Matches in SemOpenAlex for { <https://semopenalex.org/work/W4308472308> ?p ?o ?g. }
- W4308472308 endingPage "99" @default.
- W4308472308 startingPage "84" @default.
- W4308472308 abstract "Understanding selectivity-dependent molecular mechanism of inhibitors towards CDK2 over CDK6 is prominent for improving drug design towards the CDK family. Multiple short molecular dynamics (MD) simulations combined with MM-GBSA approach are adopted to investigate molecular mechanism on binding selectivity of inhibitors X64, X3A, and 4 AU to CDK2 and CDK6. The RMSF analysis and calculations of molecular surface areas indicate that local structural and global flexibility of CDK6 are stronger than that of CDK2. Based on dynamics cross-correlation maps (DCCMs), motion modes of CDK2 and CDK6 produce difference due to associations of X64, X3A, and 4 AU. The calculated binding free energies (BFEs) demonstrate that the compensation between binding enthalpy and entropy of X64, X34, and 4 AU is a key force driving selectivity of inhibitors towards CDK2 over CDK6. This work provides valuable information for designing highly selective inhibitors towards CDK2 and CDK6 and further promotes identification of efficient anticancer drugs in the future." @default.
- W4308472308 created "2022-11-12" @default.
- W4308472308 creator A5001401091 @default.
- W4308472308 creator A5041166489 @default.
- W4308472308 creator A5046708304 @default.
- W4308472308 creator A5048906828 @default.
- W4308472308 creator A5056366445 @default.
- W4308472308 creator A5059314761 @default.
- W4308472308 date "2022-11-07" @default.
- W4308472308 modified "2023-09-30" @default.
- W4308472308 title "Binding selectivity-dependent molecular mechanism of inhibitors towards CDK2 and CDK6 investigated by multiple short molecular dynamics and free energy landscapes" @default.
- W4308472308 cites W1607931568 @default.
- W4308472308 cites W1636598878 @default.
- W4308472308 cites W1968984443 @default.
- W4308472308 cites W1976499671 @default.
- W4308472308 cites W1985139403 @default.
- W4308472308 cites W2004822259 @default.
- W4308472308 cites W2014772558 @default.
- W4308472308 cites W2018633278 @default.
- W4308472308 cites W2024225780 @default.
- W4308472308 cites W2025116694 @default.
- W4308472308 cites W2030205108 @default.
- W4308472308 cites W2034192743 @default.
- W4308472308 cites W2034269086 @default.
- W4308472308 cites W2035687084 @default.
- W4308472308 cites W2036683766 @default.
- W4308472308 cites W2039782788 @default.
- W4308472308 cites W2043666236 @default.
- W4308472308 cites W2047631698 @default.
- W4308472308 cites W2055530511 @default.
- W4308472308 cites W2061922061 @default.
- W4308472308 cites W2067174909 @default.
- W4308472308 cites W2076790509 @default.
- W4308472308 cites W2084916586 @default.
- W4308472308 cites W2092443343 @default.
- W4308472308 cites W2094795801 @default.
- W4308472308 cites W2103325328 @default.
- W4308472308 cites W2106140689 @default.
- W4308472308 cites W2107238748 @default.
- W4308472308 cites W2118233996 @default.
- W4308472308 cites W2129521473 @default.
- W4308472308 cites W2132589721 @default.
- W4308472308 cites W2143857558 @default.
- W4308472308 cites W2144519630 @default.
- W4308472308 cites W2144775933 @default.
- W4308472308 cites W2147993766 @default.
- W4308472308 cites W2152997175 @default.
- W4308472308 cites W2160451368 @default.
- W4308472308 cites W2164270482 @default.
- W4308472308 cites W2237020303 @default.
- W4308472308 cites W2294882517 @default.
- W4308472308 cites W2313116527 @default.
- W4308472308 cites W2314140731 @default.
- W4308472308 cites W2323942455 @default.
- W4308472308 cites W2332712348 @default.
- W4308472308 cites W2336007027 @default.
- W4308472308 cites W2342675883 @default.
- W4308472308 cites W2552918041 @default.
- W4308472308 cites W2560915683 @default.
- W4308472308 cites W2594075259 @default.
- W4308472308 cites W2598982774 @default.
- W4308472308 cites W2604678812 @default.
- W4308472308 cites W2760931195 @default.
- W4308472308 cites W2762412696 @default.
- W4308472308 cites W2765111108 @default.
- W4308472308 cites W2776323271 @default.
- W4308472308 cites W2808775868 @default.
- W4308472308 cites W2888186339 @default.
- W4308472308 cites W2892326600 @default.
- W4308472308 cites W2899478552 @default.
- W4308472308 cites W2900042838 @default.
- W4308472308 cites W2906625269 @default.
- W4308472308 cites W2921485382 @default.
- W4308472308 cites W2922344267 @default.
- W4308472308 cites W2955852147 @default.
- W4308472308 cites W2963584667 @default.
- W4308472308 cites W2974137567 @default.
- W4308472308 cites W2975456198 @default.
- W4308472308 cites W2976922696 @default.
- W4308472308 cites W2989052455 @default.
- W4308472308 cites W2996510924 @default.
- W4308472308 cites W2996528932 @default.
- W4308472308 cites W2997502398 @default.
- W4308472308 cites W3006720020 @default.
- W4308472308 cites W3011886058 @default.
- W4308472308 cites W3024582588 @default.
- W4308472308 cites W3025919350 @default.
- W4308472308 cites W3033947494 @default.
- W4308472308 cites W3084912013 @default.
- W4308472308 cites W3088809062 @default.
- W4308472308 cites W3093438779 @default.
- W4308472308 cites W3095544939 @default.
- W4308472308 cites W3095617450 @default.
- W4308472308 cites W3115125163 @default.
- W4308472308 cites W3136598105 @default.
- W4308472308 cites W3161758072 @default.
- W4308472308 cites W3166051885 @default.
- W4308472308 cites W3173363275 @default.