629-13-0Relevant articles and documents
Design of new bis-triazolyl structure for identification of inhibitory activity on COVID-19 main protease by molecular docking approach
Singh, Gurjaspreet,Pawan,Mohit,Diksha,Suman,Priyanka,Sushma,Saini, Anamika,Kaur, Amarjit
, (2021/11/24)
In the rapidly growing COVID-19 pandemic, designing of new drugs and evaluating their inhibitory action against main targets of corona virus could be an effective strategy to accelerate the drug discovery process and their efficacy towards corona virus disease. Herein, we design new bis-triazolyl probe for an investigation of inhibitory activity towards COVID-19 main protease by Molecular docking approach. The formulated compound has been thoroughly characterized by elemental analysis, NMR (1H and 13C) and complete structure elucidation was achieved via X-ray crystallography. Docking study reveals that newly synthesized compound confers good inhibitory response to COVID-19 main protease as supported by calculated docking score and binding energy. Strong hydrogen bonding and hydrophobic interactions of the newly synthesized compound with several important amino acids of the main protease also helps to explain the potency of the compound to inhibit the main protease. We hope that the present study would help the researcher in the field of Medicinal chemistry and to develop potential drug against the novel corona virus.
Synthesis of glycidyl-5-(carboxyethyl-1H-tetrazole)polymer and 1,2-bis(5-carboxyethyl-1H-tetrazolyl)ethane as polymeric precursor
Betzler, Franziska M.,Klapoetke, Thomas M.,Sproll, Stefan M.
, p. 509 - 514 (2013/02/25)
The synthesis of the nitrogen-rich glycidyl-5-(carboxyethyl-1H-tetrazole) polymer (4) by the reaction of glycidyl azide polymer (GAP) and ethyl cyanoformate (2) is described. Moreover, the polymer precursor 1,2-bis(5-carboxyethyl-1H-tetrazolyl)ethane (3), containing two tetrazole moieties, was obtained by reacting compound 2 and 1,2-diazidoethane (1). The substances were characterized by using vibrational spectroscopy (IR), mass spectrometry, as well as multinuclear NMR spectroscopy. Compound 3 was additionally characterized by single-crystal X-ray diffraction measurements. The thermal stability of 3 was determined by differential scanning calorimetry, which reveals that this compound is a highly stable molecule. Synthesis of highly thermally stable energetic nitrogen-rich polymers incorporating tetrazole heterocycles and the corresponding polymer precursor is reported. Complete structural and spectroscopic characterization including IR and multinuclear NMR spectroscopy and mass spectrometry, as well as single-crystal X-ray diffraction analysis of 1,2-bis(5-carboxyethyl-1H-tetrazolyl)ethane, was accomplished. Copyright
Synthesis and evaluation of homo-bivalent GnRHR ligands
Bonger, Kimberly M.,van den Berg, Richard J.B.H.N.,Heitman, Laura H.,IJzerman, Ad P.,Oosterom, Julia,Timmers, Cornelis M.,Overkleeft, Herman S.,van der Marel, Gijsbert A.
, p. 4841 - 4856 (2008/03/12)
G protein coupled receptors (GPCRs) are important drug targets in pharmaceutical research. Traditionally, most research efforts have been devoted towards the design of small molecule agonists and antagonists. An interesting, yet poorly investigated class of GPCR modulators comprise the bivalent ligands, in which two receptor pharmacophores are incorporated. Here, we set out to develop a general strategy for the synthesis of bivalent compounds that are projected to bind to the human gonadotropin-releasing hormone receptor (GnRHR). Our results on the dimerisation of a known GnRHR antagonist, with as key step the Huisgen 1,3-cycloaddition, and their ability to bind to and antagonize GnRH-induced GnRHR stimulation, are presented here.
