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Öğe Ab Initio Calculations on some Antiepileptic Drugs such as Phenytoin, Phenbarbital, Ethosuximide and Carbamazepine(SPRINGER/PLENUM PUBLISHERS, 2017) Serdaroglu, Goncagul; Ortiz, J. V.This research deals with some antiepileptic agents that are used to treat antiepileptic seizures. Stable conformational structures corresponding to potential energy minima for each molecule are determined in the gas phase with both Hartree-Fock and density functional methods. Polarizable continuum models have been employed to assess solvent effects on the activity of global minimum structures, and each molecule has become stabilized with increasing solvent dielectric constant. To examine structure-activity relationships, electron propagator calculations of ionization energies, electron affinities, and corresponding energy gaps with the Outer Valence Green's Function (OVGF) and Partial Third Order (P3) approximations have also been performed to compare with Koopmans's Theorem results. The best correlation between logED(50) and electron affinity values, with a linear regression coefficient of 0.98 and a standard deviation of 0.19, is obtained for Koopmans's Theorem with the 6-311++g** basis set in chloroform.Öğe Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations(Springer, 2021) Al-Otaibi, Jamelah S.; Mary, Y. Sheena; Mary, Y. Shyma; Serdaroglu, GoncagulDrug delivery clusters based on nanocages recently have been the most capable to study. Adipic acid (ADPA) interaction mechanism over nanocages of X(Al/B)12Y(N/P)12 was investigated. We analyzed various electronic, chemical, and spectroscopic properties with nanocages of the adsorbed ADPA molecule. Adsorption energies were calculated to study the adsorption of ADPA with nanocages. Raman enhanced surface scattering is used to track the drug as an effective approach to vibrational spectroscopy. Detection of the drug has been investigated using the SERS properties of nanocages. Title drug acts as a donor of electrons and adsorbs at the electrophilic site of nanocages. Variations in chemical descriptors to recognize the sensing property of ADPA-nanocages are also noted. Analysis of various properties explains enhancement which makes it possible to detect the drug in other products.Öğe 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 Bubble energy nanogenerators(Springer, 2025) Kariper, S. Esra Bolsu; Kariper, Ishak Afsin; Serdaroglu, GoncagulDemands for sustainable and efficient energy solutions are increasing globally every day. This has led to significant advances in nanotechnology-based energy harvesting. Bubble Energy Nanogenerators (BuNGs) are one of the latest emerging technologies to convert the kinetic and potential energy of air bubbles in water into electrical energy. This review is based on a comprehensive review of theoretical principles, instability mechanisms, and recent technological developments in bubble-based nanogenerators, with a particular focus on triboelectric nanogenerators (TENGs), piezoelectric nanogenerators (PENGs) and hybrid nanogenerators. The article aims to critically evaluate bubble dynamics and stability by combining fundamental instability models, including Ledinegg, Taylor, and Henry instability theories, to improve the understanding of bubble-induced energy conversion. Additionally, advances in nanomaterial integration, such as using surface-modified electrodes, surface coatings, and hydrophobic nanostructures to optimize energy efficiency, are discussed. According to the literature, it is understood that BuNG designs can achieve high voltage outputs with large bubble sizes, but there are difficulties in controlling energy dissipation, unstable bubble behavior, and charge transfer efficiency. New approaches, pressure-induced bubble collapse, charge separation mechanisms, and modified surfaces for improved performance have been presented as solutions. This work is intended to bridge the gap between fundamental bubble physics and applied nanotechnology and draw a clear roadmap for future research on self-powered energy systems, underwater sensing, and renewable energy harvesting applications.Öğe A computational study on relationship between quantum chemical parameters and reactivity of the zwitterionic GABA and its agonists: Solvent effect(NATL INST SCIENCE COMMUNICATION-NISCAIR, 2017) Serdaroglu, GoncagulThe agonist activity of the title compounds on GABA(c) receptor as well as GABA uptake inhibition activity is reported. B3LYP/6-311++G(d,p) calculations have been performed to obtain the quantum chemical descriptors such as global hardness, electrophilicity, the electronic chemical potential of the title compounds. Polarized continuum model has been used to explore the solvent effect on activity of the title compounds in four solvent media, viz., chloroform, ethanol, DMSO, and water. The results obtained from the quantum chemical calculations show that the calculated energy gap and the global hardness, as well as molecular electrostatic potential values, are in good agreement with the experimental data.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 Conformational analysis and quantum descriptors of two bifonazole derivatives of immense anti-tuber potential by using vibrational spectroscopy and molecular docking studies(Springer/Plenum Publishers, 2021) Mary, Y. Sheena; Mary, Y. Shyma; Serdaroglu, Goncagul; Sarojini, B. K.1-[([1,1(I)-Biphenyl]-4-yl](phenyl)methyl]-1H-imidazolium-2,5-dichloro-3,6-dihydroxy-cyclohexa-2,5-diene-1,4-dione (BCAA) and 1-[([1,1(I)-Biphenyl]-4-yl](phenyl)methyl]-1H-imidazolium-4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile (BDDQ) were synthesized and characterized using spectral analysis. The fundamental structural aspects of these derivatives have been examined based on optimized geometry, spectroscopic behavior, intermolecular interaction, chemical reactivity, and molecular docking analysis. The most stable minimum energy conformer of the title molecules was identified by potential energy surface scan along the rotational bonds. Accordingly, global and local chemical reactivity descriptors were investigated. The wavenumber downshift of different modes is noted. Title molecules exhibit inhibitory activity against different receptors.Öğe Conformational analysis and quantum descriptors of two new imidazole derivatives by experimental, DFT, AIM, molecular docking studies and adsorption activity on graphene(Cell Press, 2020) Kumar, Veena S.; Mary, Y. Sheena; Pradhan, Kiran; Brahman, Dhiraj; Mary, Y. Shyma; Serdaroglu, Goncagul; Rad, Ali Shokuhi1-[2-(2-hydroxy-3-methoxy-5-(4-methoxyphenylazo)benzaldeneamino)ethyl]-3-methyl-3H-imidazole (HMY) and 1-[2-(2-hydroxy-3-methoxy-5-(4-methylphenylazo)benzaldene amino)ethyl]-3-methyl-3H-imidazole (HMM) were synthesized and characterized using spectral analysis. Conformational analysis has been achieved using potential energy scan for different rotable bonds for obtaining the lowest energy conformer. Conformer with minimum energy is obtained along the dihedral angle N30-C31-C34-N37. QTAIM analysis gives nature and strength of hydrogen bonding interactions. UV-Vis, electrostatic potential and chemical descriptors are analyzed. Interaction of HMY and HMM with graphene is analyzed in terms of SERS activity. Chemical reactivity descriptors were investigated for graphene-drug systems. NLO activity of parent drugs and its graphene complexes show good activity. The wavenumber downshift of different modes is noted. Title molecules exhibit inhibitory activity against cytochrome C peroxidase. Interactions with graphene sheets are theoretically predicted for the title compounds.Öğe Conformational Analysis, Spectroscopic Insights, Chemical Descriptors, ELF, LOL and Molecular Docking Studies of Potential Pyrimidine Derivative with Biological Activities(Taylor & Francis Ltd, 2022) Mary, Y. Sheena; Mary, Y. Shyma; Serdaroglu, Goncagul; Kaya, Savas; Sarojini, B. K.; Umamahesvari, H.; Mohan, B. J.The geometry, frontier molecular orbitals, chemical reactivity, vibrational, NBO analysis and molecular docking simulations of Ethyl -2-(4-propoxybenzylidene)-7-methyl-3-oxo-5-(4-benzyloxy phenyl)-2,3-dihydro-5H-[1, 3]thiazolo[3,2-a]pyrimidine-6-carboxylate (EBPC) have been extensively studied and discussed on DFT calculations. The stable structural conformational analysis has been achieved using potential energy scan for different rotable bonds. The lowest energy of the conformer was obtained from rotation along C2-C3-C26-O27. Electrostatic potential map, UV-Vis and chemical descriptors and drug-likeness properties are analyzed. Localization function and local orbital locator functions are also discussed. Charge delocalization patterns and second order perturbation energies of the most interacting natural bond orbitals have also been computed and predicted. Most of covalent region is in between blue circles around sulfur and few carbon, nitrogen atoms show that the electron depletion region. Docking binding affinities and the formation of a good number of hydrogen bonds suggests that the title compound appears to be a promising drug for the selected inhibitors.Öğe DFT and Ab Initio Computational Study on the Reactivity Sites of the GABA and its Agonists, Such as CACA, TACA, DABA, and Muscimol: In the Gas Phase and Dielectric Media(WILEY-BLACKWELL, 2011) Serdaroglu, GoncagulThe reactive behavior of GABA and its agonist molecules have been investigated using B3LYP hybrid density functional method at the 6-311++G** basis set level, in the gas phase and dielectric media. The calculations have been performed to obtain optimized geometries, relative energies, net atomic charges, HOMO, and LUMO energies. Solvent effects have been analyzed using isodensity polarized continuum model (IPCM) for four different solvents, which are chloroform, ethanol, DMSO, and H2O. The results have suggested that both the amino group and carboxyl group have been two of the most important active site for interactions between all compounds and their receptors. In addition they have suggested that the amino group reflects the difference in biological activity for each all molecules. The structures of these agonists have provided an essential foundation for subsequent structure-activity analysis of ligand binding at GABA receptors, neuronal uptake inhibitors and transporters. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 3938-3948, 2011Öğe DFT computational study of trihalogenated aniline derivative's adsorption onto graphene/fullerene/fullerene-like nanocages, X12Y12 (X = Al, B, and Y = N, P)(Taylor & Francis Inc, 2022) Al-Otaibi, Jamelah S.; Mary, Y. Sheena; Mary, Y. Shyma; Kaya, Savas; Serdaroglu, GoncagulAdsorption of 2,4,6-tribromoaniline (BA), 2,4,6-trifluoroaniline (FA) and 2,4,6-trichloroaniline (CA) onto the surface of coronene/fullerene/fullerene-like nanocages was investigated by theoretical calculations. Due to the adsorption of BA/FA/CA, there are significant changes in chemical descriptors and nonlinear optical properties. Energy gap values of all nanoclusters are lowered, giving an increase in conductivity of complexes except for fullerene. All complex's ultraviolet visible wavenumber is blue-shifted and especially for fullerene complex, the values are very high. The enhancement of Raman intensities shows that it is possible to design a nanocage sensor for detecting these compounds by surface-enhanced Raman scattering (SERS).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 A DFT Study of Determination of the Reactive Sites of the Acetylcholine and Its Agonists: In the Gas Phase and Dielectric Medium(WILEY-BLACKWELL, 2011) Serdaroglu, GoncagulThe reactive behavior of acetylcholine and its agonist molecules have been investigated using B3LYP hybrid density functional method at the 6-311++G** basis set level, in the gas phase and aqueous phase. The calculations have been performed to obtain optimized geometries, relative reactivities, net atomic charges, HOMO, and LUMO energies. The solvent effect has been analyzed by using the continuum model (IPCM) and, the obtained results have shown that the all molecules have been stabilized more by solvent dielectric constant. For Ach and its analogues, it has been very well known that esteratic site and quaternary ammonium group which have reflected the difference in biological activity have been the two of the most important active site for interactions between molecule and its receptor. The structures of these analogues have provided an essential foundation for subsequent structure-activity analysis of ligand binding at acetylcholine receptors, neuronal uptake inhibitors and transporters. Molecular modeling predictions will be important initial steps toward the development of novel pharmaceuticals in the fight acetylcholine-related neurological disorders. This work is therefore expected to facilitate the design and development of new biologically active Ach analogues to treat Ach-related neurological disorders and, specially is used to qualitative understanding of the reactivity and related properties and, so on can be used to a preselection of new ligands which at the moment is taken essentially from empirical knowledge. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 2464-2475, 2011Öğe Direct arylation of heteroarenes by PEPPSI-type palladium-NHC complexes and representative quantum chemical calculations for the compound which the structure was determined by X-ray crystallography(Taylor & Francis Ltd, 2019) Sahin, Neslihan; Serdaroglu, Goncagul; Dusunceli, Serpil Demir; Tahir, Muhammad Navaz; Arici, Cengiz; Ozdemir, IsmailIn this study, we synthesized five new PEPPSI-type Pd-NHC complexes with high yields around 78-83%. The structures of all complexes were characterized by FT-IR, H-1 NMR, and C-13{H-1} NMR spectroscopies. Further, the structure of 2c was determined by X-ray crystallography. The single-crystal structure of 2c shows that coordination geometry around Pd is distorted square planar. The Pd-NHC complexes were efficient catalysts for the direct C5-arylation of 2-n-butylthiazole, 2-n-butylfuran, and 2-n-butylthiophene with various aryl-bromides and showed high catalytic activity for arylation reaction using only 1 mol% catalyst loading at 130 degrees C for 1 h. The conversions for substrates containing electron-withdrawing groups were higher than for substituents containing electron-donating groups. In order to evaluate the catalytic activity of the complexes, representative electronic and spectroscopic simulations by DFT method have been performed for 2c. NBO analysis has revealed that the strongest interaction contributing to the lowering of the molecular stabilization energy for 2c is predicted as pi(C11-N27) -> pi*(N26-C28) with E-(2) = 73.93 kcal mol(-1). In addition, FMO analysis has implied that 2c is more chemically reactive because of its lower energy gap value. According to the other quantum chemical parameters, 2c is softer, better electrophile and has more charge-transfer capability than 1c.Öğe Eco-friendly sodium gluconate and trisodium citrate inhibitors for low carbon steel in simulated cooling water system: Theoretical study and molecular dynamic simulations(Elsevier, 2020) Serdaroglu, Goncagul; Kaya, Savas; Touir, RachidThe work presented the corrosion inhibition potency of the sodium gluconate and trisodium citrate against the corrosion of low carbon steel and revealed that the TSC can be more preferment than the SG molecule. In addition to experimental investigation of the corrosion inhibition capacity of the SG and TSC molecules, the quantum chemical calculations were performed by B3LYP. B3LYP-GD3BJ and MO6HF functionals at three basis sets that are 6-31g(d,p), 6-311g(d,p) and 6-311++g(3df, 2pd) basis sets. The global hardness values revealed that the TSC molecule could be preferable to the SG molecule in using the design of the corrosion inhibitor materials because the SG (2.81 eV) was calculated a harder molecule than the TSC (2.70 eV). Molecular dynamic simulations were performed to investigate metal-inhibitor interactions. (C) 2020 Published by Elsevier B.V.Öğe Electrochemical investigations and theoretical studies of biocompatible niacin-modified carbon paste electrode interface for electrochemical sensing of folic acid(Springer Int Publ Ag, 2021) Ganesh, Pattan-Siddappa; Kim, Sang-Youn; Choi, Dong-Soo; Kaya, Savas; Serdaroglu, Goncagul; Shimoga, Ganesh; Shin, Eun-JaeThe modified electrode-analyte interaction is critical in establishing the sensing mechanism and in developing an electrochemical sensor. Here, the niacin-modified carbon paste electrode (NC/CPE) was fabricated for electrochemical sensing applications. The two stable structures of the niacin were optimized and confirmed by the absence of negative vibrational frequency, at B3LYP and B3LYP-GD3BJ level and 6-311 g** basis set. The physical and quantum chemical quantities were used to explain the molecular stability and electronic structure-related properties of the niacin. The natural bond orbital (NBO) analysis was performed to disclose the donor-acceptor interactions that were a critical role in explaining the modifier-analyte interaction. The fabricated NC/CPE was used for the determination of folic acid (FA) in physiological pH by cyclic voltammetry (CV) method. The limit of detection (LOD) for FA at NC/CPE was calculated to be 0.09 mu M in the linear concentration range of 5.0 mu M to 45.0 mu M (0.2 M PBS, pH 7.4) by CV technique. The analytical applicability of the NC/CPE was evaluated in real samples, such as fruit juice and pharmaceutical sample, and the obtained results were acceptable. The HOMO and LUMO densities are used to identify the nucleophilic and electrophilic regions of niacin. The use of density functional theory-based quantum chemical simulations to understand the sensory performance of the modifier has laid a new foundation for fabricating electrochemical sensing platforms.Öğe Evaluation of thiocarbohydrazide derivative as corrosion inhibitor for C1018 carbon steel in 3.5% NaCl(Elsevier, 2024) Onyeachu, Ikenna B.; Chauhan, Dheeraj S.; Quraishi, Mumtaz A.; Yadav, Shailendra; Kaya, Savas; Serdaroglu, GoncagulN '- (( E )-3-phenylallylidene)hydrazinethiocarbohydrazide (PHCT) was synthesized, purified, characterized and assessed for its inhibitive property against the sweet corrosion of C1018 carbon steel in CO2-saturated 3.5 % NaCl + 500 ppm HAc solution at 25 and 60 degrees C. At 50 ppm and 25 degrees C, electrochemical impedance spectroscopy (EIS) confirmed that the presence of PHCT in the electric double layer fortified the hydrophobicity of the region and mitigated rate of charge transfer. Potentiodynamic polarization (PP) measurements at 25 degrees C showed that PHCT is a mixed- type inhibitor, which could reduce corrosion rate from 24.32 mpy in blank to 0.67 mpy at 50 ppm dosage and deliver 97.24 % inhibition efficiency. PHCT adsorbs, principally, using its NH2, C = S and C = C functional groups, based on FTIR characterization. Computational modeling using the FMO and MEP analyses confirmed that PHCT exhibits higher electron donating than electron accepting power and interacts with the metal surface through nitrogen and sulfur atoms. Scanning electron microscopy (SEM) confirmed the ability of PHCT to protect the steel surface from localized pitting corrosion. Although increasing the temperature up to 60 degrees C diminished the efficiency of PHCT, the inhibitor was able to provide up to 92 % efficiency.Öğe Functionalized p-cymene and pyrazine derivatives: Physicochemical, ADMT, drug-likeness, and DFT studies(Elsevier Sci Ltd, 2025) Serdaroglu, GoncagulThe p-cymene and pyrazine derivatives functionalized with the hydroxy and methoxy group(s) were under the focus to explore the electronic structural properties, which would play a critical role in the biochemical reactivity features via performing systematic computational analyses. The DFT computations of the data set were performed by B3LYP/6-311 G* * level to predict the structural and electronic properties as well as the physicochemical values. The physicochemical properties such as lipophilicity and water solubility features were determined because these values should be in balance with each other in early-stage-drug-design research. The averaged lipophilicity of the p-cymene and pyrazine derivatives were calculated as CYM3 (2.39)< CYM1 (2.82)< CYM4 (3.11)< CYM2 (3.21)< CYM (3.50) and PYZ3 (1.22)< PYZ (1.28)< PYZ1 (1.40)< PYZ2 (1.79)< PYZ4 (2.00), respectively. According to the ESOL approach, the water solubility (mg/mL)x10(-2) values of the p-cymene and pyrazine compounds were changed in the following orders of CYM3 (15.6)> CYM4 (10.2)> CYM1 (7.40)>CYM2 (5.16)> CYM (3.12) and PYZ (512)> PYZ1 (170)> PYZ3 (166)> PYZ2 (118)> PYZ4 (77.3), respectively. The ADMT properties of the data set were dealt with in detail to estimate the structural advantage or disadvantage because the possible side effects on human-health and the environment have to be considered in designing the novel agent in addition to the possible potencies. All compounds would be promising agents in terms of the Caco-2 and MDCK penetration and Pgp-inhibition potencies. According to the IGC(50), LC50FM, and LC50DM results, the p-cymene compounds could have lower (or no) risk than the glyphosate and pyrazine derivatives like being for BCF scores. The FMO analyses were performed to estimate the possible reactive region for nucleophilic or electrophilic attacks.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. image
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