Design, Synthesis and Spectroscopic Characterizations of Medicinal Hydrazide Derivatives and Metal Complexes of Malonic Ester

2021 ◽  
Vol 18 ◽  
Author(s):  
Sajidah Parveen ◽  
Hafiza Ammara Naseem ◽  
Habib Ur Rehman Shah ◽  
Khalil Ahmad ◽  
Tariq Aziz ◽  
...  

Background: A new series of malonic acid-based hydrazide derivatives (BPMPDH, 2HPMPDH, 3HPMPDH, 4HPMPDH, DMPDH) are successfully synthesized by the reaction of malonic ester hydrazide with various substituted aldehydes like salicylaldehyde, benzaldehyde, 4-hydroxy benzaldehyde, 3-hydroxy benzaldehyde and formaldehyde) Methods: metal complexes of prepared hydrazide derivatives were prepared using metals like Cu+2, Zn+2 and Ni+2 via a mild, efficient and convenient method. Newly synthesized compounds were characterized by IR, NMR (1H & 13C), UV/VIS and mass spectrometry. The presence of –C=N- peak at 1600-1700 cm-1 with the absence of NH2 peak at 3500 cm-1 in FTIR spectra. In 1HNMR peak at, 11.00-13.00 ppm for –OH protons and 7.00-9.50 ppm for –NH verified the synthesis of new hydrazide derivatives. The presence of a C-OH sharp peak at 180-190 ppm, a C=O peak at 160-170 ppm and a C=N peak at 140-150 ppm confirmed synthesis. In mass spectra, the molecular ion peaks at 308 m/z, 340 m/z and 156 m/z confirmed synthesis. Synthesized compounds have also been analyzed for their antioxidant, antibacterial, antifungal, chymotrypsin and tyrosinase inhibition activities Result and Conclusion: The results revealed that the 2HPMPDH, 3HPMPDH, 4HPMPDH and their Cu+2 and Zn+2 metal complexes showed more successful inhibition against standard drugs, based on structure activity relationship.

2019 ◽  
Vol 31 (12) ◽  
pp. 2740-2744
Author(s):  
Anil Verma ◽  
Vinod Kumar ◽  
Ramesh Kataria ◽  
Joginder Singh

Eleven acetohydrazide linked pyrazole derivatives were designed and synthesized via condensation of acetohyadrazide with different substituted formyl pyrazole derivatives under mild reaction conditions. Synthesized compounds were characterized on the basis of IR, NMR (1H & 13C) and mass spectrometry. The antimicrobial activities of all the compounds were screened against four bacterial and two fungal strains. Among the synthesized compounds, three compounds viz. 6b, 6c and 6d were found as efficient antimicrobial agents in reference to the standard drugs viz. ciprofloxacin and amphotericin-B. Further, structure-activity relationship (SAR) study revealed that electron-withdrawing group enhances the antimicrobial potential of synthesized derivatives as compared to other groups present in the ring. Hence, among compounds 6b-c, compound 6d could be explored further against other microbes to prove its vitality.


2016 ◽  
Vol 71 (9) ◽  
pp. 953-958 ◽  
Author(s):  
Guiqing Xu ◽  
Shen Mao ◽  
Longfei Mao ◽  
Yuqin Jiang ◽  
Peng Zhang ◽  
...  

AbstractIn order to find novel bioactive compounds with significant antifungal activities, a series of novel 1,4-disubstituted 1,2,3-triazoles containing an indole ring via CuCl2/Zn-catalyzed Huisgen cycloaddition were designed, synthesized, and characterized. Antifungal activity against colletotrichum capsici and cotton physalospora pathogens of all the prepared compounds was evaluated, and the test results indicated that these compounds, especially 4g and 4h, showed significant inhibitory effects for fungi. All the synthesized compounds have been characterized by IR, NMR, and high-resolution mass spectra experiments. The preliminary structure activity relationship is also discussed in this paper.


2020 ◽  
Author(s):  
Jie Cheng ◽  
Yuchen Tang ◽  
Baoquan Bao ◽  
Ping Zhang

<p><a></a><a></a><a></a><a><b>Objective</b></a>: To screen all compounds of Agsirga based on the HPLC-Q-Exactive high-resolution mass spectrometry and find potential inhibitors that can respond to 2019-nCoV from active compounds of Agsirga by molecular docking technology.</p> <p><b>Methods</b>: HPLC-Q-Exactive high-resolution mass spectrometry was adopted to identify the complex components of Mongolian medicine Agsirga, and separated by the high-resolution mass spectrometry Q-Exactive detector. Then the Orbitrap detector was used in tandem high-resolution mass spectrometry, and the related molecular and structural formula were found by using the chemsipider database and related literature, combined with precise molecular formulas (errors ≤ 5 × 10<sup>−6</sup>) , retention time, primary mass spectra, and secondary mass spectra information, The fragmentation regularities of mass spectra of these compounds were deduced. Taking ACE2 as the receptor and deduced compounds as the ligand, all of them were pretreated by discover studio, autodock and Chem3D. The molecular docking between the active ingredients and the target protein was studied by using AutoDock molecular docking software. The interaction between ligand and receptor is applied to provide a choice for screening anti-2019-nCoV drugs.</p> <p><b>Result</b>: Based on the fragmentation patterns of the reference compounds and consulting literature, a total of 96 major alkaloids and stilbenes were screened and identified in Agsirga by the HPLC-Q-Exactive-MS/MS method. Combining with molecular docking, a conclusion was got that there are potential active substances in Mongolian medicine Agsirga which can block the binding of ACE2 and 2019-nCoV at the molecular level.</p>


2018 ◽  
Author(s):  
Zhiwu An ◽  
Fuzhou Gong ◽  
Yan Fu

We have developed PTMiner, a first software tool for automated, confident filtering, localization and annotation of protein post-translational modifications identified by open (mass-tolerant) search of large tandem mass spectrometry datasets. The performance of the software was validated on carefully designed simulation data. <br>


2020 ◽  
Vol 17 (7) ◽  
pp. 840-849
Author(s):  
Mahendra Gowdru Srinivas ◽  
Prabitha Prabhakaran ◽  
Subhankar Probhat Mandal ◽  
Yuvaraj Sivamani ◽  
Pranesh Guddur ◽  
...  

Background: Thiazolidinediones and its bioisostere, namely, rhodanines have become ubiquitous class of heterocyclic compounds in drug design and discovery. In the present study, as part of molecular design, a series of novel glitazones that are feasible to synthesize in our laboratory were subjected to docking studies against PPAR-γ receptor for their selection. Methods and Results: As part of the synthesis of selected twelve glitazones, the core moiety, pyridine incorporated rhodanine was synthesized via dithiocarbamate. Later, a series of glitazones were prepared via Knovenageal condensation. In silico docking studies were performed against PPARγ protein (2PRG). The titled compounds were investigated for their cytotoxic activity against 3T3-L1 cells to identify the cytotoxicity window of the glitazones. Further, within the cytotoxicity window, glitazones were screened for glucose uptake activity against L6 cells to assess their possible antidiabetic activity. Conclusion: Based on the glucose uptake results, structure activity relationships are drawn for the title compounds.


2018 ◽  
Vol 17 (6) ◽  
pp. 448-457 ◽  
Author(s):  
Xia Huang ◽  
Tie Chen ◽  
Rong-Bi Han ◽  
Feng-Yu Piao

Background & Objective: A series of novel 3-Substituted-1,3,4,5-Tetrahydro-2H-benzo [b] azepine-2-one Derivatives (4, 5, 7, 10, 12, 5a-j, 8a-e) were synthesized from 1,2,3,4-Tetrahydro-1- naphthalenone. The structures of these compounds were confirmed by IR, 1H NMR, 13C NMR, MASS spectra and elemental analysis. Their anticonvulsant activity was evaluated by the maximal electroshock (MES) test, subcutaneous pentylenetetrazol (scPTZ) test, and their neurotoxicity was evaluated by the rotarod neurotoxicity test. Compound 4 showed the maximum anticonvulsant activity against the maximal electroshock test (ED50=26.4, PI =3.2) and against the subcutaneous pentylenetetrazol test (ED50=40.2, PI =2.1). Conclusion: Possible structure-activity relationship was discussed.


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