المؤلفون: Jayashree Biswal (820672), Prajisha Jayaprakash (3471893), Suresh Kumar Rayala (3842875), Ganesh Venkatraman (345641), Raghu Rangaswamy (11524154), Jeyakanthan Jeyaraman (473107)

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Molecular Biology, Pharmacology, Biotechnology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, strong complementarity potentials, hydrophobic interactions maintained, energy hydration sites, active site directly, greater interaction strength, consistent interaction pattern, poor kinase selectivity, molecular dynamic simulation, activated kinase 1, highest docking score, molecular interaction patterns, binding affinity gains, based reposition efforts, new pak1 inhibitors, trazodone molecules highlighted, drug molecules flubendazole, crucial interaction, molecular orbital, kinase activity, drug molecules, lower affinity

Relation: https://figshare.com/articles/journal_contribution/WaterMap_and_Molecular_Dynamic_Simulation-Guided_Discovery_of_Potential_PAK1_Inhibitors_Using_Repurposing_Approaches/16744226

الاتاحة: https://doi.org/10.1021/acsomega.1c02032.s001