Integrated computational approaches for designing potent pyrimidine-based CDK9 inhibitors: 3D-QSAR, docking, and molecular dynamics simulations

Habib, Iffat; Chohan, Tahir Ali; Chohan, Talha Ali; Batool, Fakhra; Khurshid, Umair; Khursheed, Anjum; Raza, Ali; Ansari, Mukhtar; Hussain, Arshad; Anwar, Sirajudheen; Awadh Ali, Nasser A.; Saleem, Hammad

doi:10.1016/j.compbiolchem.2023.108003

Computational Biology and Chemistry

2024

DOI: 10.1016/j.compbiolchem.2023.108003

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Integrated computational approaches for designing potent pyrimidine-based CDK9 inhibitors: 3D-QSAR, docking, and molecular dynamics simulations

Iffat Habib,

Tahir Ali Chohan,

Talha Ali Chohan

et al.

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Cited by 6 publications

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Integrated computational approaches for designing potent pyrimidine-based CDK9 inhibitors: 3D-QSAR, docking, and molecular dynamics simulations

Cited by 6 publications

References 30 publications

Integrated computational approaches for identification of potent pyrazole-based glycogen synthase kinase-3β (GSK-3β) inhibitors: 3D-QSAR, virtual screening, docking, MM/GBSA, EC, MD simulation studies

Integrated computational approaches for identification of potent pyrazole-based glycogen synthase kinase-3β (GSK-3β) inhibitors: 3D-QSAR, virtual screening, docking, MM/GBSA, EC, MD simulation studies

Unveiling preferred chemoattractants for rhizosphere PGPR colonization by molecular docking and molecular dynamics simulations

In-silico design of novel potential HDAC inhibitors from indazole derivatives targeting breast cancer through QSAR, molecular docking and pharmacokinetics studies

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