W4292242113C159110408 @default.
• W4292242113 hasConceptScore W4292242113C164126121 @default.
• W4292242113 hasConceptScore W4292242113C164923092 @default.
• W4292242113 hasConceptScore W4292242113C178790620 @default.
• W4292242113 hasConceptScore W4292242113C185592680 @default.
• W4292242113 hasConceptScore W4292242113C21951064 @default.
• W4292242113 hasConceptScore W4292242113C2777456753 @default.
• W4292242113 hasConceptScore W4292242113C41685203 @default.
• W4292242113 hasConceptScore W4292242113C4937899 @default.
• W4292242113 hasConceptScore W4292242113C55493867 @default.
• W4292242113 hasConceptScore W4292242113C70721500 @default.
• W4292242113 hasConceptScore W4292242113C71240020 @default.
• W4292242113 hasConceptScore W4292242113C71924100 @default.
• W4292242113 hasConceptScore W4292242113C86803240 @default.
• W4292242113 hasLocation W42922421131 @default.
• W4292242113 hasLocation W42922421132 @default.
• W4292242113 hasOpenAccess W4292242113 @default.
• W4292242113 hasPrimaryLocation W42922421131 @default.
• W4292242113 hasRelatedWork W2040466908 @default.
• W4292242113 hasRelatedWork W2069492452 @default.
• W4292242113 hasRelatedWork W2072405437 @default.
• W4292242113 hasRelatedWork W2148380874 @default.
• W4292242113 hasRelatedWork W2169688334 @default.
• W4292242113 hasRelatedWork W2185468539 @default.
• W4292242113 hasRelatedWork W2767162333 @default.
• W4292242113 hasRelatedWork W2802063785 @default.
• W4292242113 hasRelatedWork W3148857431 @default.
• W4292242113 hasRelatedWork W4292242113 @default.
• W4292242113 hasVolume "4" @default.
• W4292242113 isParatext "false" @default.
• W4292242113 isRetracted "false" @default.
• W4292242113 workType "article" @default.