Lower Binding Energy Research Articles

Engineering Ion Conduction Nanodomain Spacing and Interface Environment for Ultrastable All‐Solid‐State Lithium Metal Batteries

AbstractBlock copolymer electrolytes are of great interest due to the combination merits of ion conduction and mechanical strength. However, there lacks a comprehensive understanding on the role of nanodomain spacing in ion‐dipole coordinating environment and interface environment. Herein, the lithium salts with varied binding energy are chosen to tune nanodomain spacing in Polyether‐block‐Polyamide (PEO‐PA) polymer. Spectra characterizations in combination with molecular dynamic simulations systematically demonstrate adding LiFSI salts with lower binding energy contributes to forming larger PEO nanodomain spacing and clarifies the relationship between nanodomain spacing and ion‐dipole coordinating environment as well as interface environment. The larger PEO nanodomain spacing in LiFSI doping PEO‐PA electrolytes (AEOF) creates a loosely Li+‐EO group coordinating environment and improves pristine interface contact. In addition, the formation of solid‐electrolyte interphase rich in LiF and Li3N enhances interfacial stability. Therefore, the ionic conductivity of AEOF electrolytes is significantly improved. Furthermore, the Li||AEOF||Li cells exhibit extraordinary cycling life over 10000 h (416 days) at 0.1 mA cm−2 with a capacity of 0.1 mAh cm−2. This study provides a new insight into the ion‐dipole coordinating environment and interface environment, which benefits the theory‐guided design of all‐solid‐state polymer electrolytes.

Impact of Catalysis-Relevant Oxidation and Annealing Treatments on Nanostructured GaRh Alloys.

In this study, we examine the surface-derived electronic and chemical structures of nanostructured GaRh alloys as a model system for supported catalytically active liquid metal solutions (SCALMS), a novel catalyst candidate for dehydrogenation reactions that are important for the petrochemical and hydrogen energy industry. It is reported that under ambient conditions, SCALMS tends to form a gallium oxide shell, which can be removed by an activation treatment at elevated temperatures and hydrogen flow to enhance the catalytic reactivity. We prepared a 7 at. % Rh containing the GaRh sample and interrogated the evolution of the surface chemical and electronic structure by photoelectron spectroscopy (complemented by scanning electron microscopy) upon performing surface oxidation and (activation treatment mimicking) annealing treatments in ultrahigh vacuum conditions. The initially pronounced Rh 4d and Fermi level-derived states in the valence band spectra disappear upon oxidation (due to formation of a GaOx shell) but reemerge upon annealing, especially for temperatures of 600 °C and above, i.e., when the GaOx shell is efficiently being removed and the Ga matrix is expected to be liquid. At the same temperature, new spectroscopic features at both the high and low binding energy sides of the Rh 3d5/2 spectra are observed, which we attribute to new GaRh species with depleted and enriched Rh contents, respectively. A liquefied and GaOx-free surface is also expected for GaRh SCALMS at reaction conditions, and thus the revealed high-temperature properties of the GaRh alloy provide insights about respective catalysts at work.

Investigating the potential of Juglans regia phytoconstituents for the treatment of cervical cancer utilizing network biology and molecular docking approach.

The fourth most frequent type of cancer in women and the leading cause of mortality for females worldwide is cervical cancer. Traditionally, medicinal plants have been utilized to treat various illnesses and ailments. The molecular docking method is used in the current study to look into the phytoconstituents of Juglans regia's possible anticancer effects on cervical cancer target proteins. This work uses the microarray dataset analysis of GSE63678 from the NCBI Gene Expression Omnibus database to find differentially expressed genes. Furthermore, protein-protein interactions of differentially expressed genes were constructed using network biology techniques. The top five hub genes (IGF1, FGF2, ESR1, MYL9, and MYH11) are then determined by computing topological parameters with Cytohubba. In addition, molecular docking research was performed on Juglans regia phytocompounds that were extracted from the IMPPAT database versus hub genes that had been identified. Utilizing molecular dynamics, simulation confirmed that prioritized docked complexes with low binding energies were stable.

Use of benzothiophene ring to improve the photovoltaic efficacy of cyanopyridinone-based organic chromophores: a DFT study.

The benzothiophene based chromophores (A1D1-A1D5) with A-π-A configuration were designed via end-capped tailoring with benzothiophene type acceptors using reference compound (A1R). Quantum chemical calculations were accomplished at M06/6-311G(d,p) level to probe optoelectronic and photophysical properties of designed chromophores. Therefore, frontier molecular orbitals (FMOs), binding energy (Eb), open circuit voltage (Voc), transition density matrix (TDM), density of state (DOS) and UV-Vis analyses of A1R and A1D1-A1D5 were accomplished. The designed compounds (A1D1-A1D5) exhibited absorption values in the visible region as 616.316-649.676 nm and 639.753-665.508 nm in gas and chloroform phase, respectively, comparing with reference chromophore. An efficient charge transference from HOMO towards LUMO was found in A1D1-A1D5 chromophores which was further supported by TDM and DOS analyses. Among all chromophores, A1D2 exhibited unique characteristics such as reduced band gap (2.354 eV), higher softness (σ = 0.424 eV), lower exciton binding energy (0.491 eV) and maximum value of open circuit voltage (Voc = 1.981 V). Consequently, A1D2 may be considered as potential candidate for the development of optoelectronic devices. These analyses revealed that the studied compounds exhibited promising findings. They may be utilized in the realm of organic solar cells.

Unveil the origin of voltage oscillation for sodium-ion batteries operating at −40 °C

Voltage oscillation at subzero in sodium-ion batteries (SIBs) has been a common but overlooked scenario, almost yet to be understood. For example, the phenomenon seriously deteriorates the performance of Na3V2(PO4)3 (NVP) cathode in PC (propylene carbonate)/EC (ethylene carbonate)-based electrolyte at -20 °C. Here, the correlation between voltage oscillation, structural evolution, and electrolytes has been revealed based on theoretical calculations, in-/ex-situ techniques, and cross-experiments. It is found that the local phase transition of the Na3V2(PO4)3 (NVP) cathode in PC/EC-based electrolyte at -20 °C should be responsible for the oscillatory phenomenon. Furthermore, the low exchange current density originating from the high desolvation energy barrier in NVP-PC/EC system also aggravates the local phase transformation, resulting in severe voltage oscillation. By introducing the diglyme solvent with lower Na-solvent binding energy, the voltage oscillation of the NVP can be eliminated effectively at subzero. As a result, the high capacity retentions of 98.3% at -20 °C and 75.3% at -40 °C are achieved. The finding provides insight into the abnormal SIBs degradation and brings the voltage oscillation behavior of rechargeable batteries into the limelight.

Greener Synthesis, Molecular Docking and Anticancer Studies of A New Series of 6‐Hydroxy‐5‐(3‐(3‐hydroxy‐1,4‐dioxo‐1,4‐dihydronaphthalen‐2‐yl)‐2‐oxoindolin‐3‐yl) pyrimidine‐2,4(1H,3H)‐diones

AbstractGreener solvent mediated simple and efficient synthesis of 6‐hydroxy‐5‐(3‐(3‐hydroxy‐1,4‐dioxo‐1,4‐dihydronaphthalen‐2‐yl)‐2‐oxoindolin‐3‐yl)pyrimidine‐2,4(1H,3H)‐diones has been achieved through the one‐pot multicomponent condensation reaction between 2‐hydroxy‐1,4‐naphthoquinone, substituted isatin and barbituric acid/thiobarbituric acid/1,3‐dimethylbarbituric acid using ethanol‐water as a solvent without any catalyst at room temperature has been described. Molecular docking studies have been performed with Akt kinase enzyme protein which helped to rationalize the binding energy of all the synthesized compounds. The docking of compound 4d, with human Akt kinase enzyme showed a good binding interaction with lowest binding energy. Based on the results from the molecular docking studies, the compound 4d was further studied for its in‐vitro anticancer activity against human breast cancer cells (MCF‐7) and human normal breast cells (HBL 100) by MTT assay which also proved the potential anticancer activity of 4d.

Performance of Transition Metals in Imidazolium‐Assisted CO2 Reduction in Acetonitrile

AbstractThis study explores the electrochemical reduction of CO2 in dry acetonitrile containing 1,3‐dimethyl imidazolium cations, utilizing late‐transition metals (Au, Ag, Zn, Cu, and Ni). All metals exhibit remarkable selectivity, nearing 100 %, for CO formation. Particularly noteworthy is Au, which manifests the lowest (−2.37 V vs. Ag/Ag+) overpotential in chronopotentiometry experiments. We propose that, for metals with lower CO binding energies compared to Au (Ag and Zn electrodes) – calculated by DFT, the rate‐determining step is the adsorption of CO2. This distinction in CO2 adsorption is reinforced by the examination of partial charge transfer from negatively charged slabs to CO2 (−0.241 a.u with the Au electrode and +0.002 a.u with the Zn electrode). Conversely, the greater CO binding energy calculated for Cu and Ni likely diminishes electrocatalytic activity relative to the Au electrode. Our results unveil a volcano trend in catalyst activity, albeit with smaller performance disparities between the late‐transition metals and Au than previously observed in aqueous conditions, possibly due to the co‐catalytic influence of imidazolium cations. This study suggests that metals unsuitable for aqueous environments hold promise for cost‐effective and viable electrochemical conversion of CO2 to CO in non‐aqueous media containing imidazolium compounds.

Mechanisms of inhibition of advanced glycation end-products (AGEs) and α-glucosidase by Heliotropium bacciferum: Spectroscopic and molecular docking analysis

Diabetes mellitus is characterized by hyperglycemia that makes insulin more prone to glycation and form advanced glycation end products (AGEs). Here, we report the effect of glyoxal (GO) on the formation of AGEs using human insulin as model protein and their structural modifications. The present investigation also reports the anti-AGE potential of Heliotropium bacciferum (Leaf) extracts. The phytochemical analysis of H. bacciferum revealed that free phenolic extract contains higher amount of total phenolic (3901.58 ± 17.06 mg GAE/100 g) and total flavonoid content (30.41 ± 0.32 mg QE/100 g) when compared to bound phenolic extract. Naringin and caffeic acid were identified as the major phenolic ingredients by UPLC-PAD method. Furthermore, bound phenolics extract showed significantly higher DPPH and superoxide radicals scavenging activity (IC50 17.53 ± 0.36 μg/mL and 0.306 ± 0.038 mg/ mL, respectively) (p ≤ 0.05). Besides, the bound phenolics extract also showed significant (p ≤ 0.05) chelating power (IC50 0.063) compared to free phenolic extract. In addition, bound phenolic extract could efficiently trap GO under physiological conditions. Spectroscopic investigation of GO-modified insulin illustrated changes in the tertiary structure of insulin and formation of AGEs. On the other hand, no significant alteration in secondary structure was observed by far UV-CD measurement. Furthermore, H. bacciferum extract inhibited α-glucosidase activity and AGEs formation implicated in diabetes. Molecular docking analysis depicted that GO bind with human insulin in both chains and forms a stable complex with TYR A: 14, LEU A:13, ASN B:3, SER A:12 amino acid residues with binding energy of – 2.53 kcal/mol. However, caffeic acid binds to ASN A:18 and GLU A:17 residues of insulin with lower binding energy of −4.67 kcal/mol, suggesting its higher affinity towards human insulin compared to GO. Our finding showed promising activity of H. bacciferum against AGEs and its complications. The major phenolics like caffeic acid, naringin and their derivatives could be exploited for the drug development for management of AGEs in diabetes.

Adsorption of Cd(II) on mercapto-palygorskite functional materials with different proportions: Performance, mechanism and DFT study

Cd contamination has cosmopolitan harm and urgent needs to be addressed, the mercapto (-SH) modified materials are emerging in the Cd remediation field. In this study, three mercapto-palygorskite functional materials (0.2MP, 0.5MP, 1.0MP) were prepared by trimethoxysilane (MPTMS) and palygorskite (PAL) with different weight ratios (0.2:1, 0.5:1, 1:1), to investigate the effect of -SH proportions differences on material properties and combination configuration with Cd. The results indicated that mercapto groups grafting occurred on the PAL surface, retaining the original mineral structure. The adsorption capacity improved with the increase of -SH ratio, and 1.0 MP (30.06 mg g−1) was up to about 3 times of PAL (10.07 mg g−1). The Cd stabilization subjected to the pseudo-second-order kinetic, Redlich-Paterson and Langmuir isothermal model, belonging to monolayer homogeneous chemisorption. Multifaceted characterization revealed that MP utilized mercapto and hydroxyl groups to form complexation with Cd as the dominant action mechanism. The electron transfer that took place from -SH to Cd was confirmed by Bader net change. DFT calculation manifested that bidentate complex S-Cd-S (Ead = −1.089 eV) was the best configuration of -SH combined with Cd due to its lower binding energy than the monodentate complex (Ead = −0.579 eV). This study confirms that MP as a friendly functional material offers a bright application prospect in the treatment of Cd contamination.

A novel polycyclic quinazoline and three quinolines alkaloids from marine-derived fungus trichoderma longibrachiatum QD01 with anti-bacterial and anti-quorum sensing activities

A novel polycyclic quinazoline alkaloid (1) along with one new natural quinoline alkaloid (2) and two known quinoline alkaloids (3,4) were isolated from the marine-derived fungus Trichoderma longibrachiatum QD01. Structural determinations of those isolates were established by comprehensive spectroscopic analyses and literature comparison. Single-crystal X-ray diffraction analysis of novel compound verified its structure and stereochemistry, representing the first characterised crystal structure of a trimeric-type of tetrahydroquinazoline. Compound 4 exhibited potential antibacterial and anti-quorum sensing activity against C. violaceum and C. violaceum CV026. The sub-MIC of 4 observably decreased the violacein production in C. violaceum CV026 by 55% on 15 μg/mL. Furthermore, molecular docking results revealed that 4 has stronger binding interactions with CviR receptor than ligand C6-HSL with lower binding energy of −8.68 kcal/mol. Hydrogen bond and π–π interactions formed by Trp84, Tyr88, Trp111, and Phe126 were predicted to play an important role in the inhibition against C. violaceum CV026.

Design of new L-proline based terphenyl ligand: Binding interactions with cobalt (II) chloride and cobalt (III)-containing nitrile hydratase by spectroscopic and computational approach

A molecule having binding coordination with transition metal and metalloenzymes plays a crucial role in medicinal and industrial chemistry. Herein, we synthesize a new l-proline-based terphenyl ligand to investigate the binding interactions with cobalt (II) chloride and cobalt (III) containing nitrile hydratase by spectroscopic and theoretical approach. The formulated compound has been well characterized by elemental analysis, NMR (1H and 13C), FT-IR, Mass spectrometry. Moreover, the complete structure elucidation of synthesized l-proline-based terphenyl ligand was achieved via X-ray crystallography. The UV–visible spectroscopy and computational study reveals that the newly synthesized ligand confers a good binding response towards Cobalt (II) chloride and cobalt (III) containing nitrile hydratase enzyme as supported by calculated spectroscopic results and lower binding energy via molecular docking score, respectively. We hope that the present information can be utilized to develop new metal-coordinated compounds acting as useful metallodrugs or competitive artificial metalloenzymes.

Non-Volatile metabolome of different cultivars of Prunus mume blossoms and screening of the antidepressant molecules targeting monoamine oxidase A

Prunus mume is a traditional Chinese plant with high ornamental and medicinal values. Although there has been some research on the antidepressant effect of green calyx Mume Flos through animal tests, there is limited information on the potential antidepressant effects of different cultivars of P. mume and their relevance with intrinsic non-volatile metabolites. In this work, the non-volatile metabolites of P. mume blossom from seven cultivars were analyzed using UPLC-Q-TOF/MS, and their antidepressant activities were examined by targeting monoamine oxidase A (MAO-A). The cultivars included Gulihong (GLH), Yudie (YD), LvE (LE), Zhusha (ZS), Jiangmei (JM), Gongfen (GF) and Meirenmei (MRM). The untargeted analysis identified 148 compounds, including flavonoids, acylated sucroses, phenolic acids etc., out of 1120 compound ions. The Blireiana Prunus MRM displayed a significant difference in both metabolites and activity, compared to the other six true Prunus cultivars, with the lowest inhibitory effect on MAO-A. The correlation analysis between the spectrum and effect of the six true Prunus cultivars was conducted by partial least squares regression (PLSR) and grey correlation (GRA) and screened 45 common active compounds that are likely responsible for the antidepressant activity. A joint analysis with the 50 untargeted differential compounds resulted in 15 compounds finally, which are believed to contribute to the differences in activity between the six cultivars. All of them have a low binding energy with MAO-A in molecular docking. According to their regression coefficients, the plentiful polyacetyl coumaroylsucroses identified in blossom are believed to be the main effective substances for the inhibition activity of MAO-A instead of the flavonoids. The results also suggest that JM may be better than LE as a potential antidepressant herb. However, experiments are required for further validation.

Surface termination modulation for superior S-Scheme Bi2WO6/BiOI heterojunction photocatalyst: a hybrid density functional study

The prevailing theoretical frameworks indicate that depending on the growth conditions, the Bi2WO6(001) surface can manifest in three distinct terminations—DL-O–Bi (DL: double layers), O–Bi, and O–W. In this study, we conduct a comprehensive examination of the interplay between these terminations on Bi2WO6(001) and the 1I-terminated BiOI(001) facet, especially focusing on their impact on the photocatalytic activity of Bi2WO6/BiOI heterostructure, applying hybrid functional calculations. The models formulated for this research are designated as Bi2WO6(O–Bi)/BiOI(1I), Bi2WO6(DL-O–Bi)/BiOI(1I), and Bi2WO6(O–W)/BiOI(1I). Our findings reveal that Bi2WO6(O–Bi)/BiOI(1I) shows a type II band alignment, which facilitates the spatial separation of photo-generated electrons and holes. Notably, the Bi2WO6(DL-O–Bi)/BiOI(1I) configuration has the lowest binding energy and results in an S-scheme (or Step-scheme) heterostructure. In contrast to the type II heterostructure, this particular configuration demonstrates enhanced photocatalytic efficiency due to improved photo-generated carrier separation, augmented oxidation capability, and better visible-light absorption. Conversely, Bi2WO6(O–W)/BiOI(1I) presents a type I projected band structure, which is less conducive for the separation of photo-generated electron–hole pairs. In summation, this investigation points out that one could significantly refine the photocatalytic efficacy of not only Bi2WO6/BiOI but also other heterostructure photocatalysts by modulating the coupling of different terminations via precise crystal synthesis or growth conditions.

Development and experimental validation of 3D QSAR models for the screening of thyroid peroxidase inhibitors using integrated methods of computational chemistry

The intricate network of glands and organs that makes up the endocrine system. Hormones are used to regulate and synchronize the nervous and physiological systems. The agents which perturbate an endocrine system are called endocrine disruptors and they can eventually affect cellular proliferation and differentiation in target tissues. A subclass of endocrine disruptors known as thyroid disruptors (TDs) or thyroid disrupting chemicals (TDCs) influence the hypothalamo-pituitary-thyroid axis or directly interfere with thyroid function by binding to thyroid hormone receptors. Thyroid hormone levels in circulation are now included in more test guidelines (OECD TG 441, 407, 408, 414, 421/422, 443/416). Although these might be adequate to recognize thyroid adversity, they are unable to explain the underlying mechanism of action. Thyroid peroxidase (TPO) and sodium iodide symporter (NIS), two proteins essential in the biosynthesis of thyroid hormones, are well-accepted molecular targets for inhibition. The screening of a large number of molecules using high throughput screening (HTS) requires a minimum quantity of sample, cost, and time consuming. Whereas 3-dimensional quantitative structure-activity relationship (3D-QSAR) analysis can screen the TDCs before synthesizing a compound. In the present study, the human TPO (hTPO) and NIS (hNIS) structures were modelled using homology modeling and the quality of the structures was validated satisfactorily using MD simulation for 100ns. Further, 190 human TPO inhibitors with IC50 were curated from Comptox and docked with the modelled structure of TPO using D238, H239 and D240 centric grid. The binding conformation of a molecule with low binding energy was used as a reference and the rest other molecules were aligned after generating the possible conformers. The activity-stratified partition was performed for aligned molecules and training set (139), test set (51) were defined. The machine learning models such as k Nearest Neighbor (kNN) and Random Forest (RF) models were built and validated using external experimental dataset containing 10 molecules. Among the 10 molecules, all 10 molecules were identified as TPO inhibitors and demonstrated 100 % accuracy qualitatively. To confirm the selective TPO inhibition all 10 molecules were docked with the modelled structure of hNIS and the results have demonstrated the selective TPO inhibition.

In-silico and biochemical analysis of ethyl acetate fraction of Olax subscorpioidea leaf on DMBA-induced cell proliferation in female rats

Introduction: Olax subscorpioidea is a medicinal plant that Africans use to treat numerous ailments, including cancer. This research examines the antioxidant, anticancer, and in-silico properties of ethyl acetate fraction of Olax subscorpioidea’s (OSEA) on 7,12-Dimethylbenz(α) anthracene (DMBA)-induced cell proliferation in female rats. Methods: Forty female Sprague Dawley rats averaging 110 ± 20 g were induced proliferation with DMBA (80 mg/kg) and treated with ethyl acetate fraction (250 mg/kg BW) of O. subscorpioidea or tamoxifen (6.6 mg/kg BW) before and after induction. The trial lasted 22 weeks. In-vivo antioxidant parameters such as superoxide dismutase (SOD), malondialdehyde (MDA), and reduced glutathione (GSH) were examined. Likewise, carcinoma antigen marker (CA153), and DNA methyltransferase 3-like (DNMT3L) activity were measured. Gas chromatography-mass spectrometry (GC-MS) detected the bioactive compounds, and molecular docking studies predicted the mechanism of action of OSEA against DNA methyltransferase. Results: Treatment with OSEA significantly increased the SOD activity, enhanced GSH levels, and lowered the levels of MDA, CA-153, and DNMT3L in DMBA-exposed rats. The GC-MS analysis of OSEA revealed the presence of 40 bioactive compounds. The molecular docking revealed that 4-cyclopentene-1,3-dione (-6.407 kcal/mol), 2-(2-hydroxyethylthio) (-4.926 kcal/mol) and 3,4,5,6-tetrahydrophthalic anhydride (-6.16 kcal/mol) had the lowest binding energies against DNMT1, DNMT3A, and DNMT3B, respectively. 2-(2-hydroxyethylthio) was the least toxic. The molecular dynamic simulation revealed that the interaction between DNMT3A and 2-(2-hydroxyethylthio) propionic was stable to an extent. : The in-silico and biochemical analysis of the ethyl acetate fraction of O. subscorpioidea showed that it can protect against lipid peroxidation and oxidative stress and may be a potent source of drug that serves as an effective therapeutic in the future.

Exploring the anti-acne potential of Muntingia calabura L leaves against Staphylococcus epidermidis: In vitro and in silico perspective

Introduction: Muntingia calabura is a medicinal plant possessing antimicrobial properties against various bacteria. The purpose of this study was to examine in vitro and in silico activity of the ethyl acetate fraction of M. calabura leaves against the acne-causing commensal bacterium, Staphylococcus epidermidis. Methods: In this study, M. calabura leaves were extracted using ethanol and then further fractionated with ethyl acetate. The phytochemicals in the fraction were identified with thin layer chromatography (TLC). The activity of the fraction was then tested in S. epidermidis culture using the agar diffusion method. Additionally, the molecular docking of M. calabura phytochemicals constituents was simulated to teicoplanin-associated locus regulator (TcaR) of S. epidermidis. Results: The ethyl acetate fraction of M. calabura exhibited robust antibacterial activity against S. epidermidis culture, resulting in inhibition zones ranging from 5 to 10 mm. The fraction was found to contain flavonoids, saponins, and tannins as identified constituents. Further, during the molecular docking analysis, stigmasterol and 7-methoxyflavone demonstrated binding to TcaR with a lower and comparable binding energy of -7.40 and -6.19 kcal/mol, respectively, compared to the control drug, Penicillin-G (-6.40 kcal/mol). Conclusion: M. calabura has the potential to serve as a valuable source of active phytochemical compounds for addressing acne. Further studies are needed to isolate and evaluate each compound found in M. calabura individually against S. epidermidis.

First-principles calculations into electronic, and excitonic effects of CH3NH3PbX3 (X = Br, I) perovskite solar cells

The orthorhombic phases of CH3NH3PbX3 (X = Br, I) have garnered significant research interest for their potential applications in optoelectronics. This work presents our findings regarding the geometric, electronic, and optical properties of CH3NH3PbX3 utilizing first-principles calculations based on density functions theory (DFT), and many-body perturbation theory (MBPT). Our investigation reveals that CH3NH3PbX3 exhibits direct band gap semiconductors, low effective mass, and high carrier mobility. Furthermore, CH3NH3PbX3 processes interesting optical properties, including a low exciton energy binding, and low reflectivity/high absorption efficiency. Additionally, the identified bound exciton states manifest as bright states in both materials. More importantly, the intimate correlation between optical and electronic characteristics is convincingly established through the orbital hybridization concept. These features suggest that CH3NH3PbX3 materials hold promise as an active layer for perovskite-based solar cells.

In Silico Approach Triterpene Glycoside of H. atra Targeting Orotidine 5-Monophosphate Decarboxylase Protein (PfOMPDC) in P. falciparum Infection Mechanism.

This study accessed the potential antimalarial activity of triterpene glycoside of H. atra through targeting orotidine 5-monophosphate decarboxylase protein (PfOMPDC) in P. falciparum by molecular docking. Nine triterpene glycosides from H. atra extract modeled the structure by the Corina web server and interacted with PfOMPDC protein by using Hex 8.0.0. The docking results were visualized and analyzed by Discovery Studio version 21.1.1. 17-Hydroxyfuscocineroside B showed the lowest binding energy in PfOMPDC interaction, which was -1,098.13 kJ/mol. Holothurin A3, echinoside A, and fuscocineroside C showed low binding energy. Nine triterpene glycosides of H. atra performed interaction with PfOMPDC protein at the same region. Holothurin A1 posed interaction with PfOMPDC protein by 8 hydrogen bonds, 3 hydrophobic interactions, and 8 unfavorable bonds. Several residues were detected in the same active sites of other triterpene glycosides. Residue TYR111 was identified in all triterpene glycoside complexes, except holothurin A3 and calcigeroside B. In summary, the triterpene glycoside of H. atra is potentially a drug candidate for malaria therapeutic agents. In vitro and in vivo studies were required for further investigation.

Docking-Based Virtual Screening Method for Selecting Natural Compounds with Synergistic Inhibitory Effects Against Cancer Signalling Pathways Using a Multi-Target Approach.

This study aims to introduce a methodology for identifying medicinal plants that contain effective natural compounds with the most possible synergistic effects to inhibit cancer survival and proliferation in a multi-targeted manner. To select targets, the signaling pathways involved in cancer development were defined from the KEGG database, and the protein-protein interactions (PPIs) of genes within these pathways were investigated using the STRING software. Then 14 proteins with the highest degree were identified as targets. Using the NPASS database, natural compounds were initially filtered based on their IC50 against 50 cancer cell lines. Finally, a total of 1,107 natural compounds were docked to the 14 selected targets involved in cancer and 5 targets involved in general drug side effects. The targets with the highest protein interactions, as identified by PPI analysis on cancer signaling pathways, were selected as hub proteins. Natural compounds with IC50 less than 20000 nM against cancer cell lines were then docked to these selected targets using the NPASS database. Natural compounds with low binding energy to the selected targets were identified as potential synergistic inhibitors of cancer progression if used together. Additionally, plants reported with the widest range of identified natural compounds were introduced as potential sources of synergistic effects against cancer development. We have proposed a methodology for pre-screening the natural compounds database to identify potential compounds with a high likelihood of producing a synergistic response against multiple molecular mechanisms in cancer. However, further validation methods are necessary to confirm their effectiveness.

Tyrosinase Inhibitory Activity of n-Hexane, Ethyl Acetate and Methanol Extracts of Padina sp

Melanin is a color pigment in the skin, if produced in excess will cause browning of the skin. The formation of melanin (melanogenesis) is assisted by tyrosinase through two reactions, namely monophenolase and diphenolase. Melanogenesis can be reduced through the tyrosinase enzyme inhibition mechanism. Seaweed can be used as a tyrosinase inhibitor (brightening agent), such as Padina sp containing secondary metabolites such as alkaloids, flavonoids, terpenoids, phenolics, and saponins. This study aimed to determine the tyrosinase inhibitory activity of Padina sp. The extraction method used was graded maceration with n-hexane (n-Hx), ethyl acetate (Et-OAc), and methanol (Me-OH) solvents, then carried out phytochemical screening, antioxidant test using the DPPH method, and tyrosinase inhibitory test by measuring the enzymatic reaction using L-tyrosine (monophenolase) and L-DOPA (diphenolase). Phytochemical analysis of extracts by GC-MS and in silico analysis by molecular docking were also carried out. The results showed that the total yield of the three extracts was 5.50%. The three extracts had moderate category of antioxidants. The IC50 values monophenolase of n-Hx, Et-OAc, Me-OH extracts, and Kojic acid were 937.68; 132, 92; 268.68; and 20.99μg/mL, respectively. The IC50 values diphenolase of n-Hx, Et-OAc, Me-OH extracts, and Kojic acid were 989.74; 178.33; 356, 87; and 31.76 μg/mL, respectively. The phytochemical of Et-OAc extract based on GC-MS data showed a variety of compounds that have been shown to have pharmacological effects. This data is supported by the results of molecular docking analysis, where compound Spiro(tetrahydrofuryl)2.1'(decalin), 5',5',8'a-trimethyl (1) is able to show a relatively low binding energy, namely -6.86 kcal/mol. The binding energy is even lower than the standard compound (Kojic acid) interaction which only has binding energy of -3.73 kcal/mol. Based on the study carried out, extract from Padina sp has the potential to be developed as a a skin brightening agent.