Volume 238, Issue 4

In this study, pure cobalt oxide (Co 3 O 4 ) nanoparticles were synthesized using a simple hydrothermal approach. The effect of the reducing agent and reaction temperatures of the prepared products were examined. Co 3 O 4 is formed in the as-synthesized sample, at reaction temperature 190 °C was observed in the XRD pattern. The XPS survey scan spectrum showed the distinctive peaks of the Co and O elements and their valence states. FESEM and HRTEM revealed the particles as cubical in nature. Peak associated with the elements Co and O on the EDAX spectrum demonstrated the purity of the nanoparticles. Three electrode setups were used to measure the electrochemical properties of the synthesized nanoparticles. DTA curve corresponding exothermic peak at 225 °C and the crystallization of the final product was attributed for the third weight loss of 1.5 % in the temperature range of 280 °C to 450 °C. Formation of Co 3 O 4 was confirmed by the observed XRD diffraction peaks at 2 θ  = 36.83°, 59.82°, and 65.30°, which correspond to h k l planes (311), (511) and (440), respectively. The high-resolution Co2p spectra showed two prominent spin-orbital peaks, 2p 1/2 and 2p 3/2 , at 796.37 eV and 781.81 eV, respectively. The increase in temperature causes the particle size to grow ranges between 20 and 70 nm and the average particle size distribution in the TEM image is 42 nm. The integral area of the CV curve was measured during the CV measurement and as the as-prepared Co 3 O 4 electrode displays specific capacitance values of 154, 126, 81, 65, and 49 Fg −1 at various scan rates of 10, 20, 50, 70, and 100 mVs −1 , respectively.

In this present work, spinel cobalt ferrite nanoparticles (CoFe 2 O 4 NPs) and activated carbon-CoFe 2 O 4 nanocomposites (AC-CoFeO 4 NCs) were synthesized by simple co-precipitation method and used for photocatalytic dye degradation (PCD) of rhodamine-B (Rh-B) dye. The antimicrobial study of the as-synthesized CoFe 2 O 4 NPs was also performed. The as-synthesized CoFe 2 O 4 NPs and AC-CoFe 2 O 4 NCs were analyzed by ultraviolet spectroscopy (UV), Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD) studies, scanning electron spectroscopy (FE-SEM) techniques. Powder XRD analysis showed that the as-synthesized CoFeO 4 NPs and AC-CoFeO 4 NCs had average particle size of 18 nm and 46 nm, respectively. The FE-SEM showed that the CoFe 2 O 4 samples have sphere like morphology and were well decorated on activated carbon in order to provide high surface area. AC-CoFe 2 O 4 NCs have effectively used for the PCD of Rh-B dye with high efficiency. Furthermore, spinel CoFe 2 O 4 NPs acted as a more effective antimicrobial agent against Gram-negative and Gram-positive bacterial strains. Moreover, AC-CoFe 2 O 4 NCs can be used as the precursor materials for supercapacitor, sensors etc.

Our modern study is going to inspect new inclusion phenomena between the 1-butyl-2,3-dimethylimidazolium tetrafluoroborate [Bdmim]BF 4 ionic liquid (IL) and the host α-Cyclodextrin (α-CD) by a 1:1 ratio and newly formed inclusion complex was further explored by the 1 H-NMR, FT-IR, UV–vis spectroscopy, PXRD, DSC, and SEM analysis. Molecular docking was also performed to investigate the encapsulation of the inclusion complex in which orientation and it have been seen that the IL [Bdmim]BF 4 enters into the α-CD cavity with a 1:1 ratio was further established with the help of Job’s plot. Furthermore, the antibacterial activity of [Bdmim]BF 4 IL and its inclusion complex was verified against some Gram-positive and Gram-negative bacterial strains.

FT-Raman, UV-visible, infrared Fourier transform, and DFT approaches, were used on molecule 3-amino-2,5-dichloropyridine. An extensive analysis of the vibrational distribution energy has been undertaken for the complete assignments for all the vibrations. Also carried out atoms in molecules theory of topological analysis, reduced density gradient and electron localization function. The contacts among the giver and acceptor were studied through natural bond orbital. The estimated values for the orbital of the highest and orbital of the lowest for various solvents reflect the electron stimulation properties. The electronic transition was obtained by ultraviolet-visible spectroscopy and time dependent-density function theory method with several solvents. The molecule’s reactive regions are obtained by Fukui function and MEP exploration. The compound was subjected to non-linear optical investigations to determine its dipole moment, first-order polarizability, and hyperpolarizability.

Alkylated urea derivatives have found wide application as starting materials for the production of many drugs, including anticancer drugs, as well as in many other areas. In this work, we studied ethylurea crystalline hydrates using a complex of theoretical and experimental methods. The nature of the intermolecular interactions between ethylurea and water molecules is investigated using topological analyses such as atoms in molecules (AIM), non-covalent interaction (NCI), reduced density gradient (RDG), electron localized functions (ELF), and localized orbital locator (LOL). The hydrogen bond energy is in the range of 1.1295–14.4327 kcal/mol. Also, a highly correlated parabolic relationship between topological parameters ( E HB , ρ , and ∇ 2 ρ ) and H-bond length was determined. According to RDG data, with an increase in the number of water molecules in ethylurea clusters, the area corresponding to hydrogen bonds increases. The initial ethylurea and its crystalline hydrate were studied by FTIR spectroscopy and X-ray diffraction. The introduction of water molecules into the ethylurea crystal was proved by IR spectroscopy by the appearance of the corresponding absorption bands. X-ray diffraction showed that the initial ethylurea has intense peaks at 11.2, 16.8, 21.4, 22.24, 25.06, 25.78° 2 Ɵ , the intensity of which changes when water molecules are introduced into the crystal.

Optimisation of molecular geometry of the headline compound, 4-pyrrolidin-2-yl-pyridine (4P2YLP) was achieved theoretically exercising Density Functional Theory using B3LYP standard approach utilising basis set, 6-311++G(d,p). Using Gaussian 09, HOMO–LUMO analysis was achieved to comprehend the chemical activity and electronic properties of the heading compound. The least HOMO–LUMO gap was obtained for gas phase (5.6486). Bonding interlinkage of the fragments is accomplished by Natural Bonding Orbitals (NBO), as steadiness and chemical reactivity depend on the border molecular orbitals. The nucleophilic & electrophilic spots along with 3D charge transmission areas are determined using the Molecular Electrostatic Potential (MEP). Multiwfn 3.8 software with Pauli Repulsion (PR) & electron localization has been used to conduct ELF and LOL research. While LOL simply displays the most closely spaced orbitals overlapping, ELF displays the electron pair density. Non-linear response properties are analysed in a variety of solvents. The dipole moment (1.9039), polarizability (3.23017E-23 esu) & first order hyperpolarizability (1.51981E-30 esu) of water are the highest values among the selected solvents. Different solvents endured UV–Vis analysis employing TD-DFT technique and the absorption of maximum wavelength is accomplished. Fructose 5-dehydrogenase inhibitor activity by docking is investigated using molecular modelling procedures.

Nowadays, over 200 countries face a wellbeing emergency because of epidemiological disease COVID-19 caused by the SARS-CoV-2 virus. It will cause a very high effect on the world economy and the worldwide health sector. The present work is an investigation of the newly synthesized (Z)-2,6-bis(4-bromophenyl)-3,3-dimethyl-4-(2-(2,4,6-trichlorophenyl) hydrazono) piperidine (BBDTHP) molecule inhibitory potential against important protein targets of SARS-CoV-2 using computational approaches. For the title compound BBDTHP , spectroscopic characterization like FT-IR, 1 H-NMR, 13 C-NMR, 1 H– 1 H COSY and 1 H– 13 C COSY spectrum were carried out. The geometry of the compound had been optimized by the DFT method and its results were compared with the X-ray diffraction data. The calculated energies for the Highest occupied molecular orbital (HOMO) and the Lowest unoccupied molecular orbital (LUMO) showed the stability and reactivity of the title compound. The molecular electrostatic potential (MEP) picture was drawn using the same level of theory to visualize the chemical reactivity and charge distribution on the molecule. Molecular docking study performed for the synthesized compound revealed an efficient interaction with the COVID-19 protease and resulted in good activities. We hope the present study would help workers in the field to develop potential vaccines and therapeutics against the novel coronavirus. Virtual ADME studies were carried out as well and a relationship between biological, electronic and physicochemical qualifications of the target compound was determined. Toxicity prediction by computational technique for the title compound was also carried out. From the molecular dynamic simulations study, we confirmed hydrogen bonding interactions and stability of the molecule.

Obesity represents a significant global health issue that continues to escalate in prevalence. Interestingly, there is a less explored connection between obesity and compromised leptin function. Prior studies have highlighted the limited availability of drugs to address this issue hence, the relentless struggle against obesity persists and the need to develop new therapeutic strategies becomes necessary. In the present study, fatty acids from the seed of Cola lepidota were utilized to prevent antibody Fab fragment (9F8) (3VG0), an antagonist of leptin from binding to the leptin pocket of the human obesity receptor (ObR) thereby restoring ‘satiety’. This study is the first to investigate the effect of plant derived fatty acids from C. lepidota seed for the purpose of reversing leptin resistance in obesity condition. Our research employed experimental GCMS extraction technique and theoretical FT-IR and UV–vis analysis and compared result with those reported in literature. All computational methodologies were carried out within the framework of density functional theory (DFT) at the B3LYP/6-311++G(d,p) level of theory while molecular docking and pharmacokinetics studies were employed to investigate the biological activities and druglikeness of the compounds. Result shows that linoleic acid (LA), methylhexadecanoate (HXD), ocatadecanoic acid methyl ester (ODA) and Bis(2-ethylhexyl) phthalate (BISP) recorded energy gaps of 2.8216 eV, 7.4230 eV, 7.4244 eV, and 5.5849 eV respectively, suggesting that LA is the most reactive while BISP is the most stable as they recorded lowest and highest energy gaps respectively. The dipole moment ( μ ) result shows that LA recorded the highest dipole moment at 6.1119 Debye (D) indicating that it has the highest polarizability capacity. The order of polarizability is LA > BISP > HXD > ODA. The visualized electron localization function result shows that the red regions are electron rich, followed by yellow region then green and finally blue region. Electron density was distributed within the O and H atoms of the molecules indicating strong electronegativity nature of oxygen and hydrogen atoms of the compounds. LA, ODA and HXD absorbed light at the vacuum level UV region while BISP absorbed light at the UV visible region. The compounds exhibited C–H and C–O stretching vibrations except for ODA that lacks the C–O functional group. The compounds exhibited biological activities with the target receptor protein (leptin antagonist) with bis(-2ethylhexyl) phthalate (BISP) having a docking score of −4.4 kcal/mol and containing the highest number of favorable hydrogen bond interactions with LYS41, PRO42, GLN44, GLY43 residues along the polypeptide L chain and PRO173 along the polypeptide H chain of the receptor. These interactions predominantly induced conformational changes in the amino acid sequence of the protein, thereby disrupting its three-dimensional structure and mitigating the antagonistic effects at the leptin binding domain (LBD) of the human obesity receptor (ObR), thus, effectively reversing leptin resistance in obese condition. Importantly, the pharmacokinetics revealed favorable drug-like properties with no toxicity effects with respect to hepatotoxicity, immunotoxicity, cytotoxicity, mutagenicity, carcinogenicity and did not also penetrate the blood-brain barrier (BBB) or exhibit clearance delays. The therapeutic strategy presented in this study is highly thoughtful and capable of recording huge success in obesity management, thereby reducing the burden of obesity on other chronic diseases. Therefore, these compounds have positioned themselves as promising agents in leptin resistance reversal and obesity management, warranting significant interest as potential drug candidates.