Vibrational Wavenumbers Research Articles

A combined experimental and quantum chemical study on molecular structure, spectroscopic properties and biological activity of anti-inflammatory Glucocorticosteroid drug, Dexamethasone

Vibrational spectral analysis and quantum chemical computations based on density functional theory(DFT) have been performed on the molecule Dexamethasone. The equilibrium structural geometry, various bonding features and harmonic vibrational wavenumbers of the compound have been investigated using DFT-B3LYP functional at 6-311++G(d,p) basis set. Conformation analysis of the molecule has done by analyzing bond length, bond angle, torsional angle, pseudo rotation, maximum amplitude of deformation and puckering angles. The FT-IR and FT-Raman spectra of dexamethasone have been recorded and analyzed. Blue-shifting of C-H wavenumber along with decrease in bond length of C-H attributes the formation of C-H...O hydrogen bonding providing evidence for the charge transfer interaction. The distribution of natural atomic charges reflects the presence of C-H..O and O-H..O intramolecular hydrogen bonding. Charge delocalization and the stability of the compound were discussed using natural bond orbital analysis. Furthermore, Topology analysis of the molecule have been performed using Atoms in Molecule analysis, Non Covalent Interaction, Electron localization function and Local orbital locator Besides, Mulliken population analysis on atomic charges, energy gap, chemical potential, global hardness, softness, ionization potential, electronegativity, electrophilicity index have been calculated. Electron excitation study was conducted using HOMO-LUMO analysis, NTO analysis, hole-electron excitation analysis and UV- visible spectroscopy. Drug likeness parameters and ADMET analysis have been done. Molecular docking results predicted the anti-inflammatory activity of the molecule due to its ability to interact with a target protein and Glucocorticoid receptor. The results of the current study will support the development of new drug-like candidates in the anti-inflammatory research area.

Molecular structure, vibrational spectroscopic, frontier molecular orbital and natural bond orbital analysis of anti-cancer drug 6-chloro-3- pyridine carbonitrile

The optimized parameters, the vibrational wavenumbers of 6-chloro-3-Pyridinecarbonitrile were determined by utilizing density functional method. Vibrational task of the molecule was finished by utilizing potential energy distribution examination. Natural bond orbital examination, Mulliken charge investigation and Frontier Molecular Orbital energy were utilized to explain the reasons for intra molecular charge move. Complete vibrational tasks of the molecule have been done based on the potential energy distribution. The molecular electrostatic potential mapped onto complete density surface has been acquired. The various intramolecular interactions have been exposed by natural bond orbital analysis. Docking studies were conducted to predict its anticancer activity.

CaA, NaX, NaY ve ZSM-5 Sentetik Zeolitleri Üzerine Adsorbe Edilen Polietilen Glikol (Mono- ve Di- Metil) Eterin Kırmızıaltı ve Raman Spektroskopileri ile Analizi

The adsorptions of polyethylene glycol monomethyl ether (PEGMME) and polyethylene glycol dimethyl ether (PEGDME) on CaA, NaX, NaY, and ZSM-5 zeolites have been analyzed by using experimental FT-IR and Raman spectroscopies. The vibration wavenumbers of polymers adsorbed on zeolites have been reported and the adsorption properties of zeolites with different molecular sizes and cations have been compared. Disappearing of some vibration modes of polymers or shifts to the higher and lower frequency region after the polymers have been adsorbed on zeolites; indicates an interaction between polymers and zeolites. By considering the obtained experimental spectral results we can suggest that the source of adsorption of polymers on zeolites can be based on the interactions between OH groups or oxygen atoms settled in polymer chains and the silanol hydroxyl groups on the surface of each zeolite.

Fine structures and their impacts on the characteristic Raman spectra of molten binary alkali tungstates

AbstractComparing with the crystalline tungstate compounds, little work has been carried out and reported on the relation among the microstructure, W–O bond lengths, and characteristic Raman‐active vibration wavenumber of the molten tungstates, which allows us to diagnose and determine the structure of unknown clusters existing in and further predict the physicochemical properties of molten binary alkali tungstates. Raman spectra of an ensemble of eight model clusters were simulated in the present work by density functional theory (DFT) to establish the effect of the fine structures and W–Onb (non‐bridging oxygen) bond lengths of W–O complexes on the characteristic wavenumber of W–Onb Raman‐active vibration modes of the molten tungstates. Results show that the characteristic wavenumbers of the symmetric stretching vibration modes of W–Onb bonds increase almost linearly with the decreasing bond length. The characteristic wavenumbers of W–Onb symmetric stretching vibration modes generally follow [WO4]2− > [WO5]4− > [WO6]6− present in the melt simultaneously. The characteristic wavenumbers were also found to increase with the number of bridging oxygen for the same W–O complex. In situ Raman spectra of molten A2WnO3n + 1 (A = Li, Na, K; n = 1, 2, 3) were then measured in order to verify the correlation observed among the microstructure, W–O bond lengths, and characteristic Raman‐active vibration mode wavenumbers. The correlation was successfully applied to deconvolute the in situ Raman spectrum of the molten Na2W3O10.

Electronic, vibrational, and torsional couplings in N-methylpyrrole: Ground, first excited, and cation states.

The electronic spectrum associated with the S1 ← S0 (Ã1A2←X̃1A1) one-photon transition of jet-cooled N-methylpyrrole is investigated using laser-induced fluorescence (LIF) and (1 + 1) resonance-enhanced multiphoton ionization (REMPI) spectroscopy; in addition, the (2 + 2) REMPI spectrum is considered. Assignment of the observed bands is achieved using a combination of dispersed fluorescence (DF), two-dimensional LIF (2D-LIF), zero-electron-kinetic energy (ZEKE) spectroscopy, and quantum chemical calculations. The spectroscopic studies project the levels of the S1 state onto those of either the S0 state, in DF and 2D-LIF spectroscopy, or the ground state cation (D0 +) state, in ZEKE spectroscopy. The assignments of the spectra provide information on the vibrational, vibration-torsion (vibtor), and torsional levels in those states and those of the S1 levels. The spectra are indicative of vibronic (including torsional) interactions between the S1 state and other excited electronic states, deduced both in terms of the vibrational activity observed and shifts from expected vibrational wavenumbers in the S1 state, attributed to the resulting altered shape of the S1 surface. Many of the ZEKE spectra are consistent with the largely Rydberg nature of the S1 state near the Franck-Condon region; however, there is also some activity that is less straightforward to explain. Comments are made regarding the photodynamics of the S1 state.

Experimental and theoretical spectroscopic (FT-IR, FT-Raman, UV-VIS) analysis, natural bonding orbitals and molecular docking studies on 2-bromo-6-methoxynaphthalene: A potential anti-cancer drug

The vibrational, electronic and charge transfer studies on 2-bromo-6-methoxynaphthalene (2BMN) were done using DFT method with B3LYP/6-311++G(d,p) theory using GAUSSIAN 09W software. Theoretical and experimental investigations on FT-IR and FT Raman were executed on 2BMN. The calculated vibrational wavenumbers were scaled using suitable scaling factors and vibrational assignments were done to all modes of vibrations using Potential Energy Distribution (PED). Frontier Molecular Orbitals were calculated using TD-DFT method and the HOMO-LUMO energy gap was also obtained. Other electronic properties and global parameters for 2BMN were found using the HOMO-LUMO energy values. An energy gap of 4.208 eV shows the stability of the molecule. The reactive sites were predicted using Molecular Electrostatic Potential (MEP), Electron Localization Function (ELF) and Fukui calculations. Hence all electrophilic sites and nucleophilic areas of the molecule were determined. The delocalization of electron density was studied using NBO calculations. The intramolecular transitions and stability of structure were explained using in detail using the former. As the compound satisfies drug-like properties and has a softness value (indicating its less toxic nature), it may be used as a pharmaceutical product. Molecular docking studies were made and the protein-ligand binding properties were discussed. It was found out that title compound exhibits anti-cancer activities. The low binding energy predicts that the compound may be modified as a drug for treating Cancer.

Structural, Bioactivity, Molecular Docking, Spectroscopic and Electronic Properties of a Synthesized Meldrum's Acid Derivative

AbstractThe molecular structure, tautomeric forms (enol and keto), spectroscopic and electronic properties of a synthesized Meldrum's acid derivative were studied by using the experimental (SCXRD, FT‐IR, NMR and UV) and computational (DFT/B3LYP/6‐311++G(d,p) level) methods. Hirshfeld surface analysis were used to investigate the presence of inter‐molecular interactions within crystal packing. The biological activity, drug‐likeness and interactions between the target protein and the ligand compound were studied byin silicoADME and molecular docking methods. The non‐linear optical (NLO) activity of the compound was determined with static computations of dipole moment, polarizability and first‐order hyperpolarizability values. Thermo‐chemical features were theoretically analyzed for both enol forms. Comparatively with the experimental vibrational frequencies, detailed assignments and interpretations of the computed harmonic vibrational wavenumbers were carried out in PED. The certain structural form at the room temperature of the compound was analyzed by1H‐ and13C‐NMR chemical shift studies. The UV, HOMO and LUMO analyses were studied to research electronic properties of the compound. The nature, structure and existence of the hyper‐conjugative interaction for the O−H⋅⋅⋅O intra‐molecular hydrogen bonding in two enolic forms were investigated with Natural Bond Orbital (NBO) analysis. The reactive sites were obtained from atomic charges and Molecular Electrostatic Potential (MEP) map.

Theoretical (DFT) and experimental (FT-IR & FT Raman) approach to investigate the molecular geometry and vibrational properties of 2,5- and 2,6-dihydroxytoluenes

Fourier Transform infrared spectra were measured for 2, 5- dihydroxytoluene (5DHT) and 2, 6- dihydroxytoluene (6DHT), in the spectral range 4000–400 cm−1. Fourier Transform Raman spectra were also recorded for the same molecules, in the spectral region 3500–100 cm−1. Torsional potential energy scans were attempted around ring – ortho hydroxyl C-O bonds, and ring-methyl C-C bond, for the two molecules. Barrier heights were computed for the above bonds for both the target molecules. Optimized molecular geometry, general valence force constants, vibrational wave numbers (harmonic), infrared intensities, and Raman scattering intensities were calculated, employing density functional theory and using B3LYP/6-311++G(d,p) level of formalism. Observed and measured frequencies agreed with an rms error 8.6 and 8.3 cm−1, for 5DHT and 6DHT, respectively, on scaling. In addition, experimental infrared and Raman spectra agreed with their simulated counterparts with good accuracy. Using potential energy distribution (PED) and eigenvectors, all fundamentals were assigned unambiguously for both molecules. Geometry optimization was made for trimers of the two molecules at the same level of theory as used for the monomers. Existence of inter-molecular hydrogen bond was predicted.

Theoretical and Experimental Vibrational Characterization of Biologically Active Nd(III) Complex.

The neodymium(III) complex of orotic acid (HOA) was synthesized and its structure determined by means of analytical and spectral analyses. Detailed vibrational analysis of HOA, sodium salt of HOA, and Nd(III)–OA systems based on both the calculated and experimental spectra confirmed the suggested metal–ligand binding mode. Significant differences in the IR and Raman spectra of the complex were observed as compared to the spectra of the ligand. The calculated vibrational wavenumbers, including IR intensities and Raman scattering activities, for the ligand and its Nd(III) complex were in good agreement with the experimental data. The vibrational analysis performed for the studied species, orotic acid, sodium salt of orotic acid, and its Nd(III) complex helped to explain the vibrational behaviour of the ligand’s vibrational modes, sensitive to interaction with Nd(III). In this paper we also report preliminary results about the cytotoxicity of the investigated compounds. The cytotoxic effects of the ligand and its Nd(III) complex were determined using the MTT method on different tumour cell lines. The screening performed revealed that the tested compounds exerted cytotoxic activity upon the evaluated cell lines.

Synthesis, Spectroscopic Characterization (FT-IR, NMR, UV), NPA, NBO, NLO, Thermochemical Analysis and Molecular Docking Studies of 2-((4-hydroxyphenyl)(piperidin-1-yl)methyl)phenol

In this study, a new alkylaminophenol compound was synthesized and characterized by spectroscopic techniques (FT-IR, NMR, UV). The optimized molecular geometry and the vibrational wavenumbers were calculated using density functional theory (DFT) B3LYP/WB97XD and HF methods with 6-311++ G([Formula: see text], [Formula: see text]) basis set. Thus, theoretical data were compared within themselves before comparing with experimental data. The detailed interpretation of the vibrational spectra has been carried out by VEDA program.1H-NMR and [Formula: see text]C-NMR chemical shifts of the compound were calculated using GIAO/IEFPCM method in CDCl3. Using time-dependent (TD-DFT) approach electronic properties such as HOMO and LUMO energies, the electronic spectrum of the title compound has been studied and reported. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Linear polarizability, anisotropic linear polarizability and hyperpolarizability values of the title compound were found to be higher than the values of the pNA compound that are used as a standard substance in the NLO analysis. Molecular electrostatic potential (MEP), the thermodynamic properties (heat capacity, entropy and enthalpy) were calculated. Also, to investigate the biological properties of the title compound, molecular docking was done with DNA(PDB ID: 414D). It has been observed that the effective interaction is hydrogen bonds.

Bandgap Energy of TiO₂/M-Chlorophyll Material (M=Cu²⁺, Fe³⁺)

The bandgap energy (Egap) of TiO2 material modified with metal-chlorophyll complex compounds (M = Cu2+, Fe3+) was observed. Chlorophyll (Chl) was isolated from cassava leaves, and its UV-Vis spectra showed absorption peaks in the Soret band region (410 nm) and in the Q band region (665 nm), which is the typical peak of chlorophyll. Copper(II)-chlorophyll complex was prepared from the reaction between chlorophyll and CuSO4.5H2O, while the iron(III)-chlorophyll was synthesized from chlorophyll and FeCl3.6H2O in methanol solvent under reflux at 65°C. The presence of copperand iron metals in the chlorophyll metal complexes was identified using Atomic Absorption Spectroscopy in methanol solution. The absorption of copper measured in Cu2+-Chl was 0.0488 (0.4805 mg/L), while the iron atom in Fe3+-Chl was 0.0050 (0.0195 mg/L). The UV-vis spectra demonstrate the hypsochromic shift of the Soret band to 405 nm (Cu2+-Chl) and 402 nm (Fe3+-Chl). The Infrared spectra of chlorophyll after being complexed with copper(II) shows the increase of vibrational absorption wavenumber of the C=N group from 1225.06 cm-1 to 1241.94 cm-1 indicates the coordination of the metal ion on the N atom in the pyrrole ring. The shift in the absorption band on the Fe3+-Chl spectrum was seen for the C=O ester group from 1720.49 cm-1 to 1721.10 cm-1 indicating the metal ion bonding in the C=O group of esters. The DR-UVis analysis of TiO2/metal-chlorophyll shows a bathochromic shift towards the visible light region. By using the Tauc plot method, it was observed that the Egap of TiO2 reduces from 3.08 eV to 2.89 eV and 2.93 eV in the compound of TiO2/Cu2+-Chl and TiO2/Fe3+-Chl, respectively.

Structural, Hirshfeld, spectroscopic, quantum chemical and molecular docking studies of N'-(4-(4-Chlorophenyl)-1,3-dicyano-5,6,7,8,9,10-hexahydrobenzo[8]annulen 2-yl) N,N-dimethylformimidamide as CCR2 inhibitors

In the present study, a novel N'-(4-(4-Chlorophenyl)-1,3-dicyano-5,6,7,8,9,10-hexahydrobenzo[8]annulen2-yl)- N,N-dimethylformimidamide (CBAD) crystal was grown by the slow evaporation method. The single crystal X-ray diffraction analysis and density functional theory (DFT) calculations were carried out for the CBAD crystal. The CBAD crystallizes in the Triclinic space group P-1 with a = 10.1233 (9) Å, b = 10.7577 (10) Å, c = 10.8471 (10) Å. Hirshfeld surface and finger print plots were analysed using Crystal Explorer to confirm the existence of intermolecular, intramolecular and other weak interactions. The optimized molecular structure and vibrational wavenumbers were calculated using density functional theory (DFT/B3LYP) method with the 6–31 G (d,p) basis set using Gaussian 09 software. The optimized geometrical parameters, structures and vibrational wavenumbers were compared with the experimental results. Natural Bond Orbital analysis (NBO) was carried out to evaluate the intramolecular stabilization interactions of the crystal. The highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and their energy gap (ΔE) of the CBAD crystal were calculated. In addition, the molecular docking analysis was carried out to explore the inhibitory nature of the crystal against CCR2, NMDA and SHP2 receptors. Docking results suggest that su the CBAD crystal could be a novel inhibitor candidate of CCR2 receptor which causes psoriasis.

FTIR and PLS-regression in the evaluation of bioactive amines, total phenolic compounds and antioxidant potential of dark chocolates

Cloning techniques are used to improve agronomical traits and answer to the demand for fine chocolate. The objective of this study was to predict the concentrations of bioactive amines, phenolic compounds, and the antioxidant potential of dark monoclonal chocolate from nine fine cocoa varieties by FTIR analysis and conventional techniques. Total phenolic compounds, bioactive amines and antioxidant activity varied significantly among chocolates. The antioxidant activity was also affected by the analytical method (DPPH vs. Rancimat). Chemometric models based on FTIR data provided satisfactory predictions of the concentrations of the amines: spermidine (R2 = 0.92; RMSEP = 0.39; RMSEC = 0.21), tryptamine (R2 = 0.92; RMSEP = 0.41; RMSEC = 0.20), cadaverine (R2 = 0.82; RMSEP = 1.58; RMSEC = 0.75) and tyramine (R2 = 0.87; RMSEP = 1.87; RMSEC = 0.68); as well as phenolic compounds and antioxidant activity by Rancimat® (R2 = 0.98; RMSEP = 0.32; RMSEC = 0.21) and DPPH (R2 = 0.97; RMSEP = 4.05; RMSEC = 1.66). The wavenumbers of amines vibrations are among those that most affected antioxidant prediction models, confirming the contribution of amines to the antioxidant activity of chocolates.

Investigations of Dianhydro-D-glucitol adsorbed on AuNPs surface: In silico and in vitro approach based on anticancer activity studies against A549 lung cancer cell lines.

The adsorption behavior of a lung cancer agent, Dianhydro-D-glucitol (DIS) on gold nanoparticles (AuNPs) was studied using surface-enhanced Raman scattering techniques. The stabilized geometry, inter- and intra-molecular hydrogen bond, and harmonic vibrational wavenumbers of DIS and DIS adsorbed on AuNPs (DISA) surface have been investigated with the help of the density functional theory (DFT) method. The stability of the molecules arising from stereoelectronic interactions, leading to its bioactivity, has been confirmed using natural bond orbital (NBO) analysis, which was further substantiated by the narrow HOMO LUMO energy gap obtained for DISA, from frontier molecular orbital analysis as well as electronic spectral analysis. The molecular electrostatic potential analysis along with local and global reactivity descriptors predicts the reactive site of the molecules. Molecular docking study was performed to obtain information about protein-ligand reactions for DIS and DISA, with different cancer proteins. This study enlightens the potential of SERS agents for targeted drug delivery and photothermal. The in vitro cytotoxic effects of DPH and DPHA molecules on lung cancer cell lines were analyzed using the MTT assay and the SERS method.

Synthesis, FT-IR and NMR Characterization, Antibacterial and Antioxidant Activities, and DNA Docking Analysis of a New Vanillin-Derived imine Compound

A new vanillin-derived imine compound, [5-((1E,15E)-16-(3-methoxy-4-hydroxyphenyl)hexadeca-1′,15′-di-imine)-2-methoxyphenol], was synthesized and characterized by DFT calculations, experimental and theoretical vibrational spectroscopy and NMR techniques. The most stable molecular structure of the title compound has been calculated by optimizing the molecular structures using DFT/B3LYP/6-311+G(d,p) level of theory. The fundamental vibrational wavenumbers, IR and Raman intensities for the optimized geometry of the compound under investigation were determined and compared to the experimental vibrational spectra. The vibration assignment of the molecule was made in accord with the potential energy distribution (PED) of the vibration modes and using the group frequencies. The molecular electrostatic potential (MEP), HOMO and LUMO orbitals were also calculated. The antibacterial activities of the new vanillin-derived imine compound against gram-positive and gram-negative bacteria was determined. The antioxidant activity of the title compound was also examined. Moreover, the molecular docking studies have been performed to understand the nature of binding of the compound with DNA. The results indicated that the investigated compound has a good binding affinity with DNA and interacted with the DG4 and DT7 residues via the intermolecular hydrogen bonds.

Formation and Infrared Spectrum of the Open-Form 2-Bromoethyl Radical (2-C2H4Br•) from Ultraviolet Irradiation of a C2H4/Br2/p-H2 Matrix.

The addition reaction of halogens to alkenes is important in organic synthesis, but the reaction intermediate has rarely been detected. Whether the structure of the intermediate bromoethyl (C2H4Br•) radical is a bridged form or an open form is unclear. We took advantage of the diminished cage effect of solid p-H2 and employed infrared (IR) absorption to record the IR spectrum of C2H4Br• after photolysis of a C2H4/Br2/p-H2 matrix at 254 nm, followed by annealing. New spectral features at 676.9, 776.7, 1068.5, 1148.0, 3041.8, and 3126.8 cm-1 are assigned to the open-form 2-bromoethyl radical, according to their photolytic behavior and comparison with scaled harmonic vibrational wavenumbers and IR intensities calculated with the B2PLYPD3/6-311++G(2df,2p) method.

Spectroscopic, quantum chemical and molecular docking studies on 1-amino-5-chloroanthraquinone: A targeted drug therapy for thyroid cancer

The DFT studies of the 1-Amino-5-chloro-anthraquinone (ACAQ) molecule have been carried out with extensive and accurate investigations of detailed vibrational and spectroscopic investigations and validated by experimentally. The optimized molecular structure and harmonic resonance frequencies were computed based on DFT/B3LYP method with 6-311G++(d,p) basis set using the Gaussian 09 program. The experimental and calculated vibrational wavenumbers were assigned on the basis of PED calculations using VEDA 4.0 program. The 13C NMR isotropic chemical shifts of the molecule were calculated using Gauge-Invariant-Atomic Orbital (GIAO) method in DMSO solution and compared with the experimental data. The absorption spectrum of the molecule was computed in liquid phase (ethanol), which exhibits л to л* electronic transition and compared with observed UV–Vis spectrum. Frontier molecular orbitals analysis shows the molecular reactivity and kinetic stability of the molecule. The Mulliken atomic charge distribution and molecular electrostatic potential surface analysis of the molecule validate the reactive site of the molecule. The natural bond orbital analysis proves the bioactivity of the molecule. Molecular docking analysis indicate that ACAQ molecule inhibits the action of c-Met Kinase protein, which is associated with the thyroid cancer. Hence, the present study pave the way for the development of novel drugs in the treatment of thyroid cancer.

A comparative DFT study of tetracyanoquinodimethane and its difluoro and tetrafluoro analogs

The optimized molecular structures, harmonic vibrational wavenumbers and corresponding vibrational assignments, frontier molecular orbitals and UV data of 7,7,8,8-tetracyanoquinodimethane, 2,5-difluoro-7,7,8,8-tetracyanoquinodimethane and 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane were computed using quantum mechanical code. Calculations were carried out at Becke-3-Lee-Yang-Parr (B3LYP) functional with density functional theory (DFT) and time-dependent density functional theory (TD-DFT) using the 6–311++G (d,p) basis set. The theoretical results were successfully compared with some of the available experimental data. The influence of fluorine on the structural, vibrational and electronic properties were investigated. The addition of fluorine reduces both the electrical and optical band gaps. The findings of this research can be useful for analogs of the molecules studied which have potential applications in the design of organic semiconductors for electronic devise applications.

Synthesis, crystal structure, antibacterial activity and theoretical studies on a novel Zn(II) complex based on 2,4,6-tris(2-pyridyl)-1,3,5-triazine ligand

It is known that 2,4,6-tri(2-pyridyl)-1,3,5-triazine (tptz) also belongs to noticeable building blocks in both organic and inorganic supramolecular chemistry. We have prepared new Zn(II) complex of 2,4,6-tri(2-pyridyl)-1,3,5-triazine. The new metal complex was characterized by elemental analysis, IR spectra, UV spectra measurements. The molecular structure of [Zn(tptz)(Cl)2] was investigated by X-Ray single crystal technique. From all data, the stoichiometry of the complex was found to be 1:1 (metal/ligand). The all data indicated that the tptz exhibits major coordination site behavior. Potential energy surface (PES) was calculated using the DFT / B3LYP / 6–311 G (d, p) method to determine the lowest energy state of the molecular structure. Geometric structure parameters and vibration wavenumbers calculated according to the lowest energy state were compared with experimental data. The electronic properties such as frontier molecular orbital analysis and Uv-Vis spectrum obtained at acetonitrile solvent and gas phase were also studied.). The [Zn(tptz)(Cl)2] complex was screened for antibacterial activity against Gram-positive, Gram-negative and yeast by using minimal inhibitory concentration method (MIC). [Zn(tptz)(Cl)2] has been found to show significant antimicrobial effects on gram (-), gram (+) and eukaryotic yeast. The DNA binding interactions was also determined experimentally by spectrophotometric and electrochemical methods.

Synthesis, structural, spectral, antioxidant, bioactivity and molecular docking investigations of a novel triazole derivative

The structural, spectroscopic and electronic properties of 4-(4-nitrophenyl)-5-(pyridin-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione have been analyzed by using single crystal X-ray diffraction (SCXRD), 1H and 13C NMR chemical shifts and FT-IR spectroscopic methods both theoretically and experimentally. The tautomeric (thiol and thione) energetic analysis results, structural optimization parameters (bond lengths and angles), vibrational wavenumbers, proton and carbon NMR chemical shifts, 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 quantum chemical method with 6-311++G(2d,2p) basis set to compare with the experimental results. The computed geometry parameters, vibrational wavenumbers, and NMR chemical shifts have been in good agreement with the experimental results. It should be noted that the radical scavenging activities of the title compound have been evaluated by using different test methods i.e. 2,2-Diphenyl-1-picrylhydrazyl (DPPH), N,N-dimethyl-p-phenylenediamine (DMPD) and 2,2'-azino-bis-(3-ethylbenzothiazoline-6-sulfonate) (ABTS). According to obtained results, the title compound displayed DPPH (SC50 19.42 ± 0.11 μg/mL), DMPD (SC50 21.13 ± 0.08 μg/mL) and ABTS (SC50 38.17 ± 0.25 μg/mL) scavenging activities. Also, these results have been compared with Butylated hydroxyanisole (BHA), Rutin (RUT) and Trolox (TRO) used as standard compounds. The physicochemical, pharmacokinetic, and toxicity features of the compound have been determined by using drug-likeness and in silico ADMET investigations. The interaction results with SARS-CoV-2 main protease (Mpro) of the title ligand compound have been analyzed via the help of molecular docking study. Communicated by Ramaswamy H. Sarma