4-(5-Chlorothiophen-2-yl)-1,2,3-selenadiazole

In the title compound, C6H3ClN2SSe, the selenadiazole and chlorothiophene rings are almost coplanar [dihedral angle = 5.24 (15)°]. In the crystal, C—H...N interactions link the molecules into chains extending along the b-axis direction. C—H...π interactions also occur

(-)-Tubifolidine as strychnos indole alkaloid: Spectroscopic charactarization (FT-IR, NMR, UV-Vis), antioxidant activity, molecular docking, and DFT studies

Strychnos indole alkaloids, which include tubifolidine (2) and are an important group of complex and interesting natural compounds as bio-actives, antioxidants as well as ABCDE ring system. Four different procedures have been employed for the tubifolidine: (i) spectroscopic characterization; (ii) antioxidant activity; (iii) molecular docking, and (iv) DFT studies. The spectroscopic characterization of tubifolidine was performed by FT-IR, NMR, and UV-Vis techniques, and elemental analysis. The antioxidant activity was explored by the DPPH method and molecular docking was used to enlighten the possible interaction of the tubifolidine with the topoisomerase receptor. The DFT/B3LYP/6-311 ++G(df,pd) level was used for geometry optimization, structure verification and to calculate the reactivity descriptors of tubifolidine. Besides, TD-DFT/B3LYP level was used to evaluate the electronic spectra and main excitations: the results revealed that the observed peak at 292 and 254 nm were mainly associated with n -> F* and F -> F* transitions, and a bit a -> F*. Besides, the n -> F* and F -> F* transitions in the ground state con-tributed to the lowering stability of tubifolidine. FMO analysis displayed that the electro-donating power was dominant over the electroaccepting capability of tubifolidine. (c) 2021 Elsevier B.V. All rights reserved.Scientific and Technological Research Council of Turkey (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [112T503]; Sivas Cumhuriyet University Scientific Research Projects Department [CUBAP: E GT-090]We are grateful to the Scientific and Technological Research Council of Turkey (TUBITAK Project No.112T503) for financial sup-port and by the Sivas Cumhuriyet University Scientific Research Projects Department (Project No: CUBAP: E GT-090) . All calculations have been carried out at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure)

Carbazole derivatives: Synthesis, spectroscopic characterization, antioxidant activity, molecular docking study, and the quantum chemical calculations

A various carbazole derivativeswere synthesized for the synthesis 2,3-Dihydro-1H-carbazol-4(9H)-one O-acetyl oxime (3), ethyl 2-(2,3,4,9-tetrahydrospiro[carbazole-1,2'-[1,3]dithiolane]-2-yl)acetate (5), 2- hydroxyethyl {2,3,4,9-tetrahydrospiro[1H-carbazole-1,2'[1,3]dithiolane-4-one]-2-yl}-acetamide (7). These products (3, 5, and 7) were characterized by the spectroscopic techniques (IR, H-1 NMR, C-13 NMR and elemental analysis). Then, the observed FT-IR and NMR peaks of the studied compounds were compared with the calculated values. The FMO analyses disclosed that the (5) would prefer intermolecular interactions more than intramolecular interactions because of its higher energy gap. NBO analyses displayed that the n ->Pi* and Pi ->Pi* interactionswere responsible for the lowering of the stabilization energy. Themolecular docking studies showed that (5) exhibited highest binding affinitywith the human glutathione reductase at binding site (-7.21 kcal/mol). Also, the antioxidant activities were investigated using the CUPRAC method, and TEAC coefficient implied that compound (3) have an antioxidant property. In addition, docking calculations of the compound (3), (5), and(7) were performed on bacterial tyrosinase enzyme and human glutathione reductase protein. (C) 2021 Elsevier B.V. All rights reserved.Scientific and Technological Research Council of Turkey, Turkey (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [112T503]; Sivas Cumhuriyet University Scientific Research Projects Department, Turkey [CUBAP: EGT-090]We are grateful to Scientific and Technological Research Council of Turkey, Turkey (TUBITAK Project No.112T503) for financial support and by the Sivas Cumhuriyet University Scientific Research Projects Department, Turkey (Project No: CUBAP: EGT-090). All calculations have been carried out at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure)

Crystal structure of 1-((1E)-{(E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazin-1-ylidene}methyl)naphthalen-2-ol

The complete molecule of the title compound, C22H16N2O2, is generated by a crystallographic inversion centre at the mid-point of the central N—N bond. Two intramolecular O—H...N hydrogen bonds occur

Synthesis of thiophene derivatives: Substituent effect, antioxidant activity, cyclic voltammetry, molecular docking, DFT, and TD-DFT calculations

The efficient pathway 6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate derivatives have been synthesized. Due to the promising biochemical reactivity, the bioactive agent synthesis in the frame of the thiophene moiety is one of the main objectives of the contemporary scientific disciplines. The structures of all the presently synthesized compounds were confirmed using spectroscopic methods (UV–vis, FT-IR, 1H NMR, 13C NMR). The cyclic voltammetry (CV) of three compounds (1-3) was performed using a bare ITO electrode and a Nafion modified ITO (Indium Tin Oxide) electrode. The antioxidant properties of these compounds were explored by the CUPRAC method and TEAC (Trolox equivalent total antioxidant capacity) coefficients revealed that the antioxidant capacity of the compounds was ranking as follows: compound 2 (C-2) > compound 3 (C-3) > compound 1 (C-1). The docking studies displayed that compound 1 was the most active compound against Escherichia coli thymidylate synthase (TS). The TD-DFT calculations displayed that two observed peaks on the UV–vis spectra of the thiophenes were related to the n? ?* and ?? ?* transitions. Also, NBO (Natural Bond Orbital) analysis indicated that the resonance interactions (n? ?* and ?? ?*) in the ground state of all compounds had an essential role in the decreasing of the stabilization energy. The antioxidant activity and molecular docking results were supported by the electrodonating power and hardness indexes in addition to the NBO results. © 2022112T503; Sivas Cumhuriyet Üniversitesi: EĞT-090; Türkiye Bilimsel ve Teknolojik Araştirma Kurumu, TÜBITAKWe are grateful to the Scientific and Technological Research Council of Turkey (TUBITAK Project No. 112T503 ) for financial support and by the Sivas Cumhuriyet University scientific research projects department (Project No: CUBAP: EĞT-090 ). All calculations have been carried out at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure)