# | Name | Keywords | Year |
---|---|---|---|
1 | In silico study directed towards identification of the key structural features of GyrB inhibitors targeting MTB DNA gyrase: HQSAR, CoMSIA and molecular dynamics simulations | GyrB inhibitors; binding free energy; CoMSIA; HQSAR; MD simulations; DNA gyrase | 2019 |
2 | In silico design of novel quinazoline-based compounds as potential Mycobacterium tuberculosis PknB inhibitors through 2D and 3D-QSAR, molecular dynamics simulations combined with pharmacokinetic predictions | 3D-QSAR CoMSIA; Binding energy; HQSAR; MD simulations; PknB inhibitors; Tuberculosis | 2022 |
3 | In silico design of novel quinazoline-based compounds as potential Mycobacterium tuberculosis PknB inhibitors through 2D and 3D-QSAR, molecular dynamics simulations combined with pharmacokinetic predictions | 3D-QSAR CoMSIA, Binding energy, HQSAR, MD simulations, PknB inhibitors, Tuberculosis | 2022 |
4 | In silico multiscale drug design to discover key structural features of potential JAK2 inhibitors | Binding energy calculations, CoMSIA, HQSAR, JAK2 inhibitors, MD simulations, Pharmacokinetic prediction | 2022 |
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