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- W4321370102 abstract "Abstract Density functional theory (DFT) calculations and molecular docking have been carried out on natural products containing eugenol, ginger, ascorbic acid, oleurpoein, piperine, hesperidin, quercetin, luteonil and curcumin in order to predict their biological activities and to analyse their pancreatic lipase inhibition. The biological activity predictions are based on the global and local chemical descriptors, namely, HOMO-LUMO gaps, chemical hardness, chemical potential, electrophilicity, dipole moment and Fukui functions. Our findings show that the studied compounds can be divided into two groups based on the chemical descriptors, one composed of those of low chemical descriptors, namely, eugenol, ginger, ascorbic acid and oleuropein and the second corresponds composed of piperine, hesperidin, quercetin, luteonil and curcumin in agreement with large HOMO-LUMO gaps and low electrophilicity for the former and conversely for the latter suggesting numerous and interesting biological activities. The frontier orbitals offer a deeper insight concerning the electron-donor and electron-acceptor capabilities, whereas, the local descriptors resulting from Fukui functions put emphasis on the active sites of different candidate ligands. The molecular docking was performed in order to compare and identify the inhibition activity of the natural candidate ligands against pancreatic lipase which were compared to that of synthesized ones. The molecular docking results revealed that the Luteonil compound has the best binding affinity of -8.56 kcal/mol due to their unique molecular structure and the position of -OH aromatic substituents." @default.
- W4321370102 created "2023-02-21" @default.
- W4321370102 creator A5020772785 @default.
- W4321370102 creator A5040123602 @default.
- W4321370102 creator A5051975813 @default.
- W4321370102 creator A5062816488 @default.
- W4321370102 date "2023-02-20" @default.
- W4321370102 modified "2023-10-18" @default.
- W4321370102 title "Molecular structures, chemical descriptors and pancreatic lipase (1LPB) inhibition by natural products: A DFT investigation and molecular docking prediction" @default.
- W4321370102 cites W1914280947 @default.
- W4321370102 cites W1967940610 @default.
- W4321370102 cites W1981714984 @default.
- W4321370102 cites W1982827207 @default.
- W4321370102 cites W1984010950 @default.
- W4321370102 cites W1984227927 @default.
- W4321370102 cites W1984980962 @default.
- W4321370102 cites W1987133202 @default.
- W4321370102 cites W1990185228 @default.
- W4321370102 cites W1993774897 @default.
- W4321370102 cites W1994191513 @default.
- W4321370102 cites W1994311174 @default.
- W4321370102 cites W1995847442 @default.
- W4321370102 cites W2000984721 @default.
- W4321370102 cites W2006607885 @default.
- W4321370102 cites W2006717599 @default.
- W4321370102 cites W2008716266 @default.
- W4321370102 cites W2011314414 @default.
- W4321370102 cites W2012176370 @default.
- W4321370102 cites W2021740006 @default.
- W4321370102 cites W2023271753 @default.
- W4321370102 cites W2027433833 @default.
- W4321370102 cites W2029133000 @default.
- W4321370102 cites W2029286778 @default.
- W4321370102 cites W2036503595 @default.
- W4321370102 cites W2037353493 @default.
- W4321370102 cites W2038533471 @default.
- W4321370102 cites W2042644050 @default.
- W4321370102 cites W2055563809 @default.
- W4321370102 cites W2069610895 @default.
- W4321370102 cites W2069901971 @default.
- W4321370102 cites W2071443545 @default.
- W4321370102 cites W2075608429 @default.
- W4321370102 cites W2078983302 @default.
- W4321370102 cites W2083469020 @default.
- W4321370102 cites W2090879315 @default.
- W4321370102 cites W2091070953 @default.
- W4321370102 cites W2091771998 @default.
- W4321370102 cites W2092790918 @default.
- W4321370102 cites W2093575777 @default.
- W4321370102 cites W2094460875 @default.
- W4321370102 cites W2109200055 @default.
- W4321370102 cites W2118089951 @default.
- W4321370102 cites W2132629607 @default.
- W4321370102 cites W2138477438 @default.
- W4321370102 cites W2141106857 @default.
- W4321370102 cites W2141471350 @default.
- W4321370102 cites W2141474275 @default.
- W4321370102 cites W2142646034 @default.
- W4321370102 cites W2143981217 @default.
- W4321370102 cites W2146998282 @default.
- W4321370102 cites W2147798082 @default.
- W4321370102 cites W2150004127 @default.
- W4321370102 cites W2150345533 @default.
- W4321370102 cites W2153478782 @default.
- W4321370102 cites W2161219459 @default.
- W4321370102 cites W2167639932 @default.
- W4321370102 cites W2256742438 @default.
- W4321370102 cites W2297606889 @default.
- W4321370102 cites W2373493895 @default.
- W4321370102 cites W2554935789 @default.
- W4321370102 cites W2774139499 @default.
- W4321370102 cites W2797872842 @default.
- W4321370102 cites W2807347823 @default.
- W4321370102 cites W2883944948 @default.
- W4321370102 cites W2899541095 @default.
- W4321370102 cites W2910804942 @default.
- W4321370102 cites W2912067060 @default.
- W4321370102 cites W2943338024 @default.
- W4321370102 cites W2995393440 @default.
- W4321370102 cites W3015957544 @default.
- W4321370102 cites W3020289988 @default.
- W4321370102 cites W3035729646 @default.
- W4321370102 cites W3043557886 @default.
- W4321370102 cites W3092849866 @default.
- W4321370102 cites W3111624953 @default.
- W4321370102 cites W3133701249 @default.
- W4321370102 cites W3138916734 @default.
- W4321370102 cites W4211217388 @default.
- W4321370102 cites W4231649355 @default.
- W4321370102 cites W4233026405 @default.
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- W4321370102 doi "https://doi.org/10.21203/rs.3.rs-2590004/v1" @default.
- W4321370102 hasPublicationYear "2023" @default.
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