Electrostatic Potential Calculations Research Articles

Zn(II), Mn(III), and Co(III) complexes of Schiff base derived from 2‐hydroxy‐1‐naphthaldehyde: Synthesis, spectral surveys, single crystal structure studies, Hirshfeld surface analysis, density functional theory calculation, molecular electrostatic potential, and molecular docking evaluations

A new series of transition metal complexes of bidentate Schiff base compound derived from 2‐hydroxy‐1‐(2‐methoxyethylimino)‐naphthalene (HL) were synthesized and characterized using elemental analysis, Fourier transform infrared spectroscopy (FT‐IR), and UV–vis spectroscopies. X‐ray single crystal structures of Zn(II), Mn(III), and Co(III) complexes (1–4) have also been determined, and it was indicated that these Zn(II) and Co(III) complexes (1, 4) are in an octahedral geometry. Whereas, it was found that the Zn complex (2) is in quite a regular tetrahedral environment. Also, the Mn center in complex (3) is ligated by two azomethine nitrogen atoms, two ligand oxygen atoms, and one Cl atom of metal salt forming five coordinated tetragonal pyramid geometry around the Mn atoms. The cyclic voltammetry of the complexes specifies an irreversible redox behavior for all complexes (1–4). Next, DFT/B3LYP theoretical method was used to determine the optimal geometrical configurations and comparison between experimental and theoretical data, as well as for calculations of molecular electrostatic potential, highest‐occupied molecular orbital (HOMO)‐lowest‐unoccupied molecular orbital (LUMO) energy values of selected compounds. The study of non‐covalent interactions was done by Hirshfeld surface analysis using CrystalExplorer program. Furthermore, molecular docking inspection was carried out to study the binding affinity of the tested complexes towards protein B‐cell lymphorna (PDB ID: 4LXD). Using the results obtained from the molecular docking and the summarized interaction of the binding processes, these structures show the validity of effective inhibition against liver cancer.

Intermolecular interactions in 4-bromoaryl derived aldimines: X-ray structure, Hirshfeld surface analysis, DFT and molecular docking studies

A convenient and facile synthesis of (E)-N-(4-bromophenyl)-1-phenylmethanimine (b), (E)-N-(4-bromophenyl)-1-(2,4-dinitrophenyl) methanimine (c) and (E)-4-(((4-bromophenyl)imino) methyl)-2-methoxyphenol (d) was accomplished by refluxing 4-bromo aniline(a) with an appropriate aldehyde in solvent methanol. X-ray crystallography, theoretical computations, and spectroscopic techniques were utilized to describe and detect interactions between and among various groups of synthesized imines (b-d). Compound b-d crystallize in monoclinic crystal systems with space groups Pnma, P21, P21/c, and P21/c, respectively, whereas compound a crystallize in orthorhombic crystal systems. To identify the intermolecular interactions, Hirshfeld surface analysis was also used, emphasizing the importance of hydrogen bonding, van der Waals forces, and the impact of substituents. Hirshfeld surface fingerprint plots were used to study crystal packing motifs. Energy frameworks examined the electrostatic energy input that stabilizes solid state structures. Additionally, studies pertaining to the optimization of the structure, frontier molecular orbital (highest occupied–lowest unoccupied) and molecular electrostatic potential calculations were conducted. Lastly, using the membrane protein of the naturally occurring fungus Candida albicans SC5314, molecular docking investigations of compounds a–d were conducted (PDB-ID 7RJE)

Low-resistance and high-tolerance monolithic spiro-bifluorene-based conjugated microporous polymer for co-capture of PM and CO2 in waste gas

The utilization of solid adsorbents for the co-capture of harmful particulate matter (PM) and carbon dioxide (CO2) in industrial exhaust streams represents a crucial component within the emerging field of waste gas terminal treatment technologies. Extensive research has focused on particulate or powdered adsorbents rather than monolithic materials, whereas monolithic adsorbents exhibit superior advantages in practical industrial applications. Herein, a monolithic spiro-bifluorene-based conjugated micro-porous polymer (DS-CMPs) with hierarchical porous and functionalized hollow nanotube structures was proposed. The favorable characteristics exhibited by DS-CMPs encompass a highly delocalized π-π conjugated skeleton, permanent porosity, unique thermal and chemical stability, precisely defined chemical composition, and excellent water vapor tolerance. These inherent qualities guarantee that DS-CMPs employed for the co-capture of PM and CO2 from exhaust gases exhibit exceptional capture efficiency, low permeation resistance, favorable isosteric heat of adsorption (Qst), and recyclability. The reasons behind the high capture efficiency and low permeation resistance of monolithic DS-CMPs were analyzed through mechanistic exploration and Electrostatic Surface Potential (ESP) calculations. Moreover, the stability inherent in the framework structure and physicochemical properties of DS-CMPs can surmount the notable decline in the capturing capability of porous materials utilized within damp and elevated temperature surroundings. Following exposure to elevated humidity (RH = 86 ± 1 %) and high-temperature (500 ℃) conditions, DS-CMPs exhibited a remarkable capture efficiency exceeding 99.00 % for PM2.5. The self-assembly of monolithic DS-CMPs into a smooth array of nanotube bundles effectively reduces the friction between airflow and material, enhances airflow dispersion, and achieves a minimum permeability resistance of only 8 Pa. At a pressure of 1 bar and temperature of 273 K, the CO2 adsorption capacity of DS-CMPs amounts to 2.72 mmol/g. The high absorption capacity for CO2 is primarily attributed to the presence of a significant microporous/mesoporous ratio and notable surface charge differences. In contrast to powdered adsorbents plagued by sample elution and gas pressure drop issues, the monolithic DS-CMPs showcases good mechanical properties, rendering them readily applicable within industrial bed circulation systems to achieve the co-capture of PM and CO2.

The adsorption mechanism of 5-fluorouracil on MnO2-based nanostructures by DFT calculation and experimental analysis

It is of great significance to explore the mechanism of drug molecules hiking on nanomaterials for targeted delivery. In this study, we evaluated the interaction potential of three manganese dioxide (MnO2) nanostructures with 5-fluorouracil (5-FU) using a density function theory (DFT) framework and dispersion correction (D3BJ) and conducted experimental verification. All possible adsorption modes and locations were predicted by electrostatic surface potential (ESP) and van der Waals force calculations. The charge transfer between molecular groups was estimated by electron density difference (EDD). The energy-favorable model of 5-FU interaction with distinct MnO2 crystals was investigated by using partial density of states (PDOS). Further, the quantum theory of atoms in molecules (QTAIM) calculation and independent gradient model based on Hirshfeld partition (IGMH) analysis were applied to reveal the interaction details. Our results suggest that 5-FU can be absorbed at different positions on the surface of MnO2, in which the O-adsorption mode is mainly dominated by hydrogen bond, while the Mn-adsorption mode is dominated by coordination interaction. Besides, the dispersion-dominated interaction cannot be ignored. DFT calculations show that MnO2 nanostructures are promising drug carriers, and β-MnO2 exhibits better adsorption behavior than the other two crystals. Experimental study showed that the 5-FU drug loading of β-MnO2 (28.82 %) was higher than that of α-MnO2 (16.72 %) and δ-MnO2 (21.69 %).

Ultra-stable hollow nanotube conjugated microporous polymer incorporating fluorenyl moieties for Co-capture of PM and CO2

Conjugated microporous polymers have a highly delocalized π-π conjugated porous skeleton connected by covalent bonds, which can combine their excellent stability with high adsorption, in order to be applied to the study of co-capture of harmful particulate matter (PM) and carbon dioxide (CO2) under high temperature and high humidity conditions. In this paper, fluorene-based coupled conjugated microporous polymers (D-CMPs) with functionalized hollow nanotubes and abundant microporous structures were proposed. Through mechanism exploration and molecular electrostatic potential (MESP) calculation, the capture efficiency, adsorption capacity and selectivity of PM and CO2 in the waste gas stream of carbon-based combustion were analyzed. The results indicate that D-CMPs, with their rigid carbon-based π-conjugated framework, exhibit excellent tolerance under prolonged high-humidity conditions, with a capture efficiency exceeding 99.87% for PM0.3 and exceeding 99.99% for PM2.5. Meanwhile, based on its chemical/thermal stability, it can realize the recycling of adsorption-regeneration. On this basis, the "slip effect" induced by the open three-dimensional hierarchical porous structure of D-CMPs significantly enhances airflow dispersion and improves gas throughput (with a minimal permeation resistance of only 15 Pa). At a pressure of 1 bar and a temperature of 273.15 K, D-CMP-2 exhibited a CO2 adsorption capacity of up to 2.69 mmol g−1. The fitting results of three isothermal adsorption models demonstrate that D-CMPs exhibit an outstanding equilibrium selectivity towards CO2. Therefore, prior to the widespread adoption of low-carbon and clean energy technologies, porous solid materials exhibiting excellent structural stability, equilibrium selectivity, environmental tolerance, and high adsorption capacity emerge as optimal candidates for the treatment of industrial waste gases.

Three-Dimensional Structural Stability and Local Electrostatic Potential at Point Mutations in Spike Protein of SARS-CoV-2 Coronavirus.

The contagiousness of SARS-CoV-2 β-coronavirus is determined by the virus-receptor electrostatic association of its positively charged spike (S) protein with the negatively charged angiotensin converting enzyme-2 (ACE2 receptor) of the epithelial cells. If some mutations occur, the electrostatic potential on the surface of the receptor-binding domain (RBD) could be altered, and the S-ACE2 association could become stronger or weaker. The aim of the current research is to investigate whether point mutations can noticeably alter the electrostatic potential on the RBD and the 3D stability of the S1-subunit of the S-protein. For this purpose, 15 mutants with different hydrophilicity and electric charge (positive, negative, or uncharged) of the substituted and substituting amino acid residues, located on the RBD at the S1-ACE2 interface, are selected, and the 3D structure of the S1-subunit is reconstructed on the base of the crystallographic structure of the S-protein of the wild-type strain and the amino acid sequence of the unfolded polypeptide chain of the mutants. Then, the Gibbs free energy of folding, isoelectric point, and pH-dependent surface electrostatic potential of the S1-subunit are computed using programs for protein electrostatics. The results show alterations in the local electrostatic potential in the vicinity of the mutant amino acid residue, which can influence the S-ACE2 association. This approach allows prediction of the relative infectivity, transmissibility, and contagiousness (at equal social immune status) of new SARS-CoV-2 mutants by reconstruction of the 3D structure of the S1-subunit and calculation of the surface electrostatic potential.

Discovery and properties of novel analogues of the aphid pheromones nepetalactone and nepetalactol.

Pheromones have unique advantages for pest control. Current aphid pheromone research focuses on alarm and sex pheromones. However, practical applications are limited so far, as (E)-β-farnesene has only been investigated to a small extent as an alarm pheromone and only male aphids are targeted by sex pheromones. Previous literature reports electrophysiological responses and repellent behavior of asexual aphids to nepetalactone (1B), therefore our objective was to modify nepetalactone's structure to identify key fragments responsible for repellent effects, as guidance for subsequent modifications and further investigation. In this study, seven derivatives were designed and synthesized based on nepetalactol (1A) and nepetalactone (1B) as lead compounds. Free-choice tests, conducted using cowpea aphids (Aphis craccivora), revealed that the lactone moiety was crucial for the repellent activity, and the removal of the carbonyl group eliminated the repelling effect. Compound (±)1I, an analogue of nepetalactone (1B), demonstrated a significantly higher repellent value than nepetalactone (1B) at three different concentrations, and even at 0.1 mg/mL it maintained a considerable repellent effect (26.5%). Electrostatic potential and density functional theory calculations supported the importance of the carbonyl group for the repellent effects. The newly discovered para-pheromone (±)1I shows improved repellent effects and potential for development as a novel biological control agent. Based on our innovative findings, analogues with improved efficacy and properties can be designed and prepared. Our research contributes to understanding the effects of structural modifications on pheromone activity and properties, which is crucial for exploring novel pheromone-based products for crop protection. © 2024 Society of Chemical Industry.

Synthesis, Characterization, in silico DFT, Molecular docking, ADMET Profiling Studies and Toxicity Predictions of Ag(I) Complex Derived from 4‐Aminoacetophenone

AbstractThe reaction of the synthesized (E)‐1‐(4‐((2,4‐dihydroxy‐6‐methylphenyl)diazenyl)phenyl)ethan‐1‐one, (DMPDE) ligand with Ag(I) ion at room temperature resulted in the formation of the complex; [Ag(DMPDE)(H2O)2]. 1H NMR, 13C NMR, FTIR, UV‐Vis, mass spectra, elemental analyses, thermal analysis (TGA/DTA), and molar conductance measurements were done to elucidate the structure of synthetic compounds. The results revealed an interesting geometrical variation; tetrahedral for Ag(I) complex. FT‐IR spectra demonstrated that the ligand (DMPDE) under investigation behaves as a bidentate ligand (N,O) through the nitrogen atom of the azo group which is the farthest of the acetophenone moiety and oxygen phenolic for benzene moiety and forms a stable five‐membered chelating ring. The electronic structure, molecular electrostatic potential (MEP) and quantum chemical calculations of the newly synthesized compounds are investigated theoretically at the DFT/B3LYP level of theory. Additionally, the ligand (DMPDE) and Ag(I) complex were screened against the growth of pathogenic bacteria [Actinomycosis (G+), E. Escherichia Coli (G−)] and fungi (Penicillium spp.) compared with the reference antibiotics, Chloramphenicol and Nystatin. Furthermore, 1,1‐diphenyl‐2‐picrylhydrazyl (DPPH) was used to evaluate the antioxidant activities of the ligand and its complex, which showed they both possess significant antioxidant properties in comparison with L‐ascorbic acid (Vit. C) as standard. Based on docking studies, (DMPDE) and Ag(I) complex demonstrated a greater affinity for (PDB ID: 3T88), which corresponds to Escherichia coli protein (−6.7818 kcal/mol) and (−6.7928 kcal/mol), respectively. Interestingly, the most active Ag(I) complex inside the active site of cervical cancer receptor (PDB ID: 4XR8) demonstrated a higher binding energy (−6.2631 kcal/mol) than free ligand (−5.8561 kcal/mol). In silico, ADMET displayed that compounds obey the Lipinski rule and the “Veber's rule. Consequently, is likely to exhibit oral bioavailability with good LD50 and a safety profile that includes non‐cytotoxicity, non‐immunotoxicity, and non‐skin sensitization. Finally, the compounds synthesized showed significant anticancer activity in human cervical cancer cell lines HeLa and SiHa compared with positive controls (cisplatin) and normal human hepatic cells (WRL‐68). In the present study, all tested cancer cell lines showed promising activity against Ag(I) complex, whose IC50 value ranged from (61.02 to 71.09) μg/mL.

The Role of Antisolvents with Different Functional Groups in the Formation of Cs4PbBr6 and CsPbBr3 Particles.

Compared to the high-temperature hot injection (HI) technique, the room-temperature supersaturated recrystallization (SR) approach is more hopeful to realize the industrialized production of CsPbX3 (X = Cl, Br, and I) nanomaterials. However, accurate compositional control of the product is still difficult, and the role and underlying mechanism of antisolvents in the reprecipitation process remain unclear. Herein, CsPbBr3 particles and CsPbBr3/Cs4PbBr6 composites with certain proportions are synthesized using different antisolvents with the SR method. By adjustment of the polarity or functional group of antisolvents, it is found that the functional groups of antisolvents have a major impact on the composition of the products. Furthermore, the influential mechanism of different antisolvents on the compositions of products is investigated by combining electrostatic potential calculations and ultraviolet-visible absorption spectroscopy. It suggests that the interaction between functional groups of antisolvents and organic ligands influences the coordination status of the intermediate Pb-complex and further affects the separating rate of the Pb(II)-intermediate, leading to the formation of products with different compositions. A physicochemical mechanism is proposed to explain the formation of Cs4PbBr6 and CsPbBr3. This work deepens the understanding of the formation mechanism of all-inorganic metal halide perovskite-related materials based on the SR method and provides new routes to achieve their controllable preparation.

Fundamental investigation of micro-nano cellulose and lignin interaction for transparent paper: Experiment and electrostatic potential calculation

Plastic has significant negative consequences for the environment and human health, demanding greener alternatives. Lignocellulose is a sustainable biomass material, and its paper has been considered as a potential material to replace plastics. Micro-nano lignocellulose, derived from natural plants, possesses a small size and abundant hydrogen bonding capacity. However, there is no clear explanation for the interactions between lignin and micro-nano cellulose, and little understanding of how the interaction can affect the papers' structure and optical properties. Electrostatic potential calculation is a reliable tool to explain non-covalent interactions, and can explore the binding between lignin and micro-nano cellulose. In this paper, kenaf – a non-wood fiber raw material – was employed to prepare micro-nano lignocellulose. The resulting slurry facilitated the production of transparent paper via a simple casting method. The prepared transparent micro-nano paper exhibited high transparency (~90 %), UVA resistance (~80 %), and hydrophobicity (~114°). More importantly, the electrostatic potential calculation demonstrates the inherent relationship between structure and performance, providing practical knowledge for constructing film materials.

Supramolecular motifs formed by CH3/Cl-substituted arene groups: evidence for structural differences in thiophosphoramides and similarities in their complexes.

Differences/similarities of supramolecular motifs are discussed in two new thiophosphoramide structures and their Ni molecular complexes: (C2H5O)2P(S)(NHC(S)NHCH2C6H4X) and [{(C2H5O)2P(S)(NC(S)NHCH2C6H4X)}2Ni] (X = Cl/CH3I/II and III/IV). The structures have equal numbers of donor/acceptor sites contributing to classical hydrogen bonds (PS/CS and 2 × NH in ligands and 2 × PS and 2 × NH in the complexes). However, these donor and acceptor sites contribute to inter/intramolecular hydrogen bonding in ligands and intramolecular hydrogen bonding in complexes. In the supramolecular assemblies of the ligands, the classic hydrogen bonds (N-H⋯S[double bond, length as m-dash]C) are restricted in dimer synthons, and the weaker interactions (formed by Cl/CH3 substituents) compete against each other. In the complexes, despite the lack of classic intermolecular hydrogen bond, numerous weak interactions, e.g., C-H⋯Y (Y = S, O, Ni, N, and π), contribute to the molecular assemblies, which do not include the participation of Cl/CH3. Thus, different packing features of ligands, but similar in complexes are observed. Each ligand and the associated complex show nearly equal supramolecular motifs in the slice of the substituted benzyl groups, related to the formation of C-H⋯Cl/π⋯π for the 4-Cl-C6H4CH2 groups in I/III and C-H⋯π for the 4-CH3-C6H4CH2 groups in II/IV. The repeatabilities of the motifs made by 4-Cl-C6H4CH2/4-CH3-C6H4CH2 were checked by surveying 142/844 structures with 178/1482 segments in the CSD, which show that 17% and 12% of the structures exhibited similarities with the title structures. The methods X-ray crystallography, 2D fingerprint plots, electrostatic potential surfaces, QTAIM, and energy framework calculations were applied to present the discussion.

Efficient detection of specific volatile organic compounds associated with COVID-19 using CrX2 (X = Se, Te) monolayers

Motivated by the necessity of efficient detection of COVID-19 through specific biomarkers, such as ethyl butyrate and heptanal, we performed first principles calculations based on density functional theory (DFT) to explore the sensing mechanism of pure, vacancy-induced, and single atom catalyzed CrX2 (X = Se, Te) monolayers. Both the biomarkers barely bind on pristine CrSe2. However with Se-vacancy (As-doping) suitable adsorption energies of −1.44 (−0.70), and −0.70 (−0.54) eV were obtained for ethyl butyrate and heptanal, respectively. Te-vacancy (Sn-doping) in CrTe2 resulted in much stronger binding of ethyl butyrate and heptanal with the adsorption energies of −2.04 (−2.40), and −2.90 (−2.40) eV, respectively. The adsorption of the mentioned biomarkers altered the magnetic and electronic properties of defected CrX2, which were explored through spin-polarized density of states, electrostatic potential and work function calculations. Measurable changes in electronic and magnetic properties confirmed excellent sensing potential of CrX2. Statistical thermodynamics analysis based on Langmuir adsorption model was employed to study the sensing of the biomarkers at different temperature and pressure ranges for real-world application.

On the influence of metal nanoparticle and π-system sizes in the stability of noncovalent adducts: a theoretical study.

Herein we have computationally evaluated the relationship between Ag and Au nanoparticle (Ag/AuNP) size and π-surface extension in the formation of noncovalent complexes at the PBE0-D3/def2-TZVP level of theory. The NP-π interaction is known in supramolecular chemistry as a Regium-π bond (Rg-π), and differentiates from classical coordination bonds in strength and type of metal orbitals involved. In this study, the Rg-π complexes involved small Ag/AuNPs composed by 1 to 5 atoms and benzene, naphthalene and anthracene as π-systems, being characterized using several molecular modeling tools, including molecular electrostatic potential (MEP) calculations, energy decomposition analysis (EDA), quantum theory of atoms in molecules (QTAIM), non covalent interaction plot (NCIplot) and natural bonding orbital (NBO) methodologies. We believe the results reported herein will be useful for those scientists working in catalysis, molecular recognition and materials science fields, where structural-energetic relationships of weak interactions are crucial to achieve product selectivity, a particular molecular recognition mode or a specific molecular assembly.

Quantum Chemical and Biological Properties of Coumarin Derivative Compound

This work presents the characterization of 8-t-buthyl-4-methyl-2H- chromen 2-one by quantum chemical calculations and spectral techniques. The molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) 1H and 13C NMR chemical shift values of title compound in the ground state have been calculated using the density functional method (B3LYP) with the 6-31G(d) basis set. The theoretical vibrational frequencies and chemical shift values show good agreement with experimental values. In addition, DFT calculations of molecular electrostatic potentials and frontier molecular orbitals of the title were carried out at the B3LYP/6-31G(d) level of theory. The title compound was screened for antibacterial, antifungal and antioxidant activities.

Polymer Coating with Balanced Coordination Strength and Ion Conductivity for Dendrite-Free Zinc Anode.

Decorating Zn anodes with functionalized polymers is considered as an effective strategy to inhibit dendrite growth. However, this normally brings extra interfacial resistance rendering slow reaction kinetics of Zn2+ . Herein, a poly(2-vinylpyridine) (P2VP) coating with modulated coordination strength and ion conductivity for dendrite-free Zn anode is reported. The P2VP coating favors a high electrolyte wettability and rapid Zn2+ migration speed (Zn2+ transfer number, tZn 2+ = 0.58). Electrostatic potential calculation shows that P2VP mildly coordinates with Zn2+ (adsorption energy = -0.94eV), which promotes a preferential deposition of Zn along the (002) crystal plane. Notably, the use of partially (26%) quaternized P2VP (q-P2VP) further reduces the interfacial resistance to 126 Ω, leading to a high ion migration speed (tZn 2+ = 0.78) and a considerably low nucleation overpotential (18mV). As a result of the synergistic effect of mild coordination and partial electrolysis, the overpotential of the q-P2VP-decorated Zn anode retains at a considerably low level (≈46mV) over 1000h at a high current density of 10mA cm-2 . The assembled (NH4 )2 V6 O16 ·1.5H2 O || glass fiber || q-P2VP-Zn full cell reveals a lower average capacity decay rate of only 0.018% per cycle within 500 cycles at 1 A g-1 .

Electrochemical performance of bridge molecule-reinforced activated carbon fiber-m-aminobenzenesulfonic acid-polyaniline for braidable-supercapacitor application

The bridge molecule-reinforced activated carbon fiber-m-aminobenzenesulfonic acid-polyaniline (ACF-mABSA-PANI) is designed and fabricated as braidable-supercapacitor electrode to achieve long cycle life and high capacitive performance. The mABSA acts as bridge molecule to form amide bond between mABSA and ACF, as well as sulfonamide bond between mABSA and PANI, which is confirmed by infrared spectrometer and X-ray photoelectron spectroscopy. The interfacial interaction between ACF and PANI is enhanced by chemical bonding, thus alleviating the shedding of polyaniline and improving the cycle life of ACF-mABSA-PANI. The electrostatic potential and Mulliken charge analysis calculations indicate that ACF-mABSA-PANI has an extended delocalized π-π conjugation system. The bridge molecule of mABSA improves the free electron migration efficiency between PANI and ACF, leading to an increase in the specific capacitance of ACF-mABSA-PANI. As a result, ACF-mABSA-PANI presents much higher specific capacitance of 599.3F/g at 0.5 A/g and much higher capacitance retention ratio of 93.8 % after 2000 charge/discharge cycles at 2 A/g while ACF-PANI only keeps 335.0F/g and 54.4 %. Braidable-supercapacitor based on ACF-mABSA-PANI electrode provides an energy density of 39.83 Wh kg−1 at a power density of 900 W kg−1 and maintains a high capacitance retention of 78.1 % after 2000 charge/discharge cycles at 2 A/g. Well-designed ACF-mABSA-PANI presents the potential and promising application for wearable electrochemical energy storage devices.

Antimicrobial activity prediction, inter- and intramolecular charge transfer investigation, reactivity analysis and molecular docking studies of adenine derivatives

The utilization of the density functional theory (DFT) methodology has developed as a highly efficient method for investigating molecular structure and vibrational spectra, and it is increasingly being employed in various applications relating to biological systems. This study focuses on conducting investigations, both experimental and computed, to analyze the molecular structure, electronic properties and features of (E)-4-(((9H-purin-6-yl)imino)methyl)-2-methoxyphenol (ANVA). The expression ANVA should be rewritten as follows: the compound is a derivative of adenine (primary amine), specifically a vanillin (aldehyde). The present study reports the synthesis, characterization, DFT, docking and antimicrobial activity of ANVA. The optimization of the molecular structure was conducted, and the determination of its structural features was performed using DFT with the B3LYP/cc-pVDZ method. The vibrational assignments were determined in detail by analyzing the potential energy distribution. A strong correlation was observed between the spectra that were observed and the spectra that were calculated. The calculation of intramolecular charge transfer was performed using natural bond orbital analysis. In addition, several computational methods were employed, including highest occupied molecular orbital–least unoccupied molecular orbital analysis, molecular electrostatic potential calculations, non-linear optical, reduced density gradient, localization orbital locator and electron localization function analysis. This paper examines the present use of adenine derivatives in combatting bacterial and fungal infections, as well as the inclusion of spectral and quantum chemical calculations in the discussion. Communicated by Ramaswamy H. Sarma

Cloning, computational analysis and expression profiling of steroid 5 alpha-reductase 1 (SRD5A1) gene during reproductive phases and ovatide stimulation in endangered catfish, Clarias magur

The cloning and characterization of the complete coding sequence of the Clarias magur SRD5A1 (CmSRD5A1) gene, which encodes an enzyme responsible for regulating steroid levels by converting testosterone into 5α-dihydrotestosterone (DHT), have been successfully achieved. DHT plays a vital role in enabling the complete expression of testosterone's actions in neuroendocrine tissues. The ORF of the full-length cDNA sequence of SRD5A1 was 795 bp, translating into 265 amino acids, with a total length of 836 bp including UTRs. Like other vertebrates, the signal peptide analysis revealed that SRD5A1 is a non-secretory protein, and hydropathy profiles indicated that it is hydrophobic in nature. The 3D structure of CmSRD5A1 sequence generated above was predicted using highly accurate AlphaFold 2 in Google Colab online platform. CmSRD5A1 contains seven transmembrane helices connected by six loops, with the N-termini located on the periplasmic side and C-termini on the cytosolic side. Structural superimposition with known bacterial and human SRD5As showed very high structural similarity. The electrostatic potential calculation and surface analysis of CmSRD5A1 revealed the presence of a large cavity with two openings one highly electropositive towards the cytosolic side and another relatively neutral towards the transmembrane region. The structural comparison revealed that the electropositive side of the cavity should bind to NADPH and the steroid hormone in the hydrophobic environment. Polar residues binding to NADPH are highly conserved and the same as known strictures. The conserved residues involved in hydrogen bonding with the ketone group at C-3 in the steroids hence fevering Δ4 double-bond reduction are identified as E66 and Y101. Our findings showed that SRD5A1 expression was lower during the spawning phase than the preparatory phase in female fish, while the administration of Ovatide (a GnRH analogue) resulted in up-regulation of expression after 6 h of injection in the ovary. In males, the lowest expression was observed during the preparatory phase and peaked at 16 h post- Ovatide injection in the testis. The expression of SRD5A1 in the brain of female fish was slightly higher during the Ovatide stimulation phase than the spawning phase. This study represents the first report on the cloning and characterization of the full-length cDNA of SRD5A1 in Indian catfish.

Identification of Selected Persistent Organic Pollutants in Agricultural Land by Carbon Nitride (C3N5) Based Nano Sensors

AbstractEfficient detection of selected persistent organic pollutants (POPs) is extremely important for the safety of humans and for the moderation of agriculture. This calls for the design of versatile nanosensors capable of sensing toxic POPs with high sensitivity and selectivity. Inspired by this, the sensing characteristics of carbon nitride (C3N5) monolayers toward selected POPs are reported, such as Dichlorodiphenyltrichloroethane (DDT), Methoxychlor (DMDT), Fenthion (FT), Fenitrothion (FNT), and Rennol (RL), employing density functional theory calculations. Analysis of results predicts adsorption energies of −0.93, −1.55, −1.44, −0.98, and −1.15 eV for DDT, DMDT, FT, FNT, and RM, respectively, on C3N5 monolayers. Significant charge transfers among organic pollutants and C3N5 lead to distinct electronic properties of the conjugated complexes, revealed by the density of states, electrostatic potential, and work function calculations. To detect the selected pollutants in high humidity, the effects due to aqueous medium are considered. Additionally, a statistical thermodynamic analysis utilizing the Langmuir adsorption model is utilized to explore the influence of temperature and pressure.

Multi-selective reaction of azinane bearing oxadiazoles and substituted haloalkanes catalyzed by alkali metal hydride to access anti-enzymatic agents

The diverse biological activities of 1,3,4-oxadiazole derivatives are very significant due to structural complexity. Concentrating on metal free synthesis of 1,3,4-oxadiazole hybrids, 5a-s were obtained by two methodologies including conventional and microwave assisted. The microwave assisted synthesis was proved to be better option for selection in future due to time saving and excellent yield. 1,3,4-Oxadiazole, 3, was synthesized in three consecutive phases and finally reacted with a series of electrophiles, 4a-s, acknowledged as alkyl halide to get the anticipated compounds. Final compounds were acquired through two different routes including conventional and microwave assisted methods. IR, 1H-NMR, 13C-NMR and elemental analysis were performed for the structural elucidation of synthesized derivatives. B3LYP method and the basis set of 6-311++G (d,p) were used for natural bond orbital and structural optimization. The time-dependent density functional theory (TD-DFT) helped for the calculation of frontier molecular orbitals (FMOs) and molecular electrostatic potential (MEP) at the same level of selected compounds as potential candidates against the enzymes taken into account. The screenings of all the nineteen derivatives were performed against alpha-glucosidase, urease and butyryl cholinesterase enzymes. Six compounds actively inhibited alpha-glucosidase in comparison with acarbose; four actively inhibited urease in comparison with thiourea; and five actively inhibited butyryl cholinesterase in comparison with eserine. Three compounds, 5n, 5a and 5q showed good inhibition potential and found the best in the synthesized series.