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[ CAS No. 654671-77-9 ] {[proInfo.proName]}

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Chemical Structure| 654671-77-9
Chemical Structure| 654671-77-9
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Product Citations

Product Citations

Mani, Vasudevan ; Arfeen, Minhajul ; DOI:

Abstract: Background/Objectives: Diabetes mellitus (DM), a widespread endocrine disorder charac_x005f_x0002_terized by chronic hyperglycemia, can cause nerve damage and increase the risk of neurodegenerative diseases such as Alzheimer’s disease (AD). Effective blood glucose management is essential, and sitagliptin (SITG), a dipeptidyl peptidase-4 (DPP-4) inhibitor, may offer neuroprotective benefits in type 2 diabetes mellitus (T2DM). Methods: T2DM was induced in rats using nicotinamide (NICO) and streptozotocin (STZ), and biomarkers of AD and DM-linked enzymes, inflammation, oxidative stress, and apoptosis were evaluated in the brain. Computational studies supported the in vivo findings. Results: SITG significantly reduced the brain enzyme levels of acetylcholinesterase (AChE), beta-secretase-1 (BACE-1), DPP-4, and glycogen synthase kinase-3β (GSK-3β) in T2DM-induced rats. It also reduced inflammation by lowering cyclooxygenase-2 (COX-2), prostaglandin E2 (PGE2), tumor necrosis factor-α (TNF-α), and nuclear factor-κB (NF-κB). Additionally, SITG improved oxidative stress markers by reducing malondialdehyde (MDA) and enhancing glutathione (GSH). It increased anti-apoptotic B-cell lymphoma protein-2 (Bcl-2) while reducing pro-apoptotic markers such as Bcl-2-associated X (BAX) and Caspace-3. SITG also lowered blood glucose levels and improved plasma insulin levels. To explore potential molecular level mechanisms, docking was performed on AChE, COX-2, GSK-3β, BACE-1, and Caspace-3. The potential binding affinity of SITG for the above-mentioned target enzymes were 10.8, 8.0, 9.7, 7.7, and 7.9 kcal/mol, respectively, comparable to co-crystallized ligands. Further binding mode analysis of the lowest energy conformation revealed interactions with the critical residues. Conclusions: These findings highlight SITG’s neuroprotective molecular targets in T2DM-associated neurodegeneration and its potential as a therapeutic approach for AD, warranting further clinical investigations.

Keywords: sitagliptin ; type 2 diabetes mellitus ; Alzheimer’s disease ; brain enzymes ; inflammation ; oxidative stress ; apoptosis ; molecular docking

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Product Details of [ 654671-77-9 ]

CAS No. :654671-77-9 MDL No. :MFCD19684081
Formula : C16H20F6N5O6P Boiling Point : -
Linear Structure Formula :- InChI Key :GQPYTJVDPQTBQC-KLQYNRQASA-N
M.W : 523.32 Pubchem ID :11591741
Synonyms :
MK-0431;MK-0431 phosphate monohydrate
Chemical Name :(R)-3-Amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one phosphate hydrate

Calculated chemistry of [ 654671-77-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.44
Num. rotatable bonds : 6
Num. H-bond acceptors : 15.0
Num. H-bond donors : 5.0
Molar Refractivity : 104.56
TPSA : 173.84 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -12.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.17
Log Po/w (XLOGP3) : -4.14
Log Po/w (WLOGP) : 2.9
Log Po/w (MLOGP) : 0.58
Log Po/w (SILICOS-IT) : 3.08
Consensus Log Po/w : 0.72

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -0.32
Solubility : 251.0 mg/ml ; 0.479 mol/l
Class : Very soluble
Log S (Ali) : 1.09
Solubility : 6500.0 mg/ml ; 12.4 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -4.81
Solubility : 0.00812 mg/ml ; 0.0000155 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.98

Safety of [ 654671-77-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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