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Synthesis, physicochemical characterization, and TD–DFT calculations of monothiocarbohydrazone derivatives
(Springer, 2021)
Derivatives of thiocarbohydrazone studied so far have shown great biological activity such as antioxidant, antimicrobial, and
anticancer.Most of these compounds are bis-substituted derivatives,while monothiocarbohydrazones ...
3D-QSAR, molecular docking and in silico ADMET studies of propiophenone derivatives with anti-HIV-1 protease activity
(Springer Nature, 2021)
HIV protease inhibitors are one of the most important agents for the treatment of HIV infection. In this work, molecular modeling studies combining 3D-QSAR, molecular docking, MESP, HOMO, and LUMO energy calculations were ...