Exploring the potential of fluoro-flavonoid derivatives as anti-lung cancer agents: DFT,molecular docking,and molecular dynamics techniques

The present investigation utilized in silico methodologies to explore the diverse pharmacological activities, toxicity profiles, and chemical reactivity of a series of fluoro-flavonoid compounds ( 1 – 14 ), which are secondary metabolites of plants known for their broad range of biological effects. A comprehensive strategy is utilized, incorporating methods such as prediction of activity spectra for substances (PASS) prediction, absorption, distribution, metabolism, excretion, and toxicity (ADMET) assessments, and density functional theory (B3LYP) calculations using three basis sets: 6-31G(d,p), 6-311G(d,p), and 6-311++G(d,p). Furthermore, the study employed molecular docking technique to identify target proteins, including HER2 (7JXH), EGFR (4UV7), FPPS (1YQ7), HPGDS (1V40), DCK (1P60), and KEAP1 on Nrf2 (1X2J), for the investigated compounds, with cianidanol and genistein serving as reference drugs for the docking process. The investigated fluoro-flavonoid compounds exhibited significantly greater binding affinities (ranging from −8.3 to −10.6 kcal mol⁻¹) toward HER2, HPGDS, and KEAP1 compared to the reference drugs, cianidanol and genistein, which displayed binding affinities ranging from −8.4 to −9.4 kcal mol⁻¹. Furthermore, molecular dynamics simulations were conducted to assess the stability of the protein-ligand interaction, using the root-mean-square deviation (RMSD), root-mean-square fluctuation (RMSF), Radius of gyration (Rg) parameters and principle component analysis (PCA). Among the tested fluoro-flavonoid analogs, analog 11 showed a RMSD value of .15 nm with the HER2 protein target, indicating a stable interaction. Based on in silico results, it appears that the fluoro-flavonoid compound 11 has the potential to serve as a targeted anti-lung cancer drug. However, additional in vivo and in vitro studies are necessary to confirm this hypothesis.     

An efficient protocol for the synthesis of highly sensitive indole imines utilizing green chemistry: optimization of reaction conditions

Novel and highly sensitive indole-based imines have been synthesized. Their synthesis has been compared employing a variety of protocols. Ultimately, a convenient, economical and high yielding set of conditions employing green chemistry have been designed for their synthesis.     

A developed high-performance thin-layer chromatography method for the determination of baicalin in Oroxylum indicum L. and its antioxidant activity

JPC – Journal of Planar Chromatography – Modern TLC - A simple, accurate, precise, and specific high-performance thin-layer chromatography (HPTLC) method for the quantitative...     

Novel Pyrazoline‐based Organometallic Compounds Containing Ferrocenyl and Quinoline units: Synthesis,Characterization and Microbial susceptibilities

Some novel pyrazoline‐based organometallic compounds were synthesized as new leads in antimicrobial chemotherapy. The structures of compounds were elucidated by different spectroscopic techniques and elemental analyses. All compounds were investigated for in vitro antimicrobial studies against fifteen ATTC bacterial and fungal strains. The microbial susceptibility of these compounds revealed that all the tested compounds gave good minimum inhibitory concentration (MIC) values against the tested organisms that are either similar or even better than the reference drugs amoxicillin and fluconazole, which gave MIC values 8‐64 μg/ml against bacterial and 64 μg/ml against fungal strains, respectively. Among all compounds, compound ( 4d ) 1‐(5‐(4‐chlorophenyl)‐3‐ferrocenyl‐4,5‐dihydropyrazol‐1‐yl)‐2‐quinolin‐8‐yloxy) ethanone, emerged out the most promising antimicrobial organometallic derivative with MIC values against all the strains ranging from 8‐32 μg/ml. Other compounds gave a range of MIC values between 16‐64 μg/ml against S. bovis, 16‐32 μg/ml against E. coli, and C. tropicalis except compound ( 4d) which gave MIC 8 μg/ml against S. bovis and E. coli, whereas 32 μg/ml against C. tropicalis. Collectively, these compounds gave a lower MIC value between 32‐64 μg/ml against both of the biofilm forming strains namely, P. aeruginosa and S. mutans. The results of microbial susceptibility concluded that these novel organometallic compounds are new leads in antimicrobial chemotherapy and can be very useful for further optimization work on microbial chemotherapy.     

Compressible pulsating convection through regular and random porous media: the thermoacoustic case

The effects of material, geometry, length and position of the porous channels on energy transfer in air-filled enclosures carrying a compressible pulsating wave are investigated. The pulsating fluid motion is created by an acoustic driver in a resonant chamber. Three different porous materials (Corning Celcor, Reticulated Vitreous Carbon (RVC), and Mylar plastic), three different geometries (square, open foam, and circular cross-section), six different lengths, “L” (varying between 1 and 6.5 cm, L = 0.01–0.068 λ, where λ is the wavelength of the fundamental acoustic mode), and eight different positions (hot end of the channel, varying between 0.5 and 8 cm) of the channels from the pressure anti-node is experimentally measured. The surface temperature distribution on the channel wall and temperature difference generated across the channel walls are measured while energy flow along the channel walls is calculated analytically. The experimental results are compared with a 1-D numerical code and found excellent agreement. The material, geometry, length, and position of the porous channel strongly affect the energy interactions between the porous channel and the working fluid. The temperature difference generated across the porous RVC channel increases as the porosity increases form 20 to 80 PPI; but decreases if the porosity increases further. Corning Celcor shows improved temperature difference generated across the channel as the length of the channel increases; but then decreases if the length is further increased. The results of this study are applicable to the design of thermoacoustic devices.     

A Novel Image Encryption Scheme Based on Walsh Compressed Quantum Spinning Chaotic Lorenz System

In today’s era, a fascinating discipline is immensely influencing a wide miscellany in different fields of science and technology known as quantum cryptography. The amalgamation of different unconventional themes of information security and fast computing have appended inventiveness and creativity into the performance of quantum systems which exhibits astonishing outcomes surprisingly for the most complicated nonlinear models. The exploitation of chaos theory at quantum scale is a dynamical new approach towards the system of information security. Regarding this a novel image encryption approach based on modern standards of chaos, fast computing and quantum encryption has been proposed in this article. In the designed scheme, Walsh transformation is exploited to get standard image compression as to reduce data being processed resulting in fast computing. Quantum spinning and rotation operators leading new protocols, compressed data is encrypted using quantum spinning and rotation operators. For adding more confusion capability in contemplated algorithm discrete fractional chaotic Lorenz system is also accomplished. The proposed system has been validated through statistical analysis, the assessments accordingly by statistical analysis tests clearly emphasis that proposed scheme of encryption is comparatively equitable for the digital images security.

     

Role of Bacillus cereus in Improving the Growth and Phytoextractability of Brassica nigra (L.) K. Koch in Chromium Contaminated Soil

Plant growth-promoting rhizobacteria (PGPR) mediate heavy metal tolerance and improve phytoextraction potential in plants. The present research was conducted to find the potential of bacterial strains in improving the growth and phytoextraction abilities of Brassica nigra (L.) K. Koch. in chromium contaminated soil. In this study, a total of 15 bacterial strains were isolated from heavy metal polluted soil and were screened for their heavy metal tolerance and plant growth promotion potential. The most efficient strain was identified by 16S rRNA gene sequencing and was identified as Bacillus cereus. The isolate also showed the potential to solubilize phosphate and synthesize siderophore, phytohormones (indole acetic acid, cytokinin, and abscisic acid), and osmolyte (proline and sugar) in chromium (Cr⁺³) supplemented medium. The results of the present study showed that chromium stress has negative effects on seed germination and plant growth in B. nigra while inoculation of B. cereus improved plant growth and reduced chromium toxicity. The increase in seed germination percentage, shoot length, and root length was 28.07%, 35.86%, 19.11% while the fresh and dry biomass of the plant increased by 48.00% and 62.16%, respectively, as compared to the uninoculated/control plants. The photosynthetic pigments were also improved by bacterial inoculation as compared to untreated stress-exposed plants, i.e., increase in chlorophyll a, chlorophyll b, chlorophyll a + b, and carotenoid was d 25.94%, 10.65%, 20.35%, and 44.30%, respectively. Bacterial inoculation also resulted in osmotic adjustment (proline 8.76% and sugar 28.71%) and maintained the membrane stability (51.39%) which was also indicated by reduced malondialdehyde content (59.53% decrease). The antioxidant enzyme activities were also improved to 35.90% (superoxide dismutase), 59.61% (peroxide), and 33.33% (catalase) in inoculated stress-exposed plants as compared to the control plants. B. cereus inoculation also improved the uptake, bioaccumulation, and translocation of Cr in the plant. Data showed that B. cereus also increased Cr content in the root (2.71-fold) and shoot (4.01-fold), its bioaccumulation (2.71-fold in root and 4.03-fold in the shoot) and translocation (40%) was also high in B. nigra. The data revealed that B. cereus is a multifarious PGPR that efficiently tolerates heavy metal ions (Cr⁺³) and it can be used to enhance the growth and phytoextraction potential of B. nigra in heavy metal contaminated soil.     

Population Structure Analysis and Selection of Core Set among Common Bean Genotypes from Jammu and Kashmir,India

Understanding the genetic diversity of a crop is useful for its effective utilization in breeding programmes. For better understanding of the genetic variability in common bean, the first and foremost step is to study its genetic diversity. In the present investigation, 138 genotypes of common bean collected from various regions of Jammu and Kashmir, India, representing major common bean growing areas of this region, were evaluated using 23 SSRs. These SSRs were found highly polymorphic and possess high values for various parameters indicating their high discriminatory power. The average PIC value observed was 0.692, with 0.730 as average gene diversity value, and 0.267 as heterozygosity. Twenty-three SSRs produced a total of 251 alleles. The dendrogram generated with un-weighted neighbour joining cluster analysis grouped genotypes into three main clusters with various degrees of sub-clustering within the clusters. The model-based STRUCTURE analysis using 23 SSR markers identified a population with 3 sub-populations which corresponds to distance-based groupings with average F _ST value and expected heterozygosity of 0.1497 and 0.6696, respectively, within the sub-population, as such high level of genetic diversity was observed within the population. Further, Core Hunter II was used to identify a core set of 96 diverse genotypes. This core set of diverse 96 genotypes is a potential resource for association mapping studies and can be used by breeders as a material to make desirable genetic crosses to generate elite varieties for the fulfilling global market needs. These findings have further implications in common bean breeding as well as conservation programs.     

Influence of non-proportional loading on ratcheting responses and simulations by two recent cyclic plasticity models

Aubin and her coworkers conducted a unique set of experiments demonstrating the influence of loading non-proportionality on ratcheting responses of duplex stainless steel. In order to further explore their new observation, a set of experiments was conducted on stainless steel (SS) 304L under various biaxial stress-controlled non-proportional histories. This new set of data reiterated Aubin and her coworkers’ observation and illustrated many new responses critical to model development and validation. Two recent and different classes of cyclic plasticity models, the modified Chaboche model proposed by Bari and Hassan and the version of the multi-mechanism model proposed by Taleb and Cailletaud, are evaluated in terms of their simulations of the SS304L non-proportional ratcheting responses. A modeling scheme for non-proportional ratcheting responses using the kinematic hardening rule parameters in addition to the conventionally used isotropic hardening rule parameter (yield surface size change) in the modified Chaboche model is evaluated. Strengths and weaknesses of the models in simulating the non-proportional ratcheting responses are identified. Further improvements of these models needed for improving the non-proportional ratcheting simulations are suggested in the paper.