1973-09-7Relevant academic research and scientific papers
Optoelectronic and charge transport properties of D-n-A type 1,3,5-triazine derivatives: A combined experimental and DFT study
Chetti, Prabhakar,Pola, Someshwar,V. M., Vidya
, (2020/10/02)
The synthesis of five D-n-A type star-shaped octupolar molecules is presented in the current work. The exploration of the potential applicability of molecules under study in organic optoelectronics as electron or hole transporting materials is carried out by DFT methods. All the molecules have a 1,3,5-triazine core, which acts as an electron acceptor (A). Phenyl ring and pyridine ring act as electron donors (D) in AZ and PZ series of molecules respectively. The donor and acceptor core are connected by -NH bridge (n). The crystal structure of a molecule in the PZ series is elucidated. Thermogravimetric studies are carried out to confirm the thermal stability of molecules. The frontier molecular orbitals of molecules are characterized with the help of cyclic voltammetry. With the assistance of DFT methodologies, the whole research presented in this work focuses on the electronic excitations, reorganization energies, electron affinity, ionization potential and features of frontier molecular orbitals of molecules. The investigation of the variation of optoelectronic properties of molecules with changing patterns of nucleophilic substitution on 1,3,5-triazine core and presence of a hetero (nitrogen) atom in the donor part of the molecule is also accomplished.
Heterocyclic IDH mutant inhibitor, preparation method and application thereof
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Paragraph 0364; 0370-0372, (2020/09/23)
The invention discloses a heterocyclic IDH mutant inhibitor, a preparation method and application thereof, belongs to the field of medicines, and particularly relates to a s-triazine compound with structural characteristics of a general formula (I) or a pharmaceutically acceptable salt thereof, a pharmaceutical composition, a preparation method of the s-triazine compound, and application of the s-triazine compound or the pharmaceutically acceptable salt and the pharmaceutical composition as isocitrate dehydrogenase 2 (IDH2) mutant inhibitors. The compound disclosed by the invention has an obvious inhibiting effect on the activity of an IDH2 mutant (mIDH2), can effectively inhibit the process of catalyzing alpha-ketoglutaric acid to generate 2-hydroxyglutaric acid by the mIDH2, and can be used for preventing and/or treating various related diseases including cancers caused by IDH2 mutation.
Synthesis, Spectra, and Theoretical Investigations of 1,3,5-Triazines Compounds as Ultraviolet Rays Absorber Based on Time-Dependent Density Functional Calculations and three-Dimensional Quantitative Structure-Property Relationship
Wang, Xueding,Xu, Yilian,Yang, Lu,Lu, Xiang,Zou, Hao,Yang, Weiqing,Zhang, Yuanyuan,Li, Zicheng,Ma, Menglin
, p. 707 - 723 (2018/05/05)
A series of 1,3,5-triazines were synthesized and their UV absorption properties were tested. The computational chemistry methods were used to construct quantitative structure-property relationship (QSPR), which was used to computer aided design of new 1,3,5-triazines ultraviolet rays absorber compounds. The experimental UV absorption data are in good agreement with those predicted data using the Time-dependent density functional theory (TD-DFT) [B3LYP/6–311 + G(d,p)]. A suitable forecasting model (R > 0.8, P 0.0001) was revealed. Predictive three-dimensional quantitative structure-property relationship (3D-QSPR) model was established using multifit molecular alignment rule of Sybyl program, which conclusion is consistent with the TD-DFT calculation. The exceptional photostability mechanism of such ultraviolet rays absorber compounds was studied and confirmed as principally banked upon their ability to undergo excited-state deactivation via an ultrafast excited-state proton transfer (ESIPT). The intramolecular hydrogen bond (IMHB) of 1,3,5-triazines compounds is the basis for the excited state proton transfer, which was explored by IR spectroscopy, UV spectra, structural and energetic aspects of different conformers and frontier molecular orbitals analysis.
Dissociation exists in s-triazine based donor-accepter organic systems by photo-induced electron transfer
Wang, Tianyang,Sun, Haiya,Lu, Ting,Li, Fengqing,Liu, Dongzhi,Li, Wei,Zhou, Xueqin,Wang, Lichang,Wang, Tianyang,Sun, Haiya,Lu, Ting,Li, Fengqing,Hu, Wenping,Li, Wei,Zhou, Xueqin,Wang, Lichang,Bridgmohan, Chelsea N.,Wang, Lichang,Liu, Dongzhi,Li, Wei,Zhou, Xueqin,Hu, Wenping
, p. 264 - 273 (2016/12/28)
In the organic donor-acceptor system, the dissociation of the chloride anion in the s-triazine group as the acceptor was first investigated under irradiation. Introducing the electron-deficient chromophore as acceptor 2 to the donor-acceptor module allows the photo-induced electron transfer from the s-triazine module, making the dissociation less in the donor-acceptor1-acceptor2 architecture, which has been proven to be a good strategy to increase light-stability.
Cardioprotective effect of novel sulphonamides-1,3,5-triazine conjugates against ischaemic–reperfusion injury via selective inhibition of MMP-9
Zheng, Xiao-Zhu,Zhou, Jia-Li,Ye, Jing,Guo, Pei-Pei,Lin, Chun-Shui
, p. 756 - 765 (2016/10/19)
Diseases affecting cardiovascular system are ranked as a top most cause of morbidity and mortality. Herein, a novel class sulphonamides-1,3,5-triazine conjugates have been synthesized and tested for inhibitory activity against MMP-2 and MMP-9. The results of the study showed that these molecules efficiently inhibit MMP-9 than MMP-2, revealing compound 8e as the most potent inhibitor (IC50?=?2.34?±?0.56?nm). Due to involvement of MMP-9 in many cardiovascular diseases, particularly in myocardial ischaemia (MI), compound 8e was further subjected for the determination of the protective effect on isoproterenol (ISO)-induced myocardial injury in rats.
Experimental and quantum chemical studies of synthesized triazine derivatives as an efficient corrosion inhibitor for N80 steel in acidic medium
Yadav,Kumar,Tiwari,Bahadur,Ebenso
, p. 151 - 167 (2015/10/05)
Corrosion inhibition of N80 steel in a 15% HCl solution was studied using two synthesized triazine derivatives, namely: N2-(4-(2-amino-6-(4-methoxyphenyl)pyrimidine-4-yl)phenyl)-N4,N6-diphenyl-1,3,5-triazine-2,4,6-triamine
A novel triazine-aryl-bis-indole derivative inhibits both phosphodiesterase IV and expression of cell adhesion molecules
Banerjee, Tanima,Kar, Dipak,Krishna, Palakodety Radha,Prabhakar, Sunchu,Nomula, Rajesh,Mallula, Venkata Satyanarayana,Ravindranath, Hajari,Sridhar, Gattu,Adepu, Ramesh,Srikanth, Gourishetty,Mabalirajan, Ulaganathan,Ghosh, Balaram,Jaisankar, Parasuraman,Johri, Rakesh,Chakraborty, Dolonchapa,Mishra, Vani,Chhabra, Jasmeet Kaur,Shukla, Mamta,Paul, Bhola Nath,Bandyopadhyay, Santu,Roy, Siddhartha,Sharma, Gangavaram V. M.,Bandyopadhyay, Arun
, p. 70271 - 70281 (2015/09/15)
Asthma, like many inflammation related disorders, has a complex etiology. Drugs targeting multiple pathways may prove more efficacious in these complex disorders. Cyclic 3′,5′-adenosine monophosphate (cAMP) phosphodiesterase IV (PDE IV) is one of the vali
Discovery of novel 1,3,5-triazine-thiazolidine-2,4-diones as dipeptidyl peptidase-4 inhibitors with antibacterial activity targeting the S1 pocket for the treatment of type 2 diabetes
Srivastava, Jitendra Kumar,Dubey, Pragya,Singh, Saumya,Bhat, Hans Raj,Kumawat, Mukesh Kumar,Singh, Udaya Pratap
, p. 14095 - 14102 (2015/02/19)
A novel series of 1,3,5-triazine-thiazolidine-2,4-diones was synthesized and characterized by a number of analytical and spectroscopic techniques. The molecules were screened for the in vitro inhibition of dipeptidyl peptidase-4 and compound 7a showed the most prominent inhibition with IC50 = 6.25 μM. The other compounds showed considerable inhibition (IC50 = 12.11-49.21 μM). Docking studies indicated that the lipophilic thiazolidine-2,4-dione fragment of ligand 7a was oriented towards the tight lipophilic cavity of the S1 pocket of the active site formed by residues such as Tyr631, Val656, Trp659, Tyr662, Tyr666 and Val711 via the formation of H-bonds with Tyr547. One of the amines present on the wings of the triazine formed a hydrogen bond with Glu205, a vital residue for the N-terminal recognition site with an efficient CDOCKER interaction energy. In a bacterial inhibition study, the entire set of compounds showed excellent activity and, in some instances, were found to be equipotent to the cefixime used as a standard.
Synthesis and structure-activity relationship study of triazine-based inhibitors of the DNA binding of NF-κB
Fujii, Shinya,Kobayashi, Takanobu,Nakatsu, Aki,Miyazawa, Hiroshi,Kagechika, Hiroyuki
, p. 700 - 708 (2014/08/05)
Nuclear transcription factor nuclear factor-kappa B (NF-κB) has diverse pathophysiological functions, and NF-κ B inhibitors are considered to be candidates for multiple therapeutic applications. We previously reported a novel triazine-based NF-κB inhibitor, 2-anilino-4,6-dichloro-1,3,5- triazine (NI241), that directly inhibits DNA binding of NF-κB. Here, we report synthesis of a series of triazine derivatives and evaluation of their structure-activity relationships for NF-κB inhibition. We found that 2-amino-4,6-dichloro-1,3,5-triazine substructure is essential for the inhibitory activity of the lead compound NI241, and modification of NI241 by introduction of an m-methoxy substituent on the phenyl ring afforded the more potent derivative 28. The structure-activity relationships identified in this study suggested a possible mechanism of irreversible NF-κB inhibition by NI241, and should be helpful in the design of other NF-κB inhibitors.
Synthesis, in vitro antiplasmodial activity and cytotoxicity of a series of artemisinin-triazine hybrids and hybrid-dimers
Cloete, Theunis T.,De Kock, Carmen,Smith, Peter J.,N'Da, David D.
, p. 470 - 481 (2014/03/21)
A series of artemisinin-triazine hybrids and hybrid-dimers were synthesized and their in vitro antimalarial activity against the chloroquine sensitive (CQS), the gametocytocidal (NF54) and the choroquine resistant (CQR) Dd2 strains of Plasmodium falciparu
