[Interaction between depression and insomnia under acupuncture treatment: a secondary analysis of a randomized controlled trial].

OBJECTIVE: To explore the interaction between emotional and insomnia symptom improvement in comorbid depression and insomnia patients treated with optimized acupuncture. METHODS: A secondary analysis was conducted on a multicenter randomized controlled trial of acupuncture treatment for comorbid depression and insomnia. One hundred and forty patients with comorbid depression and insomnia were randomly assigned to an optimized acupuncture group (70 cases, 8 cases dropped out) and a conventional acupuncture group (70 cases, 8 cases dropped out). The patients in the conventional acupuncture group were treated with acupuncture at Yintang (GV 24+), Baihui (GV 20), bilateral Hegu (LI 4) and Taichong (LR 3); the patients in the optimized acupuncture group were treated with additional acupuncture at bilateral Lieque (LU 7), Zhaohai (KI 6), and intradermal needling was applied alternately at bilateral Xinshu (BL 15) and Danshu (BL 19), Shenshu (BL 23) and Anmian (Extra). Both groups received treatments twice a week for six weeks. The Hamilton depression scale-24 (HAMD-24) and Pittsburgh sleep quality index (PSQI) scores were observed before and after treatment for both groups. Mediation analysis was used to assess the mesomeric effect of PSQI and HAMD-24 emotional factors, and latent profile analysis categorized patients into subgroups based on HAMD-24 scores, followed by between-group efficacy comparisons. RESULTS: The indirect effect of the optimized acupuncture on improving depression emotions through PSQI was 3.052 (95%CI [1.407, 4.697]), accounting for 77.5% of the total effect. Conversely, the indirect effect of improving PSQI through the optimized protocol on depression emotions was 0.479 (95%CI [0.024, 0.935]), representing 14.8% of the total effect. Latent profile analysis identified 3 categories based on emotional and insomnia symptoms, and statistically significant differences in efficacy favoring the optimized acupuncture protocol over the conventional acupuncture protocol were observed only in the subgroup with relatively mild depression and insomnia symptoms (PSQI: 95%CI [-10.98, -5.44], P<0.001; HAMD-24: 95%CI [-12.31, -3.73], P =0.001). CONCLUSION: The optimized acupuncture protocol primarily improves insomnia symptoms and further improves depression emotions. Its efficacy advantages are more evident in patients with mild symptoms compared with the conventional acupuncture protocol.

Assessing and decoupling ecosystem services evolution in karst areas: A multi-model approach to support land management decision-making.

Incorporating Ecosystem Service Value (ESV) into land use planning provides a fresh perspective for informed land management decisions. ESV, influenced by socio-economic and natural factors, has complex driving mechanisms, particularly in China's southwestern karst regions. Studying mediating variables helps elucidate these mechanisms. Further research into ecosystem services interactions and effective land use policies in karst areas is needed. This study evaluates the ESV of Guizhou Province, located in southern China's karst region, using the benefit transfer approach. Combining the Guizhou Provincial Land Use Planning Outline (2006-2020) with the multi-objective programming (MOP) model optimized by genetic algorithm and the patch-generating land use simulation (PLUS) model, four future development scenarios were designed. The response of ESV to land use and land cover (LULC) changes at the county scale under four different development scenarios from 2000 to 2020 and in the future was analyzed. A partial least squares structural equation model (PLS-SEM) was used to decouple the driving mechanism affecting ESV. The results show that over the past two decades, with the implementation of various ecological restoration projects, the total ESV has increased. The ESV for natural development scenarios, ecological conservation scenarios, economic development scenarios, and sustainable development scenarios are CNY 238.278 billion, CNY 400.514 billion, CNY 283.201 billion, and CNY 323.615 billion, respectively. The direct impacts of karst surface characteristic factors (KSCF), meteorological factors (MF), socio-economic factors (SEF) and transportation location factors (TLF) on ESV are positive (0.098), negative (-0.098), positive (0.336), and positive (0.109) respectively. The total effect of KSCF on ESV through influencing socio-economic factors and LULC is (-0.738), with SEF playing a complete mediating role. MF indirectly affect ESV by influencing LULC, with LULC playing a complete mediating role in this process. The PLS-SEM model shows that under the dominant position of LULC, the interaction between natural environmental factors and socio-economic factors on ESV is very complex. This study offers valuable insights that can guide managers in this region, as well as in other karst regions globally, in the development of sustainable land use policies.

Spectroscopic, quantum chemical investigation and molecular docking studies on N-(2-benzoylamino) phenyl benzamide: A novel SARS-CoV-2 drug.

The present work describes the structural and spectral properties of N-(2-benzoylamino) phenyl benzamide (NBPB). The geometrical parameters of NBPB molecule such as bond lengths, bond angles and dihedral angles are calculated and compared with experimental values. The assigned vibrational wave numbers are in good agreement with the experimental FTIR and FT Raman spectra. The vibrational frequency of C=O stretching was downshifted to a lower wave number (red shift) due to mesomeric effect. The UV-Vis spectrum of the title compound was simulated and validated experimentally. The energy gap and charge transfer interaction of the title molecule were studied using frontier molecular orbital analysis. The electrophilic and nucleophilic reactivity sites of NBPB were investigated through the analysis of the molecular electrostatic potential surface and the Fukui function. An assessment of the intramolecular stabilization interactions of the molecule was performed using natural bond orbital analysis. The drug-likeness parameter was calculated. To investigate the inhibitory potential of the molecule, molecular docking analysis was conducted against SARS-CoV-2 proteins, revealing its capability to serve as a novel inhibitor against SARS-CoV-2. The high binding affinity of NBPB molecule was due to the presence of hydrogen bonds along with different hydrophobic interactions between the drug and the SARS-CoV-2 protein receptor. Hence, the title molecule is identified to be a potential candidate for SARS-CoV-2.

Theoretical investigation of substituent effects on the relative stabilities and electronic structure of [BnXn]2- clusters.

In this study, we provide a theoretical evaluation of relative stabilities and electronic structure for [BnXn]2- clusters (n = 10, 12, 13, 14, 15, 16). Structural and electronic characteristics of [BnXn]2- clusters are examined by comparison with the [B12X12]2- counterparts with a focus on the substituent effects (X = H, F, Cl, Br, CN, BO, OH, NH2) on the electronic structure, electron detachment energies, formation enthalpies, and charge distributions. For the electronic structure and electron detachment energies, substituent effects on boron clusters are shown to follow a very similar trend to the mesomeric and inductive effects (± M and ± I) of π-conjugated systems, and the most stable derivatives in terms of HOMO/LUMO and electron detachment energies are calculated for CN and BO substituents due to strong -M effects. In the case of formation enthalpies for larger boron clusters (n ≥ 13), the icosahedral barrier is shown to increase with the halogen and CN substitution, whereas it is possible to reduce the icosahedral barrier for the cases of X = OH and NH2. It is shown that this reduction results from destabilizing the [B12X12]2- cluster with electronic (+ M) and symmetry effects induced by OH and NH2 ligands.

The density polarization reveals directions of electron displacements due to the substituent effect: Analysis performed on a metal-organic Mo-Oxo catalyst.

Some Mo-oxo complexes bearing pyridine rings have the capability for dihydrogen production from water. However, energy barrier and overall energy vary depending on the effect exerted by several substituent groups located at different positions around one or more pyridine rings which are ligands of these compounds. Based on the Karunadasa and coworkers investigation where the para-position was experimentally tested in compounds derivatised from the 2,6-bis[1,1-bis(2-pyridil)ethyl]-pyridine oxo-molybdenum complex synthesized (Karunadasa et al., Nature, 2010, 464, 1329), we tested the combined effect of electron-withdrawing and electron-donating groups simulated as perturbations represented by point-charges. Then, we used the density polarization concept, δρ(r), a local reactivity descriptor corresponding to the partially integrated linear response function, χ(r, r') (a non-local reactivity descriptor), which is able to reveal different displacements of π-electrons on molecular structures. We perturbed the para-positions in the pentadentate ligand 2,6-bis[1,1-bis(2-pyridil)ethyl]-pyridine in the Mo-based complex by means of point-charges. They were located in three different configurations of the organic ligand (trans, geminal, and cis) which could help to explain energy barriers and overall energy of reactions catalyzed by this type of Mo-complexes. Our results indicate that the trans configuration of point-charges induces the most amount of fraction of electron shifted on the complex. A Mo-based complex bearing the same trans configuration for electron-withdrawing and electron-donating substituent groups (cyano and amino, respectively), leads to a kinetically more favorable H2 release than the cis or geminal configuration of the substituent groups aforementioned.

Computational Studies on Optoelectronic and Nonlinear Properties of Octaphyrin Derivatives.

The electronic and nonlinear optical (NLO) properties of octaphyrin derivatives were studied by employing the DFT/TDFT at CAM-B3LYP/6-311++G (2d, 2p) level of the theory. Thiophene, phenyl, methyl and cyano moieties were substituted on the molecular framework of octaphyrin core, in order to observe the change in optoelectronic and nonlinear response of these systems. The frontier molecular orbital studies and values of electron affinity reveals that the studied compounds are stable against the oxygen and moisture present in air. The calculated ionization energies, adiabatic electron affinity and reorganization energy values indicate that octaphyrin derivatives can be employed as effective n-type material for Organic Light Emitting Diodes (OLEDs). This character shows an enhancement with the introduction of an electron withdrawing group in the octaphyrin framework. The polarizability and hyperpolarizability values of octaphyrin derivatives demonstrate that they are good candidates for NLO devices. The nonlinear response of these systems shows enhancement on the introduction of electron donating groups on octaphyrin moiety. However, these claims needs further experimental verification.

Identification of position isomers by energy-resolved mass spectrometry.

This study reports an energy-resolved mass spectrometric (ERMS) strategy for the characterization of position isomers derived from the reaction of hydroxyl radicals ((●)OH) with diphenhydramine (DPH) that are usually hard to differentiate by other methods. The isomer analogues formed by (●)OH attack on the side chain of DPH are identified with the help of a specific fragment ion peak (m/z 88) in the collision-induced dissociation (CID) spectrum of the protonated molecule. In the negative ion mode, the breakdown curves of the deprotonated molecules show an order of stability (supported by density functional theory (DFT) calculations) ortho > meta > para of the positional isomers formed by the hydroxylation of the aromatic ring. The gas phase stability of the deprotonated molecules [M - H](-) towards the benzylic cleavage depends mainly on the formation of intramolecular hydrogen bonds and of the mesomeric effect of the phenol hydroxyl. The [M - H](-) molecules of ortho and meta isomers result a peak at m/z 183 with notably different intensities because of the presence/absence of an intramolecular hydrogen bonding between the OH group and C9 protons. The ERMS approach discussed in this report might be an effective replacement for the conventional methods that requires very costly and time-consuming separation/purification methods along with the use of multi-spectroscopic methods.