Immobilized chitosan as an efficient adsorbent for columnar adsorption of Cr (VI) from aqueous solution.

The current effort focuses on creating an effective adsorbent for Cr (VI) adsorption due to the growing need to address Cr (VI) pollution in aqueous solutions. Chitosan, a biopolymer and polysaccharide with several functional sites, is immobilized on alginate using the ion exchange technique. Both prior to and following Cr (VI) adsorption, the material's shape, crystallinity, and functional groups are reported.

Quantification of natural uranium and its risk evaluation in groundwater of Chikkaballapur district in Karnataka, India.

The present study focused on the distribution of uranium in groundwater samples collected from various sources in the Chikkaballapur district and its associated risk in humans. Seventy-five groundwater samples were collected during pre-monsoon and post-monsoon seasons and were analysed for uranium concentration along with different water quality parameters. The uranium concentration ranged from 0.

Computational Insights into Papaveroline as an In Silico Drug Candidate for Alzheimer's Disease via Fyn Tyrosine Kinase Inhibition.

Alzheimer's disease (AD) poses a significant global health challenge, necessitating the exploration of novel therapeutic strategies. Fyn Tyrosine Kinase has emerged as a key player in AD pathogenesis, making it an attractive target for drug development. This study focuses on investigating the potential of Papaveroline as a drug candidate for AD by targeting Fyn Tyrosine Kinase.

A comprehensive standardized dataset of numerous pomegranate fruit diseases for deep learning.

Pomegranate fruit disease detection and classification based on computer vision remains challenging because of various diseases, building the task of collecting or creating datasets is extremely difficult. The usage of machine learning and deep learning in farming has increased significantly in recent years. For developing precise and consistent machine learning models and reducing misclassification in real-time situations, efficient and clean datasets are a key obligation.

Quantum synergy in peptide folding: A comparative study of CVaR-variational quantum eigensolver and molecular dynamics simulation.

One of the technological fields that is developing the fastest is quantum computing in biology. One of the main problems is protein folding, which calls for precise, effective algorithms with fast computing times. Mapping the least energy conformation state of proteins with disordered areas requires enormous computing resources.

Exploring the Role of Non-synonymous and Deleterious Variants Identified in Colorectal Cancer: A Multi-dimensional Computational Scrutiny of Exomes.

Introduction: Colorectal cancers are the world's third most commonly diagnosed type of cancer. Currently, there are several diagnostic and treatment options to combat it. However, a delay in detection of the disease is life-threatening.

Disaggregation of amyloid-beta fibrils via natural metabolites using long timescale replica exchange molecular dynamics simulation studies.

Context: Amyloid fibrils are self-assembled fibrous protein aggregates that are associated with several presently incurable diseases such as Alzheimer's. disease that is characterized by the accumulation of amyloid fibrils in the brain, which leads to the formation of plaques and the death of brain cells. Disaggregation of amyloid fibrils is considered a promising approach to cure Alzheimer's disease.

Investigating the Molecular Interactions of Quinoline Derivatives for Antibacterial Activity Against Bacillus subtilis: Computational Biology and In Vitro Study Interpretations.

Bacterial infections are evolving and one of the chief problems is emergence and prevalence of antibacterial resistance. Moreover, certain strains of Bacillus subtilis have become resistant to several antibiotics. To counteract this menace, the present work aimed to comprehend the antibacterial activity of synthesized two quinoline derivatives against Bacillus subtilis.

Green synthesis, antibacterial and antifungal evaluation of new thiazolidine-2,4-dione derivatives: molecular dynamic simulation, POM study and identification of antitumor pharmacophore sites.

In this study, a series of thiazolidine-2,4-dione derivatives were synthesized and evaluated for antibacterial activity against Gram-positive and Gram-negative strains of , and . Newly prepared thiazolidine (TZD) derivatives were further screened separately for antifungal activity against cultures of fungal species, namely, , , and . The electron-donating substituents (-OH and -OCH) and electron-withdrawing substituents (-Cl and -NO) on the attached arylidene moieties of five-membered heterocyclic ring enhanced the broad spectrum of antimicrobial and antifungal activities.

Detection of Alzheimer's Disease Based on Cloud-Based Deep Learning Paradigm.

Deep learning is playing a major role in identifying complicated structure, and it outperforms in term of training and classification tasks in comparison to traditional algorithms. In this work, a local cloud-based solution is developed for classification of Alzheimer's disease (AD) as MRI scans as input modality. The multi-classification is used for AD variety and is classified into four stages.

Protocol for the development of coarse-grained structures for macromolecular simulation using GROMACS.

Coarse-grained simulations have emerged as a valuable tool in the study of large and complex biomolecular systems. These simulations, which use simplified models to represent complex biomolecules, reduce the computational cost of simulations and enable the study of larger systems for longer periods of time than traditional atomistic simulations. GROMACS is a widely used software package for performing coarse-grained simulations of biomolecules, and several force fields have been developed specifically for this purpose.

Cellular senescence in aging: Molecular basis, implications and therapeutic interventions.

Cellular senescence is an irreversible proliferation arrest in response to cellular damage and stress. Although cellular senescence is a highly stable cell cycle arrest, it can influence many physiological, pathological, and aging processes. Cellular senescence can be triggered by various intrinsic and extrinsic stimuli such as oxidative stress, mitochondrial dysfunction, genotoxic stress, oncogenic activation, irradiation and chemotherapeutic agents.

De Novo Design of Anti-COVID Drugs Using Machine Learning-Based Equivariant Diffusion Model Targeting the Spike Protein.

The drug discovery and research for an anti-COVID-19 drug has been ongoing despite repurposed drugs in the market. Over time, these drugs were discontinued due to side effects. The search for effective drugs is still under process.

Exploration of spectroscopic, computational, fluorescence turn-off mechanism, molecular docking and in silico studies of pyridine derivative.

The present work reports pyridine-based chalones using spectroscopic techniques to use pyridine derivative analysis. The solvatochromic behavior of 3DPP in non-polar, polar protic and aprotic solvents has been investigated experimentally. The photophysical property of the compound in diverse solvents is attributed to the intra-molecular charge transfer interactions.

Design of Novel Imidazopyrazine Derivative against Breast Cancer Targeted NPY1R Antagonist.

Introduction: Breast cancer is the most frequent malignancy in women with more than one in ten new cancer diagnoses each year. Synthetic products are a key source for the identification of new anticancer medicines and drug leads.

Objectives: Imidazopyrazine is a highly favored skeleton for the design of new anticancer drugs.

A comparative study on electrochemical performance of KOH activated carbons derived from different biomass sources - stem, seed oil extract cake, stem and floss.

In the present scenario of research, the recycling of inexpensive widely available agricultural waste/biowaste to activate carbon (AC) and procurement of value-added product has significant impact on energy storage systems, particularly in Electrochemical double layer capacitors (EDLCs). Herein, we report the production of KOH activated carbons from different biomass sources such as stem (MAC), seed oil extract cake (PPC), stem (CCC) and floss (ASC) for the said purpose. Initially, the biomass materials were pyrolyzed at 550 °C and then activated with KOH at 800 °C.

Tomato flu 2022 outbreak in India: Issues, challenges, and possible solutions.

Background And Aims: The outbreak of Tomato flu in India has affected the children making the parents tremble in worry and pain. The outbreak of this disease first occurred in India affecting young children below 5 years of age, thereby causing a threat to the country, neighboring countries, and the rest of the world-although no death is yet recorded. The aim of this research is to discuss the issues, challenges, and possible solutions associated with 2022 Tomato flu outbreaks in India.

Realizing high performance gas filters through nano-particle deposition.

We have studied the separation of a mixture of hydrogen and methane in equal proportions, using a thin film comprised of 10 layers of nanoparticles deposited layer-wise using our "two-point sticking algorithm" which simulates controlled agglomeration of such nanoparticles. We simulate the process of gas separation using LAMMPS. We have studied the scenario where nanoparticles act like hard spheres, maintaining their shape and size, similar to what has been demonstrated by experiments involving self-assembled nanoparticle thin films.

Is monkeypox going to be the next pandemic?

Background And Aims: In the current global scenario, the monkeypox virus has infected over 3000 individuals from endemic countries like Nigeria, along with non-endemic countries like the UK, Canada, the USA, etc. Based on the current information, it has been observed that monkeypox cases have primarily, though not exclusively, been found among men who have sex with men (MSM) in countries such as the UK. This article discusses the recent outbreak of monkeypox, its causes, and the various approaches to combat monkeypox infections.

Decision Support System and Web-Application Using Supervised Machine Learning Algorithms for Easy Cancer Classifications.

Using a decision support system (DSS) that classifies various cancers provides support to the clinicians/researchers to make better decisions that can aid in early cancer diagnosis, thereby reducing chances of incorrect disease diagnosis. Thus, this work aimed at designing a classification model that can predict accurately for 5 different cancer types comprising of 20 cancer exomes, using the mutations identified from whole exome cancer analysis. Initially, a basic model was designed using supervised machine learning classification algorithms such as K-nearest neighbor (KNN), support vector machine (SVM), decision tree, naïve bayes and random forest (RF), among which decision tree and random forest performed better in terms of preliminary model accuracy.

Loss of tRNA methyltransferase 9 and DNA damage response genes in yeast confers sensitivity to aminoglycosides.

tRNA methyltransferase 9 (Trm9)-catalysed tRNA modifications have been shown to translationally enhance the DNA damage response (DDR). Here, we show that Saccharomyces cerevisiae trm9Δ, distinct DNA repair and spindle assembly checkpoint (SAC) mutants are differentially sensitive to the aminoglycosides tobramycin, gentamicin and amikacin, indicating DDR and SAC activation might rely on translation fidelity, under aminoglycoside stress. Further, we report that the DNA damage induced by aminoglycosides in the base excision repair mutants ogg1Δ and apn1Δ is mediated by reactive oxygen species, which induce the DNA adduct 8-hydroxy deoxyguanosine.

Design of Novel Coumarin Derivatives as NUDT5 Antagonists That Act by Restricting ATP Synthesis in Breast Cancer Cells.

Breast cancer, a heterogeneous disease, is among the most frequently diagnosed diseases and is the second leading cause of death due to cancer among women after lung cancer. Phytoactives (plant-based derivatives) and their derivatives are safer than synthetic compounds in combating chemoresistance. In the current work, a template-based design of the coumarin derivative was designed to target the ADP-sugar pyrophosphatase protein.

Novel 1,2,5-Trisubstituted Benzimidazoles Potentiate Apoptosis by Mitochondrial Dysfunction in Panel of Cancer Cells.

Synthetic small molecules have been very effective in decimating cancer cells by targeting various aberrantly overexpressed oncogenic proteins. These small molecules target proteins involved in cell cycle regulation, cell division, migration, invasion, angiogenesis, and other regulatory proteins to induce apoptosis in cancer cells. In this study, we have synthesized a novel 1,2,5-trisubstituted benzimidazole chemical library of small molecules and unveiled their anticancer potential against a panel of cancer cell lines such as Jurkat, K-562, MOLT-4, HeLa, HCT116, and MIA PaCa-2 cancer cells.

Mycobacterium Time-Series Genome Analysis Identifies AAC2' as a Potential Drug Target with Naloxone Showing Potential Bait Drug Synergism.

The World Health Organization has put drug resistance in tuberculosis on its list of significant threats, with a critical emphasis on resolving the genetic differences in Mycobacterium tuberculosis. This provides an opportunity for a better understanding of the evolutionary progression leading to anti-microbial resistance. Anti-microbial resistance has a great impact on the economic stability of the global healthcare sector.