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- W4378213818 abstract "Abstract It is currently accepted practice in drug design to combine the creation of combinatorial libraries with analog docking and in silico screening. By using computer-aided drug design (CADD), we attempted to create optimised etoricoxib molecules that are selective for COX-2 using data from a variety of literature and databases regarding COX inhibitors. Based on the structure of etoricoxib and other published COX inhibitors, we constructed a compound library consisting of 60 compounds, out of which 57 met Lipsinki’s rule of five. The above-screened compounds were further docked to find out their differential binding affinities for COX 2. Only 7 (compounds 11, 18, 24, 26, 30, 32, and 35) out of these 57 compounds sowed differential binding affinity equal to or greater than etoricoxib. Compound, 30, 11, and 26 showed the highest differential binding affinity of -2.1, -1.4, and -1, respectively. The synthetic accessibility score of these compounds was similar to that of etoricoxib, ranging between 2.62 and 3.10. These compounds could be successfully synthesised and evaluated for their potential activity. To concluded, in silico approaches are indeed a very useful tool in the search for potential drug candidates with reduced cost and time." @default.
- W4378213818 created "2023-05-26" @default.
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- W4378213818 date "2023-05-25" @default.
- W4378213818 modified "2023-09-30" @default.
- W4378213818 title "Combinatorial Libraries and In Silico Approaches in the Design of Etoricoxib Based Selective COX-2 Inhibitors" @default.
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- W4378213818 doi "https://doi.org/10.21203/rs.3.rs-2966023/v1" @default.
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