Carbon Monoxide-Releasing Activity of Plant Flavonoids.

Flavonoids are naturally occurring compounds found in fruits, vegetables, and other plant-based foods, and they are known for their health benefits, such as UV protection, antioxidant, anti-inflammatory, and antiproliferative properties. This study investigates whether flavonoids, such as quercetin and 2,3-dehydrosilybin, can act as photoactivatable carbon monoxide (CO)-releasing molecules under physiological conditions. CO has been recently recognized as an important signaling molecule.

Structure and inhibition mechanisms of essential transporter efflux protein A.

A broad chemical genetics screen in to identify inhibitors of established or previously untapped targets for therapeutic development yielded compounds (BRD-8000.3 and BRD-9327) that inhibit the essential efflux pump EfpA. To understand the mechanisms of inhibition by these compounds, we determined the structures of EfpA with inhibitors bound at 2.

Identifying the Probable Etiology of Acute Undifferentiated Fever through Inflammatory Markers.

Background: Acute undifferentiated fever (AUF) is defined as any febrile illness with a duration of ≤14 days without evidence of localized infection. Most outpatient services and a significant inpatient load in India are contributed by AUF. COVID-19 has recently added to the existing list of common etiologies of AUF.

Transition Path Sampling Study of Engineered Enzymes That Catalyze the Morita-Baylis-Hillman Reaction: Why Is Enzyme Design so Difficult?

It is hoped that artificial enzymes designed in laboratories can be efficient alternatives to chemical catalysts that have been used to synthesize organic molecules. However, the design of artificial enzymes is challenging and requires a detailed molecular-level analysis to understand the mechanism they promote in order to design efficient variants. In this study, we computationally investigate the mechanism of proficient Morita-Baylis-Hillman enzymes developed using a combination of computational design and directed evolution.

Connecting Conformational Motions to Rapid Dynamics in Human Purine Nucleoside Phosphorylase.

The influence of protein motions on enzyme catalysis remains a topic of active discussion. Protein motions occur across a variety of time scales, from vibrational fluctuations in femtoseconds, to collective motions in milliseconds. There have been numerous studies that show conformational motions may assist in catalysis, protein folding, and substrate specificity.

Static polarizabilities within the generalized Kohn-Sham semicanonical projected random phase approximation (GKS-spRPA).

An analytical implementation of static dipole polarizabilities within the generalized Kohn-Sham semicanonical projected random phase approximation (GKS-spRPA) method for spin-restricted closed-shell and spin-unrestricted open-shell references is presented. General second-order analytical derivatives of the GKS-spRPA energy functional are derived using a Lagrangian approach. By resolution-of-the-identity and complex frequency integration methods, an asymptotic O(N⁡log(N)) scaling of operation count and O(N) scaling of storage is realized, i.

COVID-19 Antibodies as Predictor of Severe Dengue among Hospitalized Children with Dengue Illness in the Post-third-wave Period of COVID-19 Infection in India.

Background: There were widespread unconfirmed reports about the increased severity of dengue post-second wave of the COVID-19 pandemic in India. It is known that a second dengue infection with a different strain in an individual can trigger antibody-dependent enhancement (ADE). A similar phenomenon is hypothesized for severe COVID-19 infection since both dengue and COVID-19 are viral diseases with different and varying strains.

Transition Path Sampling Based Calculations of Free Energies for Enzymatic Reactions: The Case of Human Methionine Adenosyl Transferase and Adenosine Deaminase.

Transition path sampling (TPS) is widely used for the calculations of reaction rates, transition state structures, and reaction coordinates of condensed phase systems. Here we discuss a scheme for the calculation of free energies using the ensemble of TPS reactive trajectories in combination with a window-based sampling technique for enzyme-catalyzed reactions. We calculate the free energy profiles of the reactions catalyzed by the human methionine -adenosyltransferase (MAT2A) enzyme and the adenosine deaminase (ADA) enzyme to assess the accuracy of this method.

Diversity in blueberry genotypes and developmental stages enables discrepancy in the bioactive compounds, metabolites, and cytotoxicity.

Eight blueberry cultivars at three developmental stages were investigated for metabolite profiling, antioxidant, and anticancer activities. Cultivars- and developmental stages-variations were determined in total phenolic, flavonoid, DPPH, and FRAP antioxidant assays. The anticancer capacity was equal against A549, HepG2, and Caco-2 cancer cells, whereas the inhibition rate was dose-, incubation period-, cultivar-, and developmental stages-dependent.

Exploring the Solvation of Acetic Acid in Water Using Liquid Jet X-ray Photoelectron Spectroscopy and Core Level Electron Binding Energy Calculations.

Liquid jet X-ray photoelectron spectroscopy was used to investigate changes in the local electronic structure of acetic acid in the bulk of aqueous solutions induced by solvation effects. These effects manifest themselves as shifts in the difference in the carbon 1s binding energy (ΔBE) between the methyl and carboxyl carbons of acetic acid. Furthermore, molecular dynamics simulations, coupled with correlated electronic structure calculations of the first solvation sphere, provide insight into the number of water molecules directly interacting with the carboxyl group that are required to match the ΔBE from the photoelectron spectroscopy experiments.

Enhanced Production of β-Caryophyllene by Farnesyl Diphosphate Precursor-Treated Callus and Hairy Root Cultures of L.

L. produces a wide range of valuable secondary metabolites. The aim of the present study is to determine the effects of various concentrations of farnesyl diphosphate (FDP) on β-caryophyllene content in both callus and hairy root (HR) cultures regeneration from leaf explants of L.

Digital Image Correlation of Tensile Properties for Monel 400/SS 316L Dissimilar Metal Welding Joints.

Dissimilar metal weld joints of Monel 400 and Stainless Steel 316L stainless steel were carried out using Gas Tungsten Arc Welding (GTAW). Conventional annealing and cryogenic treatment were performed on the welded joints. Weld joints of this combination of materials have enormous potential applications in power industry and the available related literature is limited.

Molecular Characterization and Phylogenetic Analysis of MADS-Box Gene Associated with Stenospermocarpic Seedlessness in Muscadine Grapes.

Reduced expression of MADS-box gene () is responsible for stenospermocarpic seedlessness in bunch grapes. This study is aimed to characterize the orthologous gene () in native muscadine grapes () at the molecular level and analyze its divergence from other plants. The transcripts were found in all muscadine cultivars tested and highly expressed in berries while barely detectable in leaves.

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations.

TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy-cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe-Salpeter methods, second-order Møller-Plesset theory, and explicitly correlated coupled-cluster methods.

Pomegranate Juice Enhances Iron Dialysability and Assimilation in In-Vitro Cell Free and Cell-Based Models.

Despite concerted programmatic efforts iron deficiency anemia (IDA) continues to be a global health problem. Per Ayurveda, an Indian Traditional Medical System, natural plant materials such as pomegranate juice (PJ) is indicated as a food supplement to manage IDA. We hypothesized that pomegranate could play a role in improving absorption and assimilation of iron.

Formation of the End-on Bound Lanthanide Dinitrogen Complexes [(RN)Ln-N═N-Ln(NR)] from Divalent [(RN)Ln] Salts (R = SiMe).

Lanthanide-based dinitrogen reduction chemistry has been expanded by the discovery of the first end-on Ln(μ-η:η-N) complexes, whose synthesis and reactivity help explain the reduction of N by the combination of trivalent Ln(NR) complexes (R = SiMe) and potassium. The formation of end-on versus the more common side-on Ln(μ-η:η-N) complexes is possible by using recently discovered Ln(II) complexes ligated by three NR amide ligands (R = SiMe). The isolated Ln(II) tris(amide) complex [K(crypt)][Tb(NR)] (crypt = 2.

Synergistic Action of Stilbenes in Muscadine Grape Berry Extract Shows Better Cytotoxic Potential Against Cancer Cells Than Resveratrol Alone.

Muscadine grape is rich in stilbenes, which include resveratrol, piceid, viniferin, pterostilbene, etc. Resveratrol has been extensively studied for its biological activities; however, the synergistic effect of stilbene compounds in berry extracts is poorly understood. The aim of this study was to evaluate the anti-cancer activity of stilbene-rich muscadine berry extract and pure resveratrol.

Evaluation of the Leaf Essential Oil from and Its Larvicidal and Repellent Activity against Dengue Fever Vector -An Experimental and Molecular Docking Investigation.

is a mosquito vector that spreads dengue fever and yellow fever worldwide in tropical and subtropical countries. Essential oil isolated from is found to have larvicidal and repellent action against this vector. The dried leaves were subjected to hydrodistillation using a clevenger-type apparatus for 4 h.

Synthesis, Structure, and Magnetism of Tris(amide) [Ln{N(SiMe ) } ] Complexes of the Non-traditional +2 Lanthanide Ions.

A new series of Ln complexes has been synthesized that overturns two previous generalizations in rare-earth metal reduction chemistry: that amide ligands do not form isolable complexes of the highly reducing non-traditional Ln ions, and that yttrium is a good model for the late lanthanides in these reductive reactions. Reduction of Ln(NR ) (R=SiMe ) complexes in THF under Ar with M=K or Rb in the presence of 2.2.

Nuclear ribosomal DNA - ITS region based molecular marker to distinguish Gmelina arborea Roxb. Ex Sm. from its substitutes and adulterants.

Roots of Gmelina arborea (Gambhari) is a medicinally important raw drug traded in India. However, Gmelinaasiatica and Mallotus nudiflorus are also found in the raw drug markets as Gambhari. The current study aims to identify molecular markers based on the nuclear ribosomal DNA - ITS1 region to distinguish the authentic species from substitute/adulterants.

Development of nanoemulsion from Vitex negundo L. essential oil and their efficacy of antioxidant, antimicrobial and larvicidal activities (Aedes aegypti L.).

It is believed that nanoemulsions were emerged as a promising candidate to improve the qualities of natural essential oil towards antimicrobial and insecticidal applications. In the present study, we have focused on the encapsulation of Vitex negundo L. leaf essential oil using Polysorbate80 for its different biological activities including antioxidant, bactericidal and larvicidal activity against dengue fever vector Aedes aegypti L.

Random-Phase Approximation Methods.

Random-phase approximation (RPA) methods are rapidly emerging as cost-effective validation tools for semilocal density functional computations. We present the theoretical background of RPA in an intuitive rather than formal fashion, focusing on the physical picture of screening and simple diagrammatic analysis. A new decomposition of the RPA correlation energy into plasmonic modes leads to an appealing visualization of electron correlation in terms of charge density fluctuations.

A Rare Familial Presentation of Facial Talon Cusp.

Talon cusp is a rare developmental anomaly presenting as a wisp like structure arising from the cervical region of anterior teeth. They are predominantly seen in permanent dentition with a male predilection and are commonly seen associated with incisors and on the lingual/palatal surface. The aetiology appears to be multifactorial with a possible likelihood of genetic and environmental involvement routing to disturbances in tooth development at the morphodifferentiation stage.

A rare nonsyndromic presentation of bilateral doughnut shaped lip pits in an Indian child.

Lip pits are a rare congenital anomaly that presents on the upper or lower lip or the commissure of the lips. Lip pits are an autosomal dominant trait occurring almost always in association with cleft lip or palate. They most commonly occur in association with developmental disturbances such as Van der Woude's syndrome, popliteal pterygium syndrome, oro-facial-digital syndrome, Marres-Cremers syndrome, and Hirschsprung disease.