Synthesis,spectral characterization,molecular docking studies,biological activity of (E)-2-((E)-3-(3,4,5-trimethoxyphenyl)allylidene) and (E)-N-phenyl 2-((E)-3-(3,4,5-trimethoxyphenyl)allylidene)hydrazinecarbothioamides and their Cu(II) complexes

Two slightly distorted octahedral complexes of copper(II) with (E)-2-((E)-3-(3,4,5-trimethoxyphenyl)allylidene)hydrazinecarbothioamide (L1) common name 3,4,5-trimethoxy-cinnamaldehydethiosemicarbazone and (E)-N-phenyl-2-((E)-3-(3,4,5-trimethoxyphenyl)-allylidene)hydrazinecarbothioamide (L2) common name 3,4,5-trimethoxycinnamaldehyde-4-phenylthiosemicarbazone have been synthesized. The two free ligands and their copper(II) complexes were characterized by spectroscopic techniques like FT-IR, FT-Raman, UV, EPR, Powder X-ray diffraction and cyclic voltammetry. The EPR spectra evidenced a rhombically distorted octahedron geometry for both the copper(II) complexes. The band gap calculations for the ligands L1, L2 and their complexes Cu(L1)₂Cl₂ and Cu(L2)₂Cl₂ were found to be 2.98, 2.61, 2.66 and 2.50 eV respectively. Cu(L1)₂Cl₂ and Cu(L2)₂Cl₂ have shown 50% of viability at 80 μg/ml and 60 μg/ml. The anti-oxidant activity study revealed that the compounds are good reductants of DPPH radical. Moderate to good anti-bacterial activity is shown by the compounds against the Gram-positive and Gram-negative bacteria. Molecular docking studies have been carried out to predict the orientation and binding mode of analysis in the active site. The synthesized ligand and complex well occupy (catalytic triad and adenine-binding site) in the active site of β-ketoacyl-acyl carrier protein synthase III enzyme, and also well occupy in helix 11 (in the DCS complex) of human estrogen receptor. Moreover they form water mediated hydrogen bond and hydrogen bond with Cys530 residue.     

Synthesis of the first mixed ligand Mn (II) and Cd (II) complexes of 4-methoxy-pyridine-2-carboxylic acid,molecular docking studies and investigation of their anti-tumor effects in vitro

The first mixed ligand Mn (II) and Cd (II) complexes containing 4-methoxy-pyridine-2-carboxylic acid (4-mpic) and 4,4′-dimethyl-2,2′-bipyridine (dmbpy) were synthesized in this study. The geometric structures of [Mn(4-mpic)₂(dmbpy)] (complex 1 ) and [Cd(4-mpic)₂(dmbpy)] (complex 2 ) were determined by single crystal X-Ray diffraction method. FT-IR and UV–Vis spectra were also recorded to investigate vibrational and electronic properties of complexes 1 and 2 . Density functional theory (DFT) calculations were also carried out to provide a deep understanding in geometric, spectroscopic, electronic and nonlinear optical (NLO) properties of complexes 1 and 2 . The first-order hyperpolarizibility (β) parameter calculated as 332.9736 × 10⁻³⁰ esu demonstrated that complex 1 is an extremely promising candidate to NLO materials. Natural bond orbital (NBO) analysis not only verified the distorted octahedral geometries of central metal ions, but also found out the high-energy interactions responsible for biological activities for complexes 1 and 2 . Anti-cancer activities of complexes 1 and 2 were tested on human breast carcinoma cell line MCF-7 (ER and PR positive, HER2 negative) and the triple negative breast carcinoma cell line MDA-MB 231 (ER, PR and HER2 negative). Dose–response relationship derived from MTT assays indicates that complexes 1 and 2 are showing concentration-dependent effects, which could suggest a potential use for these drug combinations in cancer cell lines.     

Synthesis,characterization, computational,excited state properties,wave function and molecular docking studies of (E)-1-(perfluorophenyl)-N-(p-tolyl) methanimine

The compound (E)-1-(perfluorophenyl)-N-(p-tolyl)methanimine (PFPT) was synthesized and characterized by the Infrared, UV–Visible, and NMR analysis. Using density functional theory, the current work is a set of theoretical studies on PFPT. The compound molecular structure and geometry were defined using DFT. Topological studies, like electron localized function, localized orbital locator, average localized ionization energy, and reduced density gradient studies, were done with the Multiwfn-3.8 to find the main binding areas and weak interactions in the molecule. Using the IEFPCM solvation model used to study the calculated UV–Visible spectrum, we used two different solvents. The HOMO-LUMO, MEP, and NLO properties were carried out by DFT/B3LYP/cc-pVDZ in the gas phase. The NBO calculations are used to study how charges move between and within the molecule and the stability of this molecule. A pharmacological analysis is done using an online tool like Swiss-ADME, to see if the molecule could be a potential drug candidate; this evaluation looks at the drug-likeness, ADME, and eco-friendly toxicity properties of the PFPT molecule. Auto-dock suite and Discovery studio Visualizer are used to do molecular docking against 2QFA protein.     

Synthesis,structural and theoretical investigations on 3-diethyl 2-({4-[3-ethoxy-2-(ethoxycarbonyl)-3-oxo-2-phenylpropyl]-2,5-dimethylphenyl}methyl)-2-phenylpropanedioate

Because bioactive ester derivatives are important pharmacophores, the current study focuses on the synthesis and evaluation of their pharmacological activity. In this case, novel 1,3-diethyl 2-(4-[3-ethoxy-2-(ethoxycarbonyl)-3-oxo-2-phenylpropyl]-2,5-dimethylphenylmethyl)-2-phenylpropanedioate (C₃₆H₄₂O₈) was synthesized in good yield. Elemental analysis, mass spectroscopy, FT-IR and NMR spectroscopy are used to analyse the compound. The X-ray diffraction examination of a single crystal indicates that the molecular structure crystallises in the monoclinic space group P21/n, with half of the molecule being crystallographically unique (Z' = 0.5) with Z = 2. Surprisingly, the inversion centre is located at the centre of the methyl-substituted benzene ring, which generates the entire molecule via symmetry operation. Crystallographic and computational chemistry technologies are used to examine the nature and strength of intermolecular interactions amongst inversion-related dimers (Hirshfeld surface, energy framework, QTAIM and NCI analysis). Koopman's approximation was used to calculate the frontier molecular orbitals, HOMO-LUMO energy gap, and associated reactive parameters. Furthermore, molecular docking experiments demonstrated the compound with Antieczematic proteins as well as protein-ligand interactions, hydrogen bond interactions are delibrated.     

Nature of MoH···I bonds in Cp2Mo(L)H···I‐C≡C‐R Complexes (L=H,CN, PPh2, C(CH3)3; R=NO2, Cl,Br, H,OH, CH3, NH2)

The nature of the MoH···I bond in Cp₂Mo(L)H···I‐C≡C‐R (L= H, CN, PPh₂, C(CH₃)₃; R=NO₂, Cl, Br, H, OH, CH₃, NH₂) was investigated using electrostatic potential analysis, topological analysis of the electron density, energy decomposition analysis and natural bond orbital analysis. The calculated results show that MoH···I interactions in the title complexes belong to halogen‐hydride bond, which is similar to halogen bonds, not hydrogen bonds. Different to the classical halogen bonds, the directionality of MoH···I bond is low; Although electrostatic interaction is dorminant, the orbital interactions also play important roles in this kind of halogen bond, and steric interactions are weak; the strength of H···I bond can tuned by the most positive electrostatic potential of the I atom. As the electron‐withdrawing ability of the R substituent in the alkyne increases, the electrostatic potential maximum of the I atom increases, which enhances the strength of the H···I halogen bond, as well as the electron transfer.     

Spectroscopic,DFT study,and molecular docking investigation of N-(3-methylcyclohexyl)-2-phenylcyclopropane-1-carbohydrazide as a potential antimicrobial drug

Detailed theoretical molecular modeling, spectral (NMR, FT-IR, and UV–vis) analysis, electronic properties, and in silico biological study of N-(3-Methylcyclohexyl)-2-phenyl cyclopropane-1-carbohydrazide (PI2) has been studied in this present research using experimental and electronic structure theory calculations based on density functional theory (DFT). While the quantum calculations were done using DFT method at the B3LYP/6-31+G(d) level of theory, the characterization of PI2 was carried out with ¹HNMR, UV-vs, and FT-IR spectroscopy. The major vibrations recorded for the studied compound were those of amide, CC, C–C, N–H, and C–H stretch. The UV–visible excited states calculation using Time Dependent Density Functional Theory (TD-DFT) showed the highest orbital contributions in S₀ – S₅ with π→π* assignment for all the studied phases. The visual study of weak interaction (NCI), nonlinear optics, and the natural bond orbital (NBO) results showed majorly a steric effect due to strong repulsive forces and van der Waals forces, a better NLO property in the studied compound as compared with urea (standard) and the intramolecular charge transfer in the studied compound showed the highest energy of stabilization of 66.79KCal/Mol for the donor – acceptor interaction of LP (1) N23 → π*C₂₅ - O₂₆ respectively. Molecular docking investigation of PI2 was achieved using six (6) target proteins from which two were gram negative; Escherichia coli (2NYU) and Pseudomonas aeruginosa (7CID), 2 g positive; Staphylococcus aureus (6P9J) and Streptococcus pyogenes (1MG1), one helminth; Ascaris lumbricoides (3FJU) and one fungus; Candida albican (6TZ6). The PI2 docked results were compared with the docked results obtained for the standard drugs (Ciprofloxacin, Albendazole, and Fluconazole). The studied structure showed the highest binding affinity of ?8.5 kcal/Mol for 1MG1 as compared with ?6.9 kcal/Mol for that of the standard drug. Finally, ADMET properties of PI2 were computed and the result showed a better drug property of the studied compound.     

A new dinuclear copper (II) complex of 2,5–Furandicarboxyclic acid with 4(5)‐Methylimidazole as a high potential α‐glucosidase inhibitor: Synthesis,Crystal structure,Cytotoxicity study,and TD/DFT calculations

A new dinuclear copper (II) complex of 2,5–furandicarboxyclic acid with 4(5)‐methylimidazole, [Cu (FDCA)((4(5)MeI)₂]₂·2H₂O, was synthesized, and its structure characterized by XRD, FT–IR and UV–Vis spectroscopic techniques. The α‐glucosidase inhibition and cytotoxicity study of the synthesized Cu (II) complex were determined by IC₅₀ values. The optimized geometry and vibrational harmonic frequencies for the Cu (II) complex were obtained by using Density Functional Theory (DFT) of HSEh1PBE/6–311++G(d,p)/LanL2DZ level. TD‐DFT/HSEh1PBE/6–311++G(d,p)/LanL2DZ level with CPCM model was applied to examine the electronic spectral properties and major contributions were determined via Swizard program. To investigate linear and nonlinear optical behavior of the synthesized Cu (II) complex, the α, Δα and χ⁽¹⁾/β, γ and χ⁽³⁾ parameters called linear/nonlinear optical parameters in gas phase and ethanol solvent were computed at the same level and basis set. Furthermore, molecular electrostatic potential (MEP) surface was determined by using the same level. The docking study of the Cu (II) complex to the binding site of the target protein (the template structure S. cerevisiae isomaltase) is fulfilled. Natural bond orbital (NBO) analysis was used to investigate the hyperconjugative interactions, inter‐ and intra‐molecular bonding and to determine coordination around Cu (II) ion. Finally, present work is the first remarkable scientific report of mixed‐ligand (H₂FDCA and 4(5)MeI) Cu (II) complex as novel drug candidate for DM II. It is also determined that microscopic third?NLO parameters for the Cu (II) complex is remarkable.     

Design,synthesis and characterization of a series of 6-substituted-4-hydroxy-1-(2-substitutedthiazol-4-yl)quinolin-2(1H)-one derivatives and evaluation of their in vitro anticancer and antibacterial activity

The current research work deals with the design, synthesis and characterization of a series of 6-substituted-4-hydroxy-1-(2-substitutedthiazol-4-yl)quinolin-2(1H)-one derivatives [III(a-d)(1–3)] and evaluation of their in-vitro anticancer activity against MDA-MB (Breast cancer) and A549 (Lung cancer) cell lines based upon MTT assay and in-vitro antibacterial by the measurement of zone of inhibition and determining the Minimum Inhibitory Concentration (MIC). All the synthesized compounds were characterized by UV, IR, ¹H NMR and ¹³C NMR spectral data.Molecular docking studies of the title compounds were carried out using Molegro Virtual Docker (MVD-2013, 6.0) software. The synthesized compounds exhibited well conserved hydrogen bond interactions with one or more amino acid residues in the active pocket of EGFRK tyrosine kinase domain (PDB ID: 1m17) for docking study on anticancer activity and S. aureus DNA Gyrase domain complexed with a ciprofloxacin inhibitor (PDB ID: 2XCT) for antibacterial docking study. All synthesized derivatives were potent against A549 (Lung cancer) cell line as compared to MDA-MB (Breast cancer) cell line. Compound 2-(4-(4-hydroxy-6-methyl-2-oxoquinolin-1(2H)-yl)thiazol-2-yl)hydrazin-1-ium iodide (IIId-2) was found to be the most cytotoxic as compared to the other synthesized derivatives, with IC₅₀ values of 346.12 μg/mL against A549 (Lung cancer) cell line, however all synthesized derivatives were found to be a poor antibacterial agent when compared with standard ciprofloxacin.Thus, the synthesized derivatives possessed a potential to bind with some of the residues of the active site and can be further developed into potential pharmacological agents.     

Synthesis,crystal structure,and density functional theory study of a new compound 4-(2-chlorobenzyl)-1-(5-fluoro-2-hydroxy-3-(thiomorpholinomethyl)phenyl [1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one

In this paper, a novel SHP244 derivative 4-(2-chlorobenzyl)-1- (5-fluoro-2-hydroxy-3- [thiomorph-olinomethyl] phenyl)- [1,2,4]triazolo [4,3-a] quinazolin-5(4H)-one was synthesized through five steps. The single crystals were grown in a suitable solvent system (dichloromethane and methanol). Its structure was confirmed by ¹H NMR, ¹³C NMR spectroscopy, ESI-MS, m/z: 534.12[M-H] (MS), FT-IR, and X-ray single crystal diffraction. The crystal structure of the title compound was optimized by density functional theory (DFT) calculation. The crystal structure after X-ray single crystal diffraction was compared with the structure optimized by DFT calculation, and the result shows that the two structures are consistent. In order to explore certain physical and chemical properties, the frontier molecular orbital and molecular electrostatic potential of the title compound were analyzed. In addition, the docking of the title compound to the target protein was studied to understand the docking effect of the compound with the target protein.     

Synthesis,structural, computational,electronic spectra,wave function properties and molecular docking studies of (Z)-4-(((5-methylfuran-2-yl)methylene)amino)-N-(thiazol-2-yl)benzenesulfonamide

The (Z)-4-(((5-methylfuran-2-yl) methylene)amino)-N -(thiazol-2-yl) benzene sulfonamide (5M2FTH) was synthesized and characterized by the Infrared, UV–Visible, and NMR analysis. Using density functional theory, the current work is a set of theoretical studies on 5M2FTH. The compound molecular structure and geometry were defined using DFT. Topological studies, like ELF, LOL, ALIE, and RDG studies, were done with the Multiwfn-3.8 to find the main binding areas and weak interactions in the molecule. UV spectra was simulated using TD-DFT with implicit solvation model. The HOMO-LUMO, MEP, and NLO properties were carried out in the gas phase. The NBO calculations are used to study how charges move between and within the molecule and stability of this molecule. Pharmacological analysis was performed using Swiss-ADME and found that the compound is a potential drug candidate. PASS analysis revealed that the molecule can show antiparasitic properties which is confirmed by molecular docking against the target protein.     

Synthesis,Computational, Electronic spectra,and molecular docking studies of 4-((diphenylmethylene)amino)-N-(pyrimidin-2-yl)benzenesulfonamide

The 4-((diphenylmethylene)amino)-N-(pyrimidin-2-yl)benzenesulfonamide (BENDA) was synthesized and characterized by the Infrared, UV-Visible, and NMR analysis. Using density functional theory, the current work is a set of theoretical studies on BENDA. The compound molecular structure and geometry were defined using DFT. Topological studies, like ELF, LOL, ALIE, and RDG studies, were done with the Multiwfn-3.8 to find the main binding areas and weak interactions in the molecule. Using the IEFPCM solvation model was used to study the calculated UV-Visible spectrum. The HOMO-LUMO, MEP, and NLO properties were carried out in the gas phase. The NBO calculations are used to study how charges move between and within the molecule and the stability of this molecule. A pharmacological analysis is done using an online tool like Swiss-ADME, to see if the molecule could be a potential drug candidate; this evaluation looks at the drug-likeness, ADME, and eco-friendly toxicity properties of the BENDA molecule. Auto-dock suite and Discovery studio Visualizer are used to do molecular docking against 5UVC protein.     

Synthesis,characterization, computational,excited state properties,wave function,and molecular docking studies of (E)-4-((2-hydroxybenzylidene)amino)N-(thiazol-2-yl) benzenesulfonamide

The compound (E)-4-((2-hydroxybenzylidene)amino)N-(thiazol-2-yl) benzene sulfonamide (SATH) was synthesized and characterized by the Infrared, UV–Visible, and NMR analysis. Using density functional theory, the current work is a set of theoretical studies on SATH. The compound molecular structure and geometry were defined using DFT. Topological studies, like ELF, LOL, ALIE, and RDG studies, were done with the Multiwfn-3.8 to find the main binding areas and weak interactions in the molecule. Using the IEFPCM solvation model was used to study the calculated UV–Visible spectrum. The HOMO-LUMO, MEP, and NLO properties were carried out DFT/B3LYP/cc-pVDZ basis set in the gas phase. The NBO calculations are used to study how charges move between and within the molecule and the stability of this molecule. A pharmacological analysis is done using an online tool like Swiss-ADME, to see if the molecule could be a potential drug candidate; this evaluation looks at the drug-likeness, ADME, and eco-friendly toxicity properties of the PFPT molecule. Auto-dock suite and Discovery studio Visualizer are used to do molecular docking against 6ZZB protein.     

Spectroscopic,anti-bacterial,anti-cancer and molecular docking of Pd(II) and Pt(II) complexes with (E)-4-((dimethylamino)methyl)-2-((4,5-dimethylthiazol-2-yl)diazenyl)phenol ligand

New ligand (E)-4-((dimethylamino)methyl)-2-((4,5-dimethylthiazol-2-yl)diazenyl)phenol (HDmazo) was prepared by the coupling reaction between 4,5-dimethylthiazol-2-amine and 4-((dimethylamino)methyl)phenol. Moreover, the [MCl₂(HDmazo)] and [M(HDmazo)₂] [M^II = Pd and Pt] were prepared using the direct reaction of equivalent molar of HDmazo and Na₂PdCl₄ or K₂PtCl₄. The HDmazo and its complexes were investigated by different spectroscopic techniques. In complexes (1–2) HDmazo ligand behaves as bidentate style through the nitrogen of azo group and nitrogen of thiazole ring towards Pd(II) and Pt(II). Or in a bidentate fashion via the oxygen atom of the hydroxylate group and nitrogen atom of azo group as mono-anion in complexes (3–4). Further, the study of biological activity against four pathogenic bacteria showed that compound (3) exhibited good activity compared to other compounds. Additional the anti-tumor action against A2870 cell lines was screened, and the complexes (1) and (2) displayed good activity with 7.45 ± 0.98 µM and 13.23 ± 1.43 µM, respectively. The binding mechanism of the prepared compounds with EGFR tyrosine kinase, was investigated using molecular docking experiments.     

2-Imino 2<Emphasis Type="Italic">H</Emphasis>-chromene and 2-(phenylimino) 2<Emphasis Type="Italic">H</Emphasis>-chromene 3-aryl carboxamide derivatives as novel cytotoxic agents: synthesis,biological assay,and molecular docking study

The inhibition of AKR₁B₁₀ has been recognized as a potential therapeutic approach to the treatment of various types of cancers. A novel series of compounds with imino-2H-chromen and phenylimino-2H-chromen scaffolds were synthesized by Knoevenagel condensation reaction. The in vitro cytotoxic activity of synthesized compounds was evaluated against MOLT-4 and SK-OV-3 cells. Among the tested compounds, N-(3,4-dimethoxyphenyl)-2-(phenylimino)-2H-chromene-3-carboxamide (8g) demonstrated potent inhibitory activity against both examined cell lines. The results of the molecular docking study suggested that this compound is involved in critical hydrogen-bonding interactions with the Val301 and Lue302 of AKR₁B₁₀ catalytic site.     

Theoretical investigations on nonlinear optical and spectroscopic properties of 6-(3,3,4,4,4-pentafluoro-2-hydroxy-1-butenyl)-2,4-pyrimidinedione: An efficient NLO material

In this study, quantum chemical calculations of geometric parameters, conformational, natural bond orbital (NBO) and nonlinear optical (NLO) properties, vibrational frequencies, ¹H and ¹³C NMR chemical shifts of the title molecule [C₉H₇F₅N₂O₃] in the ground state have been calculated with the help of Density Functional Theory (DFT-B3LYP/6-311++G(d,p)) and Hartree-Fock (HF/6-311++G(d,p)) methods. The optimized geometric parameters, vibrational frequencies, ¹H and ¹³C NMR chemical shifts values are compared with experimental values of the investigated molecules. Comparison between experimental and theoretical results showed that B3LYP/6-311++G(d,p) method is able to provide more satisfactory results. In order to understand this phenomenon in the context of molecular orbital picture, we examined the molecular frontier orbital energies (HOMO, HOMO-1, LUMO, and LUMO + 1), the energy difference (ΔE) between E _HOMO and E _LUMO, electronegativity (χ), hardness (η), softness (S) calculated by HF/6-311++G(d,p) and B3LYP/6-311++G(d,p) levels. The molecular surfaces, Mulliken, NBO, and Atomic polar tensor (APT) charges of the investigated molecule have also been calculated by using the same methods.     

Synthesis,computational, molecular docking studies and photophysical properties of (Z)-N-(pyrimidin-2-yl)-4-(thiophen-2-ylmethylene)amino) benzenesulfonamide

The (Z)-N-(pyrimidin-2-yl)-4-(thiophen-2-ylmethylene)amino) benzenesulfonamide (TH2DA) were synthesized and characterized by the Infrared, UV–Visible, and NMR analysis. Using density functional theory, the current work is a set of theoretical studies on TH2DA. The compound molecular structure and geometry were defined using DFT. Topological studies, like ELF, LOL, ALIE, and RDG studies, were done with the Multiwfn-3.8 to find the main binding areas and weak interactions in the molecule. Using the IEFPCM solvation model were used to study the calculated UV–Visible spectrum. The HOMO-LUMO, MEP, and NLO properties were carried out in the gas phase. The NBO calculations are used to study how charges move between and within the molecule and stability of this molecule. A pharmacological analysis is done using online tool like Swiss-ADME, to see if the molecule could be potential drug candidate; this evaluation looks at the drug-likeness, ADME and eco-friendly toxicity properties of the TH2DA molecule. Auto-dock suite and Discovery studio Visualizer are used to do molecular docking studies.     

Synthesis,XRD, spectral (IR,UV–Vis,NMR) characterization and quantum chemical exploration of benzoimidazole‐based hydrazones: A synergistic experimental‐computational analysis

Present study advocates the joint experimental and computational studies of two potent benzoimidazole‐based hydrazones with chemical formula C₂₃H₁₈F₂N₄O ( 5a ) and C₂₅H₂₂FN₅O₃ ( 5b ). Both 5a and 5b were synthesized and resolved into their crystal structures using SC‐XRD for the assessment of bond lengths, bond angles, unit cells and space groups. The structures of 5a and 5b were chemically characterized using infrared (FT‐IR), UV–Visible, nuclear magnetic resonance (¹H‐NMR and ¹³C‐NMR), EIMS and elemental analysis. DFT at M06‐2X/6‐31G(d,p) level of theory was performed to get optimized structures and countercheck the experimental findings. Overall, DFT findings show excellent concurrence with the experimental data which confirms the purity of both compounds. FMO, NBO analysis, MEP surfaces and nonlinear optical (NLO) properties were explored at same level of theory. UV–Vis analysis at TDDFT/M06‐2X/6‐31G(d,p) level of theory showed that 5b is red shifted with λ_max 331.69 nm as compared to 5a with λ_max 240.25 nm. Global reactivity parameters were estimated using energy of FMOs indicated the greater harness value than the softness values of 5a and 5b . NBO analysis confirmed that the presence of non‐covalent interactions, hydrogen bonding and hyper conjugative interactions are pivotal cause for the existence of 5a and 5b in the solid‐state. NLO results of 5a and 5b were observed better than standard molecule recommended the NLO activity of said molecules for optoelectronic applications.     

A theoretical prediction of the molecular and electronic structures,thermodynamic properties,and stability of 1,3-diazido-2-methyl-2-nitropropane (DAMNP)

1,3-Diazido-2-methyl-2-nitropropane (DAMNP) is a newly synthesized azido compound and may be a potential candidate of the plasticizer of propellants. For better understanding its properties, the molecular conformations, electronic structure, IR spectrum, thermodynamic properties, pyrolysis mechanism, and specific impulse (I _S) were studied using the B3LYP/6-31++G** method of density functional theory (DFT). The electronic structure of DAMNP was analyzed by the natural atomic charges, bond orders, donor–acceptor interactions, and molecular electrostatic potential (MEP). Results show that the main contributions to the highest occupied molecular orbital and the lowest unoccupied molecular orbital are from –N₃ and –NO₂, respectively. The most negative area on the MEP locates at the O atoms of –NO₂, which agrees with the atomic charges distributions. The pyrolysis mechanism was investigated by considering three possible bond dissociations (C–N₃, C–NO₂, and N–N₂). Results show that the pyrolysis of DAMNP starts from the rupture of N–N₂ finished cooperatively via the H-transfer process to eliminate N₂. The lowest energy needed for pyrolysis is 165.13 kJ mol^?1. To verify the reliability of the method, the organic azido compound CH₃N₃ was also considered. DAMNP has a slightly higher thermal stability than CH₃N₃. However, using DAMNP to replace the plasticizer nitroglycerin of the nitramine modified double-base propellant leads to a decrease in I _S. Therefore, whether DAMNP can be really used as a plasticizer or not is worth further considerations.     

Photophysical properties of (E)-4-((1-phenylethylidene)amino)-N-(pyrimidin-2-yl) benzenesulfonamide; synthesis,characterization, wavefunction and docking studies

The (E)-4-((1-phenylethylidene)amino)-N-(pyrimidin-2-yl) benzenesulfonamide (ACEDA) were synthesized and characterized by the Infrared, UV–Visible, and NMR analysis. Using density functional theory, the current work is a set of theoretical studies on ACEDA. The compound molecular structure and geometry were defined using DFT. Topological studies, like ELF, LOL, ALIE, and RDG studies, were done with the Multiwfn-3.8 to find the main binding areas and weak interactions in the molecule. Using the IEFPCM solvation model were used to study the calculated UV–Visible spectrum. The HOMO-LUMO, MEP, and NLO properties were carried out using DFT/B3LYP/cc-pVDZ basis set. The NBO calculations are used to study how charges move between and within the molecule and stability of this molecule. A pharmacological analysis is done using online tool like Swiss-ADME, to see if the molecule could be potential drug candidate; this evaluation looks at the drug-likeness, ADME and eco-friendly toxicity properties of the ACEDA molecule. Auto-dock suite and Discovery studio Visualizer are used to do molecular docking.