Filtry
wszystkich: 1007
wybranych: 900
Wyniki wyszukiwania dla: MOLECULAR STRUCTURE
-
Comparative molecular modelling of biologically active sterols
PublikacjaMembrane sterols are targets for a clinically important antifungal agent – amphotericin B. The relatively specific antifungal action of the drug is based on a stronger interaction of amphotericin B with fungal ergosterol than with mammalian cholesterol. Conformational space occupied by six sterols has been defined using the molecular dynamics method to establish if the conformational features correspond to the preferential interaction...
-
Molecular picture of hydroxide anion hydration in aqueoussolutions studied by FT-IR ATR spectroscopy
PublikacjaHydratacja anionu hydroksylowego w wodnych roztworach wodorotlenków metali alkalicznych (LiOH, NaOH, KOH) została zbadana metodą spektroskopii oscylacyjnej FT-IR całkowitego wewnętrznego odbicia (ATR). Widma oscylacyjne wody dostarczają cennych informacji na temat stanu strukturalnego cząsteczek wody w sferach hydratacyjnych, wynikających ze sprzężeń oscylatorów w układzie. Wykazano, że drganie normalne rozciągające cząsteczki...
-
Conformational studies of [Nphe5]SFTI-1 by means of 2D NMR spectroscopy in conjunction with molecular dynamics calculations
Publikacja -
Arbutin: Isolation, X-ray structure and computional studies
PublikacjaArbutin, an active component originated from Serratula quinquefolia for skin-whitening use and treating skin related allergic inflammation, was characterized by microanalysis, FTIR, UV-Vis, multinuclear NMR spectroscopy, and single crystal X-ray diffraction method. The geometries of the studied compound were optimized in singlet states using the density functional theory (DFT) method with B3LYP functional. Electronic spectra were...
-
The synthesis and structure of a potential immunosuppressant: N-mycophenoyl malonic acid dimethyl ester
PublikacjaThe synthesis of a potential immunosuppressant, i.e. dimethyl ester of N-mycophenoyl malonic acid was optimized in the reaction of mycophenolic acid (MPA) with amino malonic dimethyl ester in the presence of propanephosphonic anhydride (T3P) as a coupling reagent. The structural properties of the obtained MPA derivative were investigated by NMR, MS and single crystal X-ray diffraction methods. Theoretical considerations of conformational...
-
Synthesis, structure, DNA binding and anticancer activity of mixed ligand ruthenium(II) complex
PublikacjaIn order to obtain a potential chemotherapeutic which is not affected on the normal BALB/3T3 cell line, a new arene ruthenium(II) complex {[RuCl(L1)(η6-p-cymene)]PF6}2 · H2O has been synthesized by a direct reaction of precursor, [{(η6-p-cymene)Ru(μ-Cl)}2Cl2], with N,N-chelating ligand (L1 - 2,2′-bis(4,5-dimethylimidazole). The compound has been fully characterized by elemental analysis, X-ray diffraction, IR, UV–Vis and 1H, 13C...
-
Structure and electrochemical behaviour of 4,7-diazaheptyl-trimethoxy-silane and vinyl-trialkoxy-silane adsorbed at silver surface
Publikacja -
Synthesis, crystal structure and cytotoxic activity of ruthenium(II) piano-stool complex with N,N-chelating ligand
PublikacjaA mononuclear compound of the general formula [(η6-p-cymene)RuIICl(2,2′-PyBIm)]PF6 has been synthesized from a bidentate N,N-donor ligand, viz. 2,-(2′-pyridyl)benzimidazole (2,2′-PyBIm) and the corresponding chloro-complex [(η6-p-cymene)Ru(μ-Cl)Cl]2 (precursor). The isolated coordination compound was characterized by IR, UV–vis and 1H, 13C NMR spectroscopies. The single crystal X-ray analysis of the complex reveals that the asymmetric...
-
Cobalt(II) and Cobalt(III) Tri‐tert‐butoxysilanethiolates. Synthesis, Properties, Crystal and Molecular Structures of [Co{μ‐SSi(OBut)3}{SSi(OBut)3}(NH3)]2 and [Co{SSi(OBut)3}2(NH3)4][SSi(OBut)3] Complexes
PublikacjaThe heteroleptic neutral tri‐tert‐butoxysilanethiolate of cobalt(II) incorporating ammonia as additional ligand (1) has been prepared by the reaction of a cobalt(II) ammine complex with tri‐tert‐butoxysilanethiol in water. Complex 1, dissolved in hexane, undergoes oxidation in an ammonia saturated atmosphere to the ionic cobalt(III) compound 2. Molecular and...
-
In silico assessment and sonochemical synthesis of 2-alkynyl 3-chloropyrazines as prospective ligands for SARS-CoV-2
PublikacjaThe recent global pandemic caused by COVID-19 has triggered an intense effort worldwide towards the development of an effective cure for this disease. In our effort we have explored the 2-alkynyl substituted 3-chloropyrazine framework as a potential template for the design of molecules for this purpose. Our strategy was supported by the in silico studies of representative compounds to assess their binding affinities via docking...
-
Structural, physicochemical and anticancer study of Zn complexes with pyridyl-based thiazolyl-hydrazones
PublikacjaThiazolyl-hydrazones (THs) exhibit a wide spectrum of biological activity that can be enhanced by complexation with various metal ions. Zn(II) complexes with α-pyridine-1,3-TH ligands may represent an alternative to the standard platinum-based chemotherapeutics. In addition, they show photoluminescence properties and thus can be regarded as multifunctional materials. In this study, we synthesized and characterized three neutral...
-
Novel molecules containing structural features of NSAIDs and 1,2,3-triazole ring: Design, synthesis and evaluation as potential cytotoxic agents
PublikacjaFor the first time the template containing structural features of more than one NSAIDs and the 1,2,3-triazole ring was explored for the identification of potential cytotoxic agents. These new and complex molecules were predicted to be effective inhibitors of PDE4B by molecular modelling studies in silico. The multi-step synthesis of these compounds were carried out starting from the well-known drug nimesulide and involved the use...
-
Synthesis, spectroscopy and computational studies of some biologically important hydroxyhaloquinolines and their novel derivatives
PublikacjaA series crystalline compounds of methyl and phosphinyl derivatives of 2-methylquinolin-8-ol (1a) and related 5,7-dichloro-2-methylquinolin-8-ol (1b) were quantitatively prepared and characterized by microanalysis, IR, UV-vis and multinuclear NMR spectroscopy. Five of them have been characterized by single crystal X-ray diffraction method. The known compounds, 8-methoxy-2-methylquinoline (2a) and 8-methoxyquinoline (2d), were synthesised...
-
Theoretical calculation of pKas of phosphoric (V) acidin the polarisable continuum and cluster-continuum models
PublikacjaW pracy oceniono dokładność modelu polaryzowalnego kontinuum (PCM) i mieszanego modelu klaster-kontinuum do przewidywania wartości trzech kolejnych stałych dysocjacji kwasu fosforowego (V). Obliczenia PCM na poziomie MP2/6-31+G(d,p) odtwarzają wartość pierwszego pKa z rozsądną niepewnością, jednak wartości kolejnych pKa obarczone są bardzo dużym błędem, nawet po podniesieniu poziomu teorii do metody zespolonej G3B3. Dopiero obliczenia...
-
ATR FT-IR H2O spectra of acidic aqueous solutions. Insights about proton hydration
PublikacjaW artykule podjęto próbę ilościowej analizy widm oscylacyjnych H2O w wodnych roztworach kwasów. Widma H2O dostarczają głównie informacji o stanie strukturalnym cząsteczek wody, wynikającym ze sprzężeń oscylatorów w układzie. Są jednak znacznie trudniejsze w interpretacji niż widma HDO. Widma wodnych roztworów kwasów jednoprotonowych (HCl, HClO4, HPF6) zmierzono posługując się spektroskopią FT-IR w technice osłabionego wewnętrznego...
-
The bioactivity studies of drug-loaded mesoporous silica-polydimethylsiloxane xerogels using FTIR and SEM/XEDS
Publikacja -
Sonochemical synthesis of rosuvastatin based novel 3-methyleneisoindolin-1-one derivatives as potential anticancer agents
Publikacja -
Novel molecules containing structural features of NSAIDs and 1,2,3-triazole ring: Design, synthesis and evaluation as potential cytotoxic agents
Publikacja -
Photophysical and theoretical studies of diphenylacetylene derivatives with restricted rotation
Publikacja -
Spectroscopic and quantum chemical study of phthalocyanines with 1,4,7-trioxanonyl moieties
Publikacja -
Synthesis, characterization and photophysical properties of novel 5,7-disubstituted-1,4-diazepine-2,3-dicarbonitriles
Publikacja -
Crystallographic and spectroscopic studies of 5-arylidene-2-amino-imidazol-4-ones
Publikacja -
Crystallographic studies of (Z) and (E) isomers of 2-amino-5-(2-chlorobenzylidene)-1-methyl-1H-imidazol-4(5H)-one
Publikacja -
Spectroscopic, thermal and equilibrium characterization of U(VI) ions sorption on inulin in the presence of phosphates
Publikacja -
Pyridylmethylsilanes as dicarboxyacid receptors: Experimental and theoretical study
Publikacja -
Experimental and quantum chemical evidences for C–H⋯N hydrogen bonds involving quaternary pyridinium salts and pyridinium ylides
Publikacja -
Deprotonation of N-phenacyl- and N-acetonyl-4-cyanopyridinium halides with 1,4-diazabicyclo[2,2,2]octane
Publikacja -
Kinetic studies of complexation reaction of polyoxaalkyl phosphates with Fe(III) in ethanol
Publikacja -
Kinetics and mechanism of the dehydrohalogenation of Ar2CHCX3 and Ar2CHCHX2 by strong N-bases
Publikacja -
Proton transfer reaction from some C–H acids to N-bases in polar aprotic solvents
Publikacja -
Studies on the complex formation between lactams and thiolactams of sparteine with copper(II) cation
Publikacja -
NMR study of the complexes of tris(oxaalkyl) borates with SbCl5
Publikacja -
Generation and stability of N-phenacyl-4-R-pyridinium ylides in silicon polypodands
Publikacja -
FTIR and NMR studies of bis(oxaalkyl) sulphates(IV) and their complexes with proton and some metal cations
Publikacja -
Solvent effects for proton transfer reaction from dimethyl(4-nitrophenyl)malonate to cis 1,2-bis(diethylaminomethyl)cyclohexane
Publikacja -
Kinetic and equilibrium studies of the proton and deuteron transfer reaction between bis(2,4-dinitrophenyl)methane and strong nitrogen bases in acetonitrile
Publikacja -
Proton transfer reactions from some diarylcyanomethanes to cis 1,2-bis(diethylaminomethyl)cyclohexane in acetonitrile
Publikacja -
The reaction heats and PM5 semiempirical studies of complexes formed between silicon podand and monovalent cations
Publikacja -
Studies of complexation of metal cations by tris(3,6-dioxaheptyl)amine in solution
Publikacja -
Potentiometric and AM1d studies of silicon podands—silver(I) complexes
Publikacja -
Potentiometric and AM1d studies of silicon and phosphorous podands-silver (I) complexes
Publikacja -
Kinetic and equilibrium studies of the reaction of 2,4-dinitrophenyl-2,4,6-trinitrophenylmethane with cryptands in acetonitrile
Publikacja -
15 N NMR and FTIR studies of 2,4-dinitroanilines and their salts
Publikacja -
B-podand complexes with sodium ions: the reaction heats and PM5 semiempirical calculation
Publikacja -
The reaction heats and PM5 semiempirical studies of complexes formed between silicon podand and Li+ cations
Publikacja -
FTIR, NMR and kinetic studies of proton transfer reactions from nitro-substituted diarylmethanes to N-bases with guanidine character
Publikacja -
Studies of the complex formation between some proton sponges and Cu(II) cations
Publikacja -
The reaction of substituted N-phenacyl-pyridinium bromides in the pyridine ring with DABCO and DBU in water and DMSO. Kinetics and DFT studies
Publikacja -
Potentiometric and AM1d studies of silicon and boron podands—silver (I) complexes
Publikacja -
Proton transfer reactions from NH acid to various N-bases in acetonitrile
Publikacja