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Öğe 2-(2,2-Dimethoxyethyl)-3-oxo-1,2,3,4,5,6-hexahydro-1,5-methano-7H- azocino[4,3-b]indole(INT UNION CRYSTALLOGRAPHY, 2007) Hoekelek, Tuncer; Sahin, Ertan; Uludag, Nesimi; Erdogan, Uemit IsikThe title compound, C18H22N2O3, consists of a tetracyclic ring system containing an azocino skeleton with a dimethoxyethyl group as a substituent. The benzene and five-membered rings are nearly coplanar, with a dihedral angle of 1.26 (8)degrees. In the crystal structure, intermolecular N-H center dot center dot center dot O hydrogen bonds link the molecules into chains parallel to the b axis.Öğe 3a,4,10,10b-tetrahydro-2H-furo[2,3-a]carbazol-5(3H)-one(INT UNION CRYSTALLOGRAPHY, 2007) Caylak, Nagihan; Hoekelek, Tuncer; Uludag, Nesimi; Patir, SueleymanThe asymmetric unit of the title compound, C14H13NO2, contains two independent molecules. In the indole ring system, the benzene and pyrrole rings are nearly coplanar, the dihedral angles being 0.48 (17) and 1.26 (17)degrees. The cyclohexenone and tetrahydrofuran rings have envelope conformations. In the crystal structure, intermolecular N - H center dot center dot center dot O hydrogen bonds link the molecules into supramolecular chains nearly parallel to the c axis.Öğe Advancing Pyrrole Synthesis through DDQ Catalysis: A Comprehensive Research Incorporating DFT, ADMT, and Molecular Docking Analysis(Wiley-V C H Verlag Gmbh, 2024) Serdaroglu, Goncaguel; Uludag, Nesimi; Uestuen, ElvanThe construction of pyrroles is an important heterocyclic group comprising many compounds with interesting properties that have led to numerous applications in various fields. We delineate a new synthetic method for the rapid construction of tree-substituted pyrroles from readily available ketoximes as starting materials and also a new mechanism and method has been proposed. It is presented that substituted pyrroles were efficiently synthesized in high yields (up to 81 % yield) through the cyclization reaction of starting ketoximes mediated by 2,3-dichlor-5,6-dicyanobenzoquinone (DDQ). Utilizing this protocol various pyrrole derivatives were synthesized from diethyl acetylene dicarboxylate (DEAD). We then developed the dehydrogenation reaction mechanism of this formation, also studied in detail, also all synthesized compounds were analyzed in detail by spectroscopic techniques (FT-IR, 1H NMR, 13CNMR) which were compared with the computational data estimated at B3LYP/6-311G** level. The thermochemical and electronic properties of the pyrroles were evaluated after optimizing and then confirming the equilibrium structures. ADMT scores were also considered to estimate/elucidate the possible bioavailability tendencies as well as the toxicity. In addition, the interactions of the optimized molecules were evaluated by molecular docking methods against BSA Bovine Serum Albumin and LIF Leukemia Inhibitory Factor. The results obtained from this study will ideally provide a fundamental source in contemporary drug design in terms of both the key electronic properties underlying the possible reactivity features and toxicity. The pyrrole compounds were synthesized and characterized by spectroscopic tools (FT-IR, NMR). The DFT computations were performed to predict possible reactivity directions and sites. The ADMT (Absorption distribution, metabolism, and toxicity) features were calculated to evaluate the possible pharmacokinetics and bioavailability as well as the harmful effect in both medicinal and environmental respects. The molecular Docking studies were applied to compounds.imageÖğe An efficient method for the azocino[4,3-b]indole framework of strychnos alkaloids: OFT investigations on the electronic and spectroscopic properties(Scientific Publ-India, 2019) Uludag, Nesimi; Serdaroglu, Goncagul; Colak, NakiTetracyclic 1,5-methanoazocino[4,3-b]indole (2) was achieved via a new synthetic approach for the synthesis of related strychnos alkaloids. These products embody the ABCD-ring system associated with the title alkaloids, as well as a one-pot construction of the ABCD ring system using tetrachloro-1,4-benzoquinone and tetrafluoro-1,4-benzoquinone, were involved as key steps. Also, the DFT-based quantum chemical calculations have been performed to evaluate the structural, electronic, and spectroscopic properties of the compound. PES (potential energy surface) scan revealed three stable conformers of the compound. The calculated FT-IR and NMR spectral data were compared with the corresponding observed values for the most stable conformer of the compound. Frontier Molecular Orbital analysis has revealed the chemical reactivity tendency and sites of the compound.Öğe An efficient studies on C-2 cyanomethylation of the indole synthesis: The electronic and spectroscopic characterization (FT-IR, NMR, UV-Vis), antioxidant activity, and theoretical calculations(Elsevier, 2022) Uludag, Nesimi; Serdaroglu, GoncagulThe direct cynamethylation with the development of catalyzed methodologies directed to 2-(cyanomethyl)indoles was reported by using tetrafluoro-1,4-benzoquinone (TFB) as the catalyst and it was synthesized in one step without protecting the indole N-H. Due to the plenty of synthesis indole moieties is currently the object of extensive investigations due to their biologically interesting role as the recognized block in many natural products and bioactive products. Moreover, the desired products were achieved in good yields. The antioxidant activity of the intermediates and the final product was explored by the DPPH method, and the results disclosed that the intermediate R2a and the final product could be used as promising agents in biomedicinal research. The structural and physicochemical properties of the intermediate and product indoles were enlightened by DFT calculations at B3LYP/6-311G(d,p) level, in the gas, CHCl3, methanol, and water environments. The TD-DFT calculations at the same level of theory were performed to compare with the recorded spectra of the studied compounds and to illuminate the possible electronic transitions (s(0) > s(n)) underlying the observed peaks. The NBO analyses of the compounds indicated that the n -> pi* and pi -> pi* interactions were a great portion of the lowering of the stabilization energy. The FMO analyses displayed that the intermediates and product, but the intermediate R2a mostly in all solvents, tended the electrodonating capability to the external molecular system. (C) 2021 Elsevier B.V. All rights reserved.Öğe An improved approach to the synthesis of tetrahydroindeno[1,2-d] imidazoles: DFT (FT-IR, NMR, NBO, FMO), ADMET, and drug-likeness studies(Elsevier B.V., 2025) Serdaroğlu, Goncagül; Uludag, Nesimi; Serin, SümeyyaA new entry into the synthesis of tetrahydroindeno[1,2-d]imidazole compounds 4a-c is based on the reactions isothiocyanate benzene 1 and substituted aniline 2 via condensation with 1H-indene-1,2,3-trione in a one-pot three-component. A wide variety of relevant tetrahydroindeno[1,2-d]imidazole derivatives were obtained with high yields ranging from 97 to 98 % with excellent yields. The synthesized compounds were determined using FT-IR, 1H NMR, 13C NMR, and elemental analysis methods. Moreover, the DFT calculations performed on 4a-c provide additional validations to the experimentally obtained data of the compounds, as well as useful insights on topics such as reactivity trends and physicochemical properties. In this context, in the initial stage, the conformational study was performed and minimum energy structures were determined for 4a-c. The subsequent stage included a comparative analysis of the electronic properties, reactivity tendencies, possible donor–acceptor interactions, and electrostatic surface properties of the mentioned compounds in gas, CHCl3, and DMSO environments. All FT-IR and NMR computations were performed at B3LYP/6–311++G** level for confirmation purposes. The ADMET “Adsorption-Distribution-Metabolism-Excretion-Toxicity”, drug-likeness, and physicochemical characteristics of compounds were evaluated to explore possible suitability for early-stage-drug-design research. © 2025 Elsevier B.V.Öğe Concise total synthesis of (+/-)-aspidospermidine and computational study: FT-IR, NMR, NBO, NLO, FMO, MEP diagrams(ELSEVIER SCIENCE BV, 2018) Serdaroglu, Goncagul; Uludag, NesimiAspidospermidine is a member of the compound class known as aspidospermaten-type alkaloids. Aspidospermidine is among the most highly sought aspidosperma alkaloid targets because it comprises the basic skeletal features of this family of natural products, particularly the complex and characteristic pentacyclic ABCDE framework. In this study, we used a new strategy developed to synthesize (+/-)aspidospermidine. The key steps involve a novel cyclization in a single step through an indoline substructure, leading to a versatile pentacyclic intermediate. The power of this concept has been demonstrated through the expedient, total syntheses of well-known alkaloid natural products including limaspermidine, vincadifformine, minovincine and cylindrocarine. Additionally, the PES scan has been performed to determine the stable conformers of the aspidospermidine compound at B3LYP/6-31G(d,p) level of theory in the gas phase and the stable conformers have been used to further analyses. The H-1 and C-1 NMR chemical shifts of the aspidospermidine compound have been observed by NMR spectroscopy and compared with the simulated by the GIAO (Gauge-Independent Atomic Orbital) approach. The vibrational modes determined by the FT-IR spectroscopy has been compared to the simulated vibrational modes of the aspidospermidine. The NBO analysis has been employed to elucidate the important intramolecular interactions causing the molecular stability and the optical properties of the aspidospermidine have been investigated by NLO analysis. The FMO analysis and MEP diagrams have been used to predict the physicochemical and quantum chemical properties being important to explore the chemical reactivity behavior of the aspidospermidine. (C) 2018 Elsevier B.V. All rights reserved.Öğe A DFT Investigation on the Structure, Spectroscopy (FT-IR and NMR), Donor-Acceptor Interactions and Non-Linear Optic Properties of (+/-)-1,2-Dehydroaspidospermidine(WILEY-V C H VERLAG GMBH, 2019) Uludag, Nesimi; Serdaroglu, GoncagulIn this study, (+/-)-1,2-Dehydroaspidospermidine was analyzed by elemental analysis, H-1 and C-13 NMR, and FT-IR spectra. Also, because the starting geometry is essential to evaluate the structural, electronic, and spectral properties of this compound, we used the potential energy surface (PES) scan by the B3LYP/6-31G(d,p) hybrid functional to determine the stable structures of the (+/-)-1,2-Dehydroaspidospermidine. Thus, three stable conformations of the compound were used in all of the electronic and spectroscopic simulations performed by the M06-2X, G96LYP, and B3LYP functionals at the 6-311++G(d,p) basis set in a vacuum and chloroform. After the observed and simulated FT-IR and NMR data were compared, the second order perturbative theory in the NBO (Natural Bond Orbital) basis was used to interpret the critical donor-acceptor interactions; the dominant contribution to the lowering of the second order energy for all conformers was the pi -> pi* and sigma -> pi* interactions. Also, we used both NLO (Non Linear Optic) and FMO (Frontier Molecular Orbital) analyses to investigate the non-linear optical property and the biochemical reactivity of the compound. The results of this work demonstrated that the compound has an available non-linear optical property (beta=6.62 x 10(-30) esu) that can be used in optoelectronic technology, and, besides, it has biological activity because of its strong intramolecular interactions.Öğe Ethyl 2-(9-methylsulfonyl-1-oxo-2,3,4,9-tetrahydro-1H-carbazol-2-yl)acetate(BLACKWELL PUBLISHING, 2007) Ozbey, Suheyla; Karayel, Arzu; Yilmaz, Ayhan; Uludag, NesimiThe title compound, C17H19NO5S, crystallizes with two molecules per asymmetric unit; these do not exhibit the same pattern of hydrogen bonds. The indole part of the carbazole skeleton is almost planar, while the cyclohexenone ring is twisted.Öğe The evaluation of the attitudes of science teacher candidates towards chemistry lesson(HACETTEPE UNIV, 2007) Hancer, Ahmet Hakan; Uludag, Nesimi; Yilmaz, AyhanThe aim of this study is to determine the science teacher candidates' attitude towards chemistry, which is among the field lessons, and to search whether there is a relation between the attitude and the academic success. In addition, the aim is to examine the relations with gender and school status of these factors. The research has the comparison features and was realized on 147 teacher candidates studying in the Faculty of Education, Department of Science-teaching of Cumhuriyet University; in 2005-2006 school year, spring season (Semester II). "Attitude Scale towards Chemistry Lesson for the Teacher Candidates" (OAKTO) has been applied as the tool of supplying data. The analysis of Pearson's correlation coefficient has been used to determine the part of the relation between attitude points and academic success points. As a result of the study, it's observed that there are differences in respect of gender and high schools from which they graduated but in general there is an average relation between their attitude towards chemistry and their academic success level. (r=0,623 p<0,01).Öğe Green Synthesis of Pyrrole Derivatives Catalyzed by Molecular Sieves: DFT, ADMT, and Molecular Docking Investigations(Wiley-V C H Verlag Gmbh, 2024) Serdaroglu, Goncagul; Uludag, Nesimi; Ustun, ElvanA new synthetic methodology for the preparation by a different alternative method of five aryl pyrrole derivatives is produced from the corresponding ketoximes, giving diverse five-membered N-heterocycles in satisfactory yields. For the first time in literature, the synthetic catalyst molecular sieves were described. The simplicity and high response yield of this procedure are its standout qualities. Additionally, spectroscopic techniques (FT-IR, 1H NMR, 13C NMR, elemental analysis) were used to confirm the structures of all synthesized compounds. FT-IR and NMR computations with B3LYP/6-311G** level by utilizing the G09 W package were performed to compare with observed data and evaluate the structural confirmation of novel pyrrole derivatives. Then, the lipophilic characterization and water solubility were computed to enlighten the physicochemical attitude. The ADMT properties were calculated to elucidate the possible bioavailability tendencies of the compounds and the adverse behaviour in terms of both medicinal and environmental. FMO analyses were also conducted to indicate/show the reactivity tendencies and possible regions. The molecular docking analyses of the optimized molecules were performed against Bovine Serum Albumin and Leukemia Inhibitory Factor. In conclusion, this study underscores the crucial role of green chemistry principles in developing novel synthetic methodologies, using environmentally benign catalysts like zeolite 3 angstrom. Green synthesis of substituted pyrroles via molecular sieves-catalyzed coupling was performed and characterized by spectroscopic tools. The DFT, lipophilicity, water solubility, molecular dockings, and ADMT computations were utilized to evaluate physicochemical and drug-likeness properties. imageÖğe An improved synthesis, spectroscopic (FT-IR, NMR) study and DFT computational analysis (IR, NMR, UV-Vis, MEP diagrams, NBO, NLO, FMO) of the 1,5-methanoazocino[4,3-b]indole core structure(ELSEVIER SCIENCE BV, 2018) Uludag, Nesimi; Serdaroglu, GoncagulThis study examines the synthesis of azocino[4,3-b]indole structure, which constitutes the tetracyclic framework of uleine, dasycarpidoneand tubifolidineas well as ABDE substructure of the strychnosalkaloid family. It has been synthesized by Fischer indolization of 2 and through the cylization of 4 by 2,3-dichlor-5-6-dicyanobenzoquinone (DDQ). H-1 and C-1 NMR chemical shifts have been predicted with GIAO approach and the calculated chemical shifts show very good agreement with observed shifts. FT-IR spectroscopy is important for the analysis of functional groups of synthesized compounds and we also supported FT-IR vibrational analysis with computational IR analysis. The vibrational spectral analysis was performed at B3LYP level of the theory in both the gas and the water phases and it was compared with the observed IR values for the important functional groups. The DFF calculations have been conducted to determine the most stable structure of the 1,2,3,4,5,6,7-Hexahydro-1,5-methanoazocino [4,3-b] indole (5). The Frontier Molecular Orbital Analysis, quantum chemical parameters, physicochemical properties have been predicted by using the same theory of level in both gas phase and the water phase, at 631 + g** and 6311++g** basis sets. TD- DFF calculations have been performed to predict the UV- Vis spectral analysis for this synthesized molecule. The Natural Bond Orbital (NBO) analysis have been performed at B3LYP level of theory to elucidate the intra-molecular interactions such as electron delocalization and conjugative interactions. NLO calculations were conducted to obtain the electric dipole moment and polarizability of the title compound. (C) 2017 Elsevier B.V. All rights reserved.Öğe New route for synthesis of 2-(2,2-dimethoxyethyl)-1,2,3,4,5,6-hexahydro-1,5-methanoazocino[4,3-b] indole and DFT investigation(Elsevier Sci Ltd, 2020) Uludag, Nesimi; Serdaroglu, GoncagulDevelopment of efficient sequences for the synthesis of the title compound (2-(2,2-dimethoxyethyl)-1,2,3,4,5,6-hexahydro-1,5-methanoazocino[4,3-b]indole) (7) was described. The title compound was synthesized through several steps starting from phenylhydrazine hydrochloride and dimethyl (R)-2-(3-oxocyclohexyl)malonate. In this route, all synthesized compounds were observed by spectroscopic tools (FT-IR, NMR): Methyl-2-(2,3,4,9-1H-carbazol-2-yl)acetate (3), 2-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)acetic acid (4), N-(2,2-dimedioxyethyl)-2-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)acetamide (5), 2-(2,2-ctimethoxyethyl)-1,2,4,5,6,7-hexahydro-3H-1,5-mediatioazocino[4,3-b]indol-3-one (6), 2-(2,2-dimethax-yethyl)-2,3,4,5,6,7-hocahydro-1H-1,5-methanoazocino[4,3-b]indole (7). The central step in these syntheses is the dehydrogenative reaction, which constructs the tetracyclic ring system from a much simpler tetracyclic precursor. The six-stable conformers of the compound (r were used for further calculations such as FT-IR, NMR, NLO, and FMO analyses, performed at the B3LYP/6-311++G(d,p) level. This work revealed that (7) can be a good material to use in the non-linear optical material because its beta tensor is greater ten times than that of the urea.Öğe A novel synthesis of octahydropyrido[3,2-c]carbazole framework of aspidospermidine alkaloids and a combined computational, FT-IR, NMR, NBO, NLO, FMO, MEP study of the cis-4a-Ethyl-1(2hydroxyethyl)-2,3,4,4a,5,6,7,11c-octahydro-1H-pyrido[3,2-c] carbazole(ELSEVIER SCIENCE BV, 2018) Uludag, Nesimi; Serdaroglu, Goncagul; Yinanc, AbdullahIn this study, we performed a novel synthesis of the octahydropyrido[3,2-c]carbazole derivative 6 from 1 in five steps with a 34% overall yield. We also developed a unique compound 2 by a cyclization reaction from the cyanoethylation of compound 1, which is an intermediate step in the synthesis of Aspidospermidine. The parent compound of Aspidospermidine alkaloids, comprise a large family of diverse structures. As a result, we obtained octahydropyrido[3,2-c]carbazole (6)and the proposed method may be applicable to other alkaloids. All quantum chemical calculations of the cis-4a-Ethyl-1-(2-hydroxyethyl)-2,3,4,4a,5,6,7,11c-octahydro-1H-pyrido[3,2-c]carbazole have been performed with the DFT/B3LYP and HF methods by using the Gaussian 09W software package. The most stable conformer obtained from the Potential Energy Surface (PES) scan analysis at the B3LYP/6-31G** level of theory in the gas phase was used as the starting structure of the title compound to further computational analysis. The Natural Bond Orbital (NBO) and NLO analyses were performed to evaluate the intra-molecular interactions contributing to the molecular stability and to predict the optical properties of the title compound, respectively. Gauge-Independent Atomic Orbital (GIAO) approach was used to determine the H-1 and C-1 NMR chemical shifts of the title compound by subtracting the shielding constants of TMS at both methods. The calculated vibrational frequencies of the title compound were assigned by using the VEDA program and were scaled down by using the scaling factor 0.9668 for B3LYP/6-311++G(d, p) and 0.9050 for HF/6-311++G(d, p) to improve the calculated vibrational frequencies. The FMO (frontier molecular orbital) analysis was evaluated to predict the chemical and physical properties of the title compound and the HOMO, LUMO, and MEP diagrams were visualized by GaussView 4.1 program to present the reactive site of the title compound. (C) 2018 Elsevier B.V. All rights reserved.Öğe Structural, electronic, and spectroscopic study on 1,5-methanoazocino[4,3-b]indole synthesized by TFB-based route(Springer International Publishing Ag, 2021) Serdaroglu, Goncagul; Uludag, NesimiThis work proposed a new route to synthesizing pharmaceutical important molecules just in three steps. This synthetic route provides an economical way for synthetic chemistry to get the key products concerning the biochemical importance economically including the monoterpene alkaloids, uleine, tubifolidine. This route involves ring closure and the reaction also involved a cyclization reaction tetrahydrocarbazole with an amine side chain at the C-2 position, and this cyclization was mediated by tetrafluoro-1,4-benzoquinone (TFB). In proposed TFB-based route, (4) (2-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)ethan-1-amine), (5) 2,3,4,5,6,7-hexahydro-1H-1,5-methanoazocino[4,3-b]indole, (6) methyl (1R,5S)-1,3,4,5,6,7-hexahydro-2H-1,5-methanoazocino[4,3-b]indole-2-carboxylate, (7) methyl (1R,5S)-6-oxo-1,3,4,5,6,7-hexahydro-2H-1,5-methanoazocino[4,3-b]indole-2-carboxylate compounds were synthesized and characterized by FTIR and NMR (H-1 and C-13) spectroscopic tools. Besides, the essential intramolecular interactions, chemical reactivity behavior, and the optical property of (7) as a final production of this work have been investigated by NBO, FMO, and NLO analyses, respectively, and the theoretical calculations were performed by both the B3LYP and M06-HF at 6-311 + G(d,p) basis set.Öğe Studies on the synthesis of the azocino[4,3-b]indole framework and related compounds(HETERO CORPORATION, 2007) Uludag, Nesimi; Patir, SuleymanAn efficient method for the synthesis of C-4 position alkylated azocino[4,3-b]indole 13 and 18 is described. Reduction of compounds 5, 6, 7 and 8 yielded the corresponding alcohols. Compounds 5, 6, 7 and 8 were synthesized through several steps starting from 1. The resulting alcohols underwent acid catalyzed ring closure to give tetracyclic azocino[4,3-b]indole 9, 10, 11 and 12. Finally, compounds 9 and 17 were alkylated at C-4 position to the corresponding products 13 and 18. The structure of the compounds 13 and 18 has been confirmed by X-ray single crystal analysis.Öğe The electronic and spectroscopic investigation of ( ± )- Dasycarpidone(Elsevier, 2020) Serdaroglu, Goncagul; Uludag, Nesimi(+/-)-Dasycarpidone ((1R,5S)-12-ethyl-2-methyl-1,2,3,4,5,7-hexahydro-6H-1,5-methanoazocino[4,3-b]indol-6one) was investigated by using the quantum chemical calculations. All DFT-based analyses were performed by B3LYP, B3LYP-GD3BJ, and M06HF functionals. In addition to the structural and spectroscopic verification of the compound, the solvent effect on the electronic and physical properties was investigated in CHCl3 phase. HOMO& LUMO plots were visualized to represent the reactive site of the compound. NBO results revealed that the resonance interactions (n ->pi*) are a great role contributed to the lowering of the stabilization energy. 2009 Elsevier Ltd. All rights reserved.Öğe The synthesis and spectroscopic characterization of (+)-demethoxyaspidospermine: Density functional theory calculations of the structural, electronic, and non-linear optic and spectroscopic properties(Sage Publications Ltd, 2019) Serdaroglu, Goncaguel; Uludag, Nesimi(+)-Demethoxyaspidospermine was synthesized via the acylation of aspidospermidine with acetic anhydride, and the structure was determined by elemental analysis and Fourier-transform infrared and nuclear magnetic resonance spectroscopic tools and was supported by the simulated spectroscopic studies. Next, the stable geometries obtained by the conformational analysis performed at the B3LYP/6-31G(d, p) level were used for further investigations carried out in B3LYP and M06-2X functionals, and Hartree-Fock (HF) method, employed by the 6-311++G(d, p) basis set. Also, the natural bond orbital analysis revealed that the most contribution to the lowering of the stabilization energy came from n -> pi* and pi -> pi* interactions. Moreover, the non-linear optic analysis has shown that the title compound can be a useful agent in the optoelectronic devices because of the optical properties. Also, the chemical reactivity tendency for nucleophilic or electrophilic attack reactions on the compound was evaluated by frontier molecular orbital analysis, and the reactive sites of the compound was shown by highest molecular orbital and lowest unoccupied orbital amplitudes and molecular electrostatic potential diagrams.Öğe (-)-Tubifolidine as strychnos indole alkaloid: Spectroscopic charactarization (FT-IR, NMR, UV-Vis), antioxidant activity, molecular docking, and DFT studies(Elsevier, 2021) Glu, Goncagul Serdaro; Uludag, Nesimi; Sugumar, Paramasivam; Rajkumar, ParthasarathiStrychnos 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.
