UBU-SCI Research

#	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