Chemical composition and antimicrobial activity of essential oils from Centaurea appendicigera and Centaurea helenioides

The chemical components and antimicrobial activity of the essential oils from Centaurea appendicigera C. Koch and Centaurea helenioides Boiss, two different endemic members of the genus Centaurea L. (Asteraceae), were studied. The essential oils of air-dried C. appendicigera and C. helenioides were obtained by hydrodistillation in a Clevenger-type apparatus and analyzed by GC-MS. Forty-five and fifty-one components were identified in the essential oils of C. appendicigera and C. helenioides, respectively, and the main components of these taxa were found to be ?-caryophyllene (17.5) from C. appendicigera and caryophyllene oxide (18.2) from C. helenioides. The antimicrobial activity of the isolated essential oil of the plants was also investigated, and demonstrated moderate antibacterial activity against Gram-positive, Gram-negative bacteria, and yeast-like fungi. © 2009 Informa UK Ltd.Karadeniz Teknik ÜniversitesiThis study was supported by grants from Karadeniz Technical University and State Planning Agency (DPT) of Turkey

Structural, spectral, bioactivity, antioxidant and molecular docking (with SARS-CoV-2) analyses on a new synthesized thiosemicarbazide derivative

Spectroscopic characterization of theN'-(4-nitrophenylcarbonothioyl) nicotinohydrazide molecule has been studied using both experimental (X-ray diffraction and IR spectroscopy) and quantum mechanical methods. The tautomeric energetic analysis, structural optimization parameters (bond lengths and angles), vibrational wavenumbers, UV-Vis. parameters, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) analyses and Molecular Electrostatic Potential (MEP) surface have been calculated by using DFT/B3LYP method with 6-311++G(2d,2p) level of theory to compare with the experimental results. The radical scavenging activity of the synthesized new compound was evaluated using three different test methods. For this purpose, 2,2'-azino-bis- (3-ethylbenzothiazoline-6-sulfonate) (ABTS), N,N-dimethyl-p-phenylenediamine (DMPD) and 2,2-Diphenyl-1-picrylhydrazyl (DPPH) radical scavenging activity tests has been done.The pharmacokinetic, physicochemical, and toxicity properties have been defined by using drug-likeness and in silico ADMET studies. The interaction characterization with SARS-CoV-2 main protease (Mpro) of the title compound has been investigated via the help of a molecular docking study

New Pyridine Derivatives As Antiurease Inhibitors: Synthesis and Their Evaluation For Antimicrobial Activities

WOS: 0004036308000016-Morpholin-4-ylpyridin-3-amine (3) gathered starting from morpholine by two steps was converted into the corresponding arylidenehydrazides through the reaction with several aromatic aldehydes. The treatment of compound 3 with phenylisothiocyanate generated N-(6-morpholin-4-ylpyridin-3-y1)-N-phenylthiourea (6). The synthesis of 1,3-thiazolidine (7) and 1,3-thiazole derivatives was performed from the reaction of 6 with 4-chlorophenacyl bromide and ethyl bromoacetate, respectively. All synthesized compounds were inspected for their antimicrobial and antiurease activites.Giresun University, Scientific Research Project Unit (GUBAPB) [FEN-BAP-A-140316-31]The authors thanks to Giresun University, Scientific Research Project Unit (GUBAPB) for financial support of FEN-BAP-A-140316-31 and Jasemin

Anticancer and antiangiogenesis activities of novel synthesized 2-substituted benzimidazoles molecules

AKKAN, TAMER/0000-0002-9866-4475WOS: 000489111500005In this study, novel 2-substituted benzimidazoles molecules having triazole, thiadiazole, and oxadiazole rings were synthesized and were evaluated by anticancer, antioxidant/oxidant status, genotoxicity, and antiangiogenesis assays. Anticancer activity of the compounds was determined by MTT (0.5, 5, and 50 mu g/mL) and lactate dehydrogenase (LDH) release assays against human prostate and breast cancer cells. Oxidative status of cells was elicited by total oxidative stress and total antioxidant capacity methods. Chick chorioallantoic membrane assay was used to evaluate the antiangiogenic activity. Genotoxicity was evaluated by the sister chromatid exchange (SCE) and micronucleus (MN) tests in lymphocyte cultured human blood. Our results showed that some of the compounds synthesized had significant antiproliferative activity against both cancer cell lines (between 4.54 +/- 0.35 and 20.17 +/- 3.15 mu g/mL), with higher inhibition of the breast cancer, and caused inhibition of LDH release with a linear correlation to MTT results. Moreover, the 5 mu g/mL dose of these molecules led to an increase in antioxidant levels. Compounds had antiangiogenic effectiveness in a dose-dependent manner. Additionally, all of the compounds did not affect SCE and MN levels compared to controls. In conclusion, these newly synthesized molecules can be a resource of new anticancer agents with their nongenotoxic, antiproliferative, and antiangiogenic properties

Synthesis, Antioxidant and Antiurease Activities of Some New 5,6-dichloro-2-(4-fluorobenzyl)-1H-benzimidazolle Derivatives Containing Furan, Oxadiazole, Triazole and Thiadiazole Moieties

WOS: 000480359800010Background: Benzimidazoles and its derivatives have been attracting interest for many years because of their biological activities. Benzimidazoles containing different heterocyclic moieties have wide range of biological activities such as antimicrobial, antioxidant, anticancer, antiviral, etc. Methods: In this study, some benzimidazole derivatives containing furan, oxadiazole, triazole and thiadiazole moieties have been synthesized and then evaluated for their antioxidant and antiurease activities. Results: The results showed that all the tested benzimidazoles indicated remarkable urease inhibitory potentials with IC50 values ranging between 0.303 +/- 0.03 to 0.591 +/- 0.08 mu M. Conclusion: In conclusion, synthesized benzimidazole derivatives showed good antioxidant and antiurease activities. Heterocyclic groups on benzimidazole nucleus enhance the activities.Giresun UniversityGiresun University [FEN-BAP-A-25041437]This study was supported by Giresun University Project No: FEN-BAP-A-25041437

Structural, spectral, bioactivity, antioxidant and molecular docking (with SARS-CoV-2) analyses on a new synthesized thiosemicarbazide derivative

878-894Spectroscopic characterization of the N'-(4-nitrophenylcarbonothioyl) nicotinohydrazide molecule has been studied using both experimental (X-ray diffraction and IR spectroscopy) and quantum mechanical methods. The tautomeric energetic analysis, structural optimization parameters (bond lengths and angles), vibrational wave numbers, UV-Vis. parameters, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) analyses and Molecular Electrostatic Potential (MEP) surface have been calculated by using DFT/B3LYP method with 6-311++G(2d,2p) level of theory to compare with the experimental results. The radical scavenging activity of the synthesized new compound has been evaluated using three different test methods. For this purpose, 2,2'-azino-bis-(3- ethylbenzothiazoline-6-sulfonate) (ABTS), N,N-dimethyl-p-phenylenediamine (DMPD) and 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging activity tests has been done. The pharmacokinetic, physicochemical, and toxicity properties have been defined by using drug-likeness and in silico ADMET studies. The interaction characterization with SARS-CoV-2 main protease (Mpro) of the title compound has been investigated via the help of a molecular docking study

Synthesis, Antioxidant, and Antibacterial Activities of Some New 2-(3-fluorobenzyl)-1H-benzimidazole Derivatives

WOS: 000446835800021A new series of 2-(3-fluorobenzyl)-1H-benzimidazole derivatives containing Schiff base, 1,3,4-oxadiazole, thiosemicarbazide, and 1,3,4-thiadiazole moiety was synthesized. All the synthesized compounds were investigated for their antioxidant and antibacterial activities.Giresun UniversityGiresun University [FEN-BAP-A-25041437]This study was supported by Giresun University Project no: FEN-BAP-A-25041437

Design, synthesis and molecular modelling studies of some pyrazole derivatives as carbonic anhydrase inhibitors

Supuran, Claudiu/0000-0003-4262-0323; Ece, Abdulilah/0000-0002-3087-5145WOS: 000520863700001PubMed: 31797703In this study, newly synthesised compounds 6, 8, 10 and other compounds (1-5, 7 and 9) and their inhibitory properties against the human isoforms hCA I and hCA II were reported for the first time. Compounds 1-10 showed effective inhibition profiles with K-I values in the range of 5.13-16.9 nM for hCA I and of 11.77-67.39 nM against hCA II, respectively. Molecular docking studies were also performed with Glide XP to get insight into the inhibitory activity and to evaluate the binding modes of the synthesised compounds to hCA I and II. More rigorous binding energy calculations using MM-GBSA protocol which agreed well with observed activities were then performed to improve the docking scores. Results of in silico calculations showed that all compounds obey drug likeness properties. The new compounds reported here might be promising lead compounds for the development of new potent inhibitors as alternatives to classical hCA inhibitors