Gaining molecular insights towards inhibition of foodborne fungi Aspergillus fumigatus by a food colourant violacein via computational approach.

Filamentous Fungal Human Pathogens (FFHPs) such as Aspergillus fumigatus, are growing resistant to currently available antifungal drugs. One possible target, the Nucleoside diphosphate kinase (Ndk) is significant for nucleotide biosynthesis and crucial for fungal metabolism. Violacein, a natural food colorant, was examined for its antifungal effects against Aspergillus fumigatus via computational approach against the Ndk protein.

Bactericidal, anti-hemolytic, and anticancerous activities of phytofabricated silver nanoparticles of glycine max seeds.

Introduction: Soybean is a rich source of bioactive components with good nutritional support and is easily available. In the treatment of cancer, green synthesis of silver nanoparticles (AgNPs) from plant-based samples has gained attentions due to its potency and feasibility. In the present study, using soybean extracts (GM), silver nanoparticles are synthesized and analyzed for their anticancer potency.

Nano-catalytic behavior of CeO nanoparticles in dye adsorption: Synthesis through bio-combustion and assessment of UV-light-driven photo-adsorption of indigo carmine dye.

This study explores the adsorption of indigo carmine dye using bio-combusted cerium oxide nanoparticles (CeO NPs). CeO NPs were synthesized using a bio-combustion method, and then subjected to structural, morphological, and optical characterization for thorough investigation. Structural investigation was carried out using X-ray diffraction (XRD), which revealed a cubic structure with evaluated average crystallite size of 11.

Investigations of adsorption and photoluminescence properties of encapsulated Al-ZnO nanostructures: Synthesis, morphology and dye degradation studies.

This study focuses on the solution combustion approach to examine the nanostructures of undoped and doped ZnO with different concentrations of Al (0.1 % and 0.2 %).

Synthesis, characterization, and anti-cancer potential of novel p53-mediated Mdm2 and Pirh2 modulators: an integrated and approach.

Leukemia is a global health concern that requires alternative treatments due to the limitations of the FDA-approved drugs. Our focus is on p53, a crucial tumor suppressor that regulates cell division. It appears possible to stabilize p53 without causing damage to DNA by investigating dual-acting inhibitors that target both ligases.

Exploration of Type III effector Xanthomonas outer protein Q (XopQ) inhibitor from Picrasma quassioides as an antibacterial agent using chemoinformatics analysis.

The present study was focused on exploring the efficient inhibitors of closed state (form) of type III effector Xanthomonas outer protein Q (XopQ) (PDB: 4P5F) from the 44 phytochemicals of Picrasma quassioides using cutting-edge computational analysis. Among them, Kumudine B showed excellent binding energy (-11.0 kcal/mol), followed by Picrasamide A, Quassidine I and Quassidine J with the targeted closed state of XopQ protein compared to the reference standard drug (Streptomycin).

Computational exploration of compounds as CviR-mediated quorum sensing inhibitors against .

an opportunistic human pathogenic bacterium, exhibits resistance to conventional antibiotics by exploiting its quorum sensing mechanism to regulate virulence factor expression. In light of this, disrupting the quorum sensing mechanism presents a promising avenue for treating infections caused by this pathogen. The study focused on using the cytoplasmic quorum sensing receptor CviR from as a model target to identify novel quorum sensing inhibitors from through computational approaches.

Metal free synthesis of thermally stable blue fluorescent -terphenyls by ring transformation of 2-pyran-2-ones: chemical synthesis, spectroscopy and computational studies.

A simple yet convenient nucleophile-induced synthetic route for the construction of thermally stable fluorescent active functionalized stilbenes has been delineated. The nucleophile-induced base encouraged synthetic protocol was performed under mild conditions without harming the environment and products were achieved in good yields. The synthesized stilbenes showed amazing emission properties and good thermal stability.

Chalcone-based Turn-Off Chemosensor for Selective and Susceptible Detection of Fe Ions: Spectroscopic and DFT Investigations.

Herein, in this report we are introducing newly synthesized chalcone derivative, "(E)-1-phenyl-3-(4-((5-(((Z)-thiophen-2-ylmethylene)amino)-1,3,4-thiadiazol-2-yl)thio)phenyl)prop-2-en-1-one" (5), as a chemosensor to detect Fe metal ions in HEPES buffer solution of pH 7.5. Spectroscopic techniques were used to confirm the synthesized sensor.

Secondary metabolites of Trichoderma spp. as EGFR tyrosine kinase inhibitors: Evaluation of anticancer efficacy through computational approach.

The present study explores the epidermal growth factor receptor (EGFR) tyrosine kinase inhibition efficacy of secondary metabolites in Trichoderma spp. through molecular docking, molecular dynamics (MD) simulation and MM-PBSA approach. The result of molecular docking confirmed that out of 200 metabolites screened, three metabolites such as Harzianelactone A, Pretrichodermamide G and Aspochalasin M, potentially bound with the active binding site of EGFR tyrosine kinase domain(PDB ID: 1M17) with a threshold docking score of ≤- 9.

Barium Lanthanum Oxide Nanosheets in Photocatalytic and Forensic Applications: One-Pot Synthesis and Characterization.

The present work elucidates the fabrication of Barium Lanthanum Oxide nanosheets (BaLaO NSs) via a simple one-pot precipitation method. The acquired results show an orthorhombic crystal system with an average crystallite size of 27 nm. The morphological studies revealed irregular-shaped sheets stacked together in a layered structure, with the confirmation of the precursor elements.

Zinc oxide nanoparticles prepared through microbial mediated synthesis for therapeutic applications: a possible alternative for plants.

Zinc oxide nanoparticles (ZnO-NPs) synthesized through biogenic methods have gained significant attention due to their unique properties and potential applications in various biological fields. Unlike chemical and physical approaches that may lead to environmental pollution, biogenic synthesis offers a greener alternative, minimizing hazardous environmental impacts. During biogenic synthesis, metabolites present in the biotic sources (like plants and microbes) serve as bio-reductants and bio-stabilizers.

Cell cycle arrest and apoptotic studies of against MCF-7 breast cancer cell line: an and approach.

Breast cancer is a leading cause of mortality in women, and alternative therapies with fewer side effects are actively being explored. Breast cancer is a significant global health concern, and conventional treatments like radiotherapy and chemotherapy often have side effects. Medicinal plant extracts offer a promising avenue for the development of effective and safe anticancer therapies.

Preliminary Evaluation of Phytochemicals for Anti-BoHV-1 Activity Using In Vitro and In Silico Approaches.

from the Fabaceae family has been reported to have antiviral properties and used in traditional medical systems like ayurveda and Chinese medicine and has been employed to treat a variety of illnesses including cholera, food poisoning, diarrhea, and phlegmatic diseases. The bovine alphaherpesvirus-1 (BoHV-1) is notorious for causing significant harm to the veterinary and agriculture industries. The removal of the contagious BoHV-1 from host organs, particularly in those reservoir creatures, has required the use of antiviral drugs that target infected cells.

Antimicrobial, antioxidant and anti-inflammatory activities of seeds from (Gaertn.).

There is a shred of evidence to suggest that Emblica officinalis Gaertn, the botanical name for amla seeds, has greater medicinal potential than amla fruit. We conducted this work to assess the anti-inflammatory, antibacterial, and antioxidant capacities of E. officinalis seed extracts.

Assessment of antimicrobial and anthelmintic activity of silver nanoparticles bio-synthesized from Viscum orientale leaf extract.

Background: Viscum orientale is a largely used parasitic plant with traditional medicinal properties. They are considered to possess the medicinal properties of host tree which they grow on. It's a least explored plant with ethanopharmacological importance.

Encapsulated Co-ZnO nanospheres as degradation tool for organic pollutants: Synthesis, morphology, adsorption and photo luminescent investigations.

Zinc oxide (ZnO) nanostructures, both undoped and Co-doped, were synthesized through the solution combustion process. The diffraction patterns from powder XRD revealed that the materials were crystalline. The morphology of the spherically formed nanoparticles was visualized in SEM micrographs.

Pectin/PVA and pectin-MgO/PVA films: Preparation, characterization and biodegradation studies.

There is a great demand to replace non-renewable materials with eco-friendly renewable materials for many applications in recent times. In the present study, such an attempt was made to substitute synthetic polymer-based films used for food packaging applications with films prepared out of renewable materials derived from waste. The pectin/polyvinyl alcohol (PP) and pectin-MgO/polyvinyl alcohol (PMP) films were prepared and characterized to ascertain their suitability for packaging applications.

Computational Studies of Bioactive Secondary Metabolites from against Anti-Apoptotic B-Cell Lymphoma-2 (Bcl-2) Protein Associated with Cancer Cell Survival and Resistance.

In the present study, the binding affinity of 52 bioactive secondary metabolites from towards the anti-apoptotic B-cell lymphoma-2 (Bcl-2) protein (PDB: 2W3L) structure was identified by using in silico molecular docking and molecular dynamics simulation. The molecular docking results demonstrated that the binding energies of docked compounds with Bcl-2 protein ranged from -5.3 kcal/mol to -10.

Environmentally benign silver bio-nanomaterials as potent antioxidant, antibacterial, and antidiabetic agents: Green synthesis using root extract.

The use of plant extracts in the green synthesis of metallic nanoparticles is one of the simplest, most practical, economical, and ecologically friendly methods for avoiding the use of toxic chemicals. Silver nanoparticles (AgNPs) were synthesized, employing a high-efficiency, non- toxic, cost-effective, green, and simple technique that included the use of root extract (SOR) as a capping agent compared to synthetic nanoparticles. The use of can be seen in traditional medicines for treating diabetes, obesity, rheumatism, gonorrhea, asthma, and hyperglycemia.

Evaluation of codon usage patterns and molecular evolution dynamics in Japanese encephalitis virus: An integrated bioinformatics approach.

In the recent survey, Japanese encephalitis (JE) is one of the most common mosquito-borne diseases, accounting for ∼30% of fatalities. The outbreaks of the JE virus (JEV) suggests that exhaustive study is essential for the prevention and management of the disease. The disease mainly spreads in humans and pigs by the vector: mosquito; as this is a major concern, this study had employed various bioinformatics tools to investigate the codon usage bias, evolutionary inference and selection pressure analysis of the Japanese encephalitis virus disease.

Evaluating the Antimicrobial and Anti-Hemolytic Activity of Synthesized Pseudopeptide against Species: In Silico and In Vitro Approach.

Bacterial infections are one of the leading causes of morbidity, mortality, and healthcare complications in patients. Leptospirosis is found to be the most prevalent, re-emergent, and neglected tropical zoonotic disease worldwide. The adaptation to various environmental conditions has made acquire a large genome (~4.