Molecular modelling studies of tricyclic triazinone analogues as potential PKC-θ inhibitors through combined QSAR, molecular docking and molecular dynamics …

L Meng, K Feng, Y Ren - Journal of the Taiwan Institute of Chemical …, 2018 - Elsevier
… A total of 54 tricyclic triazinone analogues as PKC-θ inhibitors involved in this study were
collected from the same group [10], [11]. Their capabilities to inhibit human recombinant PKC …

Synthesis, anticancer evaluation and molecular docking studies of bis (indolyl) triazinones, Nortopsentin analogs

R Sreenivasulu, R Durgesh, SS Jadav, P Sujitha… - Chemical Papers, 2018 - Springer
… of above molecules, we prompted to synthesize the Bis(indolyl)-triazinones, new analogs
of … for the synthesis of bis(indolyl) triazinone analogues. The anti-tumor activities of these …

Identification of good and bad fragments of tricyclic triazinone analogues as potential PKC-θ inhibitors through SMILES–based QSAR and molecular docking

A Kumar, P Kumar - Structural Chemistry, 2021 - Springer
… In the present work, the pIC 50 of tricyclic triazinone analogues as PKC-θ inhibitors was
computed by CORAL-QSAR using Monte Carlo algorithm with two target functions TF 1 and TF 2 …

Design, synthesis and screening of 1, 2, 4-triazinone derivatives as potential antitumor agents with apoptosis inducing activity on MCF-7 breast cancer cell line

I Zaki, MK Abdelhameid, IM El-Deen… - European Journal of …, 2018 - Elsevier
… Furthermore, the data of compounds 3c, 4c and 6c indicate that rigid triazinone analogue
4c is higher than both rotatable hydrazine carbothioamide derivative 3c and the extended …

Discovery of triazinone derivatives as novel, specific, and direct NLRP3 inflammasome inhibitors for the treatment of DSS-induced ulcerative colitis

N Li, X Jiang, R Zhang, N Ye, M Tang… - Journal of Medicinal …, 2023 - ACS Publications
protein, we conducted molecular docking to analyze its binding mode (PDB ID: 7ALV). (53)
L38 was found to occupy a protein … The carbonyl group on the triazinone fragment formed a …

[HTML][HTML] 1, 3-Disubstituted-1, 2, 4-triazin-6-ones with potent activity against androgen receptor-dependent prostate cancer cells

S Zhao, AS Ali, X Liu, Z Yu, X Kong, Y Zhang… - Bioorganic & Medicinal …, 2024 - Elsevier
… SAR by synthesis of a range of analogues of the HTS hits, with … core ring when compared
to the triazinones in the present study (… of action of triazinones 1, 2, and 9 against CRPC cells. …

A triazinone derivative inhibits HIV‐1 replication by interfering with reverse transcriptase activity

E Urano, K Miyauchi, Y Kojima, M Hamatake… - …, 2016 - Wiley Online Library
… 1, we examined ten structural analogues (compounds 2–11, … docking simulation (Supporting
Information Table S1). However, the proposed biological activities of structural analogues

3,4-Dihydro-1,3,5-triazin-2(1H)-ones as the First Dual BACE-1/GSK-3β Fragment Hits against Alzheimer's Disease

F Prati, A De Simone, A Armirotti… - ACS chemical …, 2015 - ACS Publications
… effective molecules, we have performed different chemical modifications of the triazinone
core… 23 and 24, and the 3-pyridinyl analogue 26 showed interesting IC 50 values, ranging from …

Design, synthesis, biological evaluation, and molecular docking study on triazine based derivatives as anti-inflammatory agents

P Asadi, M Alvani, V Hajhashemi, M Rostami… - Journal of Molecular …, 2021 - Elsevier
… From the docking studies, compounds 5c and 10c are the most active analogs, with the
lowest binding energies. These two compounds exhibited inconsequential recognition at the …

… , Synthesis, and Insecticidal Activity of 3‐(6‐Methyltriazinone)‐3,4‐dihydrobenzo[b][1,5]diazin‐2(1H)‐ones: Conformationally Restricted Pymetrozine Analogues

X Li, C Zhou, W Yang, Z Li, J Cheng - ChemistrySelect, 2024 - Wiley Online Library
… To investigate the potential insecticidal mechanism, molecular docking studies were … In
the case of VI-6b (Figure 3a), the triazinone ring formed hydrogen bonds with Arg646 and …