Having gained chemical understanding at molecular level, chemistry graduates may choose to apply this knowledge in almost unlimited ways, as it can be used to analyze all matter and therefore our entire environment., Category: thiazines, 5326-23-8, Name is 6-Chloronicotinic acid, molecular formula is C6H4ClNO2, belongs to thiazines compound. In a document, author is Krishnan, Kannan Gokula, introduce the new discover.
Hydrazide-integrated carbazoles: synthesis, computational, anticancer and molecular docking studies
A new class of carbazole-based hydrazides 6a-c, synthesized from carbazole by employing a multistep synthetic strategy, has been described. Detailed insight into their structures (6a-c) has been elucidated by UV-Vis, FT-IR and NMR (H-1 and C-13) spectroscopic studies. Theoretical investigation of the molecules 6a-c has been accomplished utilizing DFT and TD-DFT techniques with the B3LYP/6-311++G(d,p) method. Theoretical findings such as optimized structural, vibrational, and electronic properties, and proton and carbon chemical shifts of the targets 6a-c are in harmony with their experimental results and/or structurally related reported ones. Cytotoxicity of the target hydrazides 6a-c has been evaluated using human pancreatic cancer cells (AsPC1 and SW1990). The hydrazides 6a-c displayed a significant in vitro cytotoxic effect against both the pancreatic cancer cells AsPC1 (concentration that inhibits 50% cell viability, IC50: 3.42 +/- 0.41 mu M for 6a) and SW1990 (IC50: 22.42 +/- 1.40 mu M for 6a). The superior binding energy resulting from the in silico molecular docking approach of the hydrazide 6a indicates its greater affinity towards the receptor (binding energy: -8.63 kcal mol(-1) and IC50: 475.05 nM). Thus, the hydrazide 6a could serve as a new lead for the development of anticancer agents.
A reaction mechanism is the microscopic path by which reactants are transformed into products. Each step is an elementary reaction. In my other articles, you can also check out more blogs about 5326-23-8. Category: thiazines.
Reference:
Thiazine – an overview | ScienceDirect Topics,
,Thiazine | C4H5NS – PubChem