HIGHLIGHTS
SUMMARY
The authors further investigated the molecular interaction aspects of several reported small_molecules as potential inhibitors of ECT2 RhoGEF through a molecular docking-coupled explicit molecular dynamic simulation. Variable-scaffold small_molecules were adopted: PubChem CID_989521 (SM1), CID_1942568 (SM2), CID_1924897 (SM3), CID_1419318 (SM4), CID_136852531 (SM5), CID_4094173 (SM6), and CID_1220023 (SM7), being previously reported as potential inhibitors of the leukemia-associated RhoGEF, namely LARG, showing the top-active molecule (SM1) with a relative Rho-LARG binding inhibition of 27.12%. Total free binding_energy (ΔG ± SE) for ligand/RhoGEF systems via MM_PBSA approach. In continuation of the attempt . . .
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