QSAR studies of TIBO derivatives as HIV-1 reverse transcriptase inhibitors using HQSAR, CoMFA and CoMSIA

J Tong, S Lei, S Qin, Y Wang - Journal of Molecular Structure, 2018 - Elsevier
The study deals with CoMFA, CoMSIA and HQSAR to explore the important features of
tetrahydroimidazo [4, 5, 1-jk][1, 4] benzodiazepinone (TIBO) derivatives for exerting potent …

Investigation of quantitative structure activity relationship of isatin-based oxadiazole derivatives as thymidine phosphorylase inhibitors

T Jian-Bo, F Yi, W Tian-Hao, L Ding - Chinese Journal of Analytical …, 2021 - Elsevier
To obtain a better understanding of chemical biological interaction of isatin-based
oxadiazole derivatives as a thymidine phosphorylase (TP) inhibitor, 30 kinds of quantitative …

Insights into the c-Jun N-terminal kinase 3 (JNK3) inhibitors: CoMFA, CoMSIA analyses and molecular docking studies

Y Liu, Y Xie, Y Liu, P Wang, J Ye, Y Su, Z Liang… - Medicinal Chemistry …, 2019 - Springer
JNK3, a protein kinase of the MAPK family that is potently activated by a variety of
environmental stress and pro-inflammatory cytokines, has been recognized as an important …

Investigating the binding mechanism of piperidinyl ureas inhibitors based on the UBC12-DCN1 interaction by 3D-QSAR, molecular docking and molecular dynamics …

J Zhao, J Zang, J Yang, QB Gao, Y Yan… - Journal of …, 2022 - Taylor & Francis
Neddylation regulates a variety of biological processes by modulating Cullin-RING E3
ubiquitin ligases (CRLs) which is considered to be an important target for human diseases …

Design new P-glycoprotein modulators based on molecular docking and CoMFA study of α, β-unsaturated carbonyl-based compounds and oxime analogs as …

B Sepehri, R Ghavami - Journal of Molecular Structure, 2017 - Elsevier
In this research, molecular docking and CoMFA were used to determine interactions of α, β-
unsaturated carbonyl-based compounds and oxime analogs with P-glycoprotein and …

Analysis of Affinity Energy Between Biphenyl Dioxygenase and Polychlorinated Biphenyls Using Molecular Docking

X Zhao, Y Qiu, L Jiang, Y Li - Chemical Research in Chinese Universities, 2019 - Springer
Molecular docking was used to calculate the affinity energy between biphenyl dioxygenases
(BphA), i ncluding 1ULJ, 1WQL, 2YFJ, 2YFL, 2GBX, 2XSH, 2E4P, 3GZX, and 3GZY …