Matches in SemOpenAlex for { <https://semopenalex.org/work/W4290803931> ?p ?o ?g. }
- W4290803931 endingPage "5767" @default.
- W4290803931 startingPage "5747" @default.
- W4290803931 abstract "Propyl gallate was characterized by utilizing quantum computational investigations using the DFT technique and B3LYP/6-311++G (d, p) basis set using GAUSSIAN 16 W software. The FT-IR, FT-RAMAN, UV-Vis, and NMR chemical shifts of propyl gallate were studied theoretically and experimentally. The estimated vibrational wavenumbers were scaled using a suitable scaling factor after the optimized geometrical parameters were determined. FMO and the HOMO-LUMO energy gap were calculated using the TD-DFT method. NBO and NLO properties were also calculated. The reactive sites were predicted using MEP, ELF, LOL, and RDG. Propyl gallate follows Lipinski's rule and has good drug-likeness, according to the bioactivity evaluation. Molecular docking was performed and the protein-ligand binding properties were discussed and compared to pharmaceuticals already in use against COVID-19, which showed good suppression of SARS-CoV-2. Propyl gallate assay studies were used to predict antibacterial and anti-inflammatory properties. These discoveries could help researchers figure out how to employ the title compound to prevent and cure SARS-CoV-2." @default.
- W4290803931 created "2022-08-12" @default.
- W4290803931 creator A5019894743 @default.
- W4290803931 creator A5031333959 @default.
- W4290803931 creator A5036622324 @default.
- W4290803931 creator A5036747644 @default.
- W4290803931 date "2022-08-11" @default.
- W4290803931 modified "2023-10-16" @default.
- W4290803931 title "Molecular Structure, Spectroscopic, Quantum Computational, and Molecular Docking Investigations on Propyl Gallate" @default.
- W4290803931 cites W1499135031 @default.
- W4290803931 cites W1887624773 @default.
- W4290803931 cites W1981737096 @default.
- W4290803931 cites W1982533785 @default.
- W4290803931 cites W1985911877 @default.
- W4290803931 cites W1991510587 @default.
- W4290803931 cites W1993795915 @default.
- W4290803931 cites W2001978945 @default.
- W4290803931 cites W2002209834 @default.
- W4290803931 cites W2003850441 @default.
- W4290803931 cites W2012505332 @default.
- W4290803931 cites W2014163689 @default.
- W4290803931 cites W2018518196 @default.
- W4290803931 cites W2023393273 @default.
- W4290803931 cites W2029203414 @default.
- W4290803931 cites W2036579421 @default.
- W4290803931 cites W2036741012 @default.
- W4290803931 cites W2038276185 @default.
- W4290803931 cites W2039839635 @default.
- W4290803931 cites W2047544230 @default.
- W4290803931 cites W2050622950 @default.
- W4290803931 cites W2052907531 @default.
- W4290803931 cites W2057610360 @default.
- W4290803931 cites W2064033079 @default.
- W4290803931 cites W2079800470 @default.
- W4290803931 cites W2085984644 @default.
- W4290803931 cites W2104478003 @default.
- W4290803931 cites W2132525235 @default.
- W4290803931 cites W2132823577 @default.
- W4290803931 cites W2143981217 @default.
- W4290803931 cites W2158604280 @default.
- W4290803931 cites W2185564569 @default.
- W4290803931 cites W2476036195 @default.
- W4290803931 cites W2507866721 @default.
- W4290803931 cites W2582372801 @default.
- W4290803931 cites W2587815398 @default.
- W4290803931 cites W2593436234 @default.
- W4290803931 cites W2601619412 @default.
- W4290803931 cites W2610201913 @default.
- W4290803931 cites W2782263169 @default.
- W4290803931 cites W2791593602 @default.
- W4290803931 cites W2792668040 @default.
- W4290803931 cites W2795882253 @default.
- W4290803931 cites W2890042858 @default.
- W4290803931 cites W2892095658 @default.
- W4290803931 cites W2900957533 @default.
- W4290803931 cites W2980203765 @default.
- W4290803931 cites W3003217347 @default.
- W4290803931 cites W3007643904 @default.
- W4290803931 cites W3009912996 @default.
- W4290803931 cites W3012189167 @default.
- W4290803931 cites W3022285953 @default.
- W4290803931 cites W3037825456 @default.
- W4290803931 cites W3059708762 @default.
- W4290803931 cites W3097145107 @default.
- W4290803931 cites W3158379422 @default.
- W4290803931 cites W3198062776 @default.
- W4290803931 cites W4206169799 @default.
- W4290803931 cites W4206960625 @default.
- W4290803931 cites W4211222412 @default.
- W4290803931 cites W4221097235 @default.
- W4290803931 cites W4248107770 @default.
- W4290803931 doi "https://doi.org/10.1080/10406638.2022.2107688" @default.
- W4290803931 hasPublicationYear "2022" @default.
- W4290803931 type Work @default.
- W4290803931 citedByCount "0" @default.
- W4290803931 crossrefType "journal-article" @default.
- W4290803931 hasAuthorship W4290803931A5019894743 @default.
- W4290803931 hasAuthorship W4290803931A5031333959 @default.
- W4290803931 hasAuthorship W4290803931A5036622324 @default.
- W4290803931 hasAuthorship W4290803931A5036747644 @default.
- W4290803931 hasConcept C130188946 @default.
- W4290803931 hasConcept C13965031 @default.
- W4290803931 hasConcept C14158195 @default.
- W4290803931 hasConcept C147597530 @default.
- W4290803931 hasConcept C147789679 @default.
- W4290803931 hasConcept C152365726 @default.
- W4290803931 hasConcept C159110408 @default.
- W4290803931 hasConcept C178790620 @default.
- W4290803931 hasConcept C185592680 @default.
- W4290803931 hasConcept C2778004101 @default.
- W4290803931 hasConcept C2778362808 @default.
- W4290803931 hasConcept C2780111617 @default.
- W4290803931 hasConcept C2780295536 @default.
- W4290803931 hasConcept C32909587 @default.
- W4290803931 hasConcept C41685203 @default.
- W4290803931 hasConcept C65956243 @default.
- W4290803931 hasConcept C71240020 @default.
- W4290803931 hasConcept C71924100 @default.