https://www.selleckchem.com/pr....oducts/pf-3644022.ht
Therapeutic efficiency of amphiphilic methotrexate-camptothecin (MTX-CPT) prodrug compared to free drug mixture (MTX/CPT) has been investigated using all-atom molecular dynamics simulation and first principles density functional theory calculations. This comparison revealed that MTX-CPT prodrug tends to form spherical self-assembled nanoparticle (NP), while free MTX/CPT mixture forms rod-shape NP. These observations are attributed to a structural defect in the MTX-CPT prodrug and solvation free energies of MTX, CPT and MTX-CPT molecu
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