The electronic structure and optical properties of eight novel molecules based on 8-alkyl-8H-thieno[2,3-b] indole was determined using density functional theory DFT, TD-DFT and 3D-QSPR.
Molecular docking, 3D-QSAR, dynamics simulations, free energy and decomposition calculation between Pin1 protein and benzimidazole Pin1 inhibitors.
Leishmaniasis is a severe disease caused by protozoan parasites of the genus Leishmania and it is accountable for sizable morbidity and mortality worldwide.
3D-QSAR models, molecular docking and MD simulations were performed to illustrate the relationship between different fields and the activities, which would be helpful in the design of more potent inhibitors.
Molecular docking, 3D-QSAR, dynamic simulation, and free energy and decomposition calculation studies were carried out based on the HBc protein and phthalazinone derivatives.