Deciphering the binding mechanism of tafamidis to calf thymus DNA: multimodal spectroscopic, thermodynamic, and computational perspectives.

The interaction between small molecules and biological macromolecules is a crucial area of research with significant implications across various scientific disciplines. Tafamidis is a clinically approved drug for transthyretin-mediated amyloidosis, yet its molecular interactions with biological macromolecules such as DNA remain unexplored. Investigating such interactions is crucial for understanding its broader pharmacodynamic profile and potential off-target effects.

Unraveling the molecular interaction of Larotrectinib with calf thymus DNA: A comprehensive study using multi-spectroscopic, thermodynamic, and computational techniques.

The study of the interaction between small molecules and biological macromolecules is a critical area of research with significant implications across various scientific fields. Larotrectinib, a tropomyosin kinase inhibitor, is used to treat patients with solid tumors harboring neurotrophic tyrosine receptor kinase (NTRK) gene fusions. In this investigation, the interaction between larotrectinib and calf thymus DNA (ctDNA) was thoroughly examined using a combination of techniques, including UV-Vis spectrophotometry, spectrofluorimetry, viscosity measurements, ionic strength variation, thermodynamic analysis, molecular dynamics simulations, and docking studies.

Harmonizing drug analysis and sustainability: Spectroscopic quantification of antiplatelet-anticoagulant regimens.

One of the most commonly prescribed medications are antithrombotic agents which consisting of antiplatelet and anticoagulant medications. Currently, millions of patients rely on them to avoid blood-clot-related issues across various cardiovascular diseases. The combined administration of apixaban, aspirin and clopidogrel is an example of this therapy which can be used for the risk reduction in cardiovascular death.

Synthesis, molecular structure, spectroscopic, electronic properties, molecular docking, and molecular dynamics studies on novel 1,2,3-triazole-thiosemicarbazone: A potent breast cancer drug.

This paper reports a comprehensive multi-step synthesis, characterization using various analytical techniques, and theoretical analysis of a novel hybrid 1,2,3-Triazole-Thiosemicarbazones compound 5. The structure of the 1,2,3-triazole-thiosemicarbazone 5 was confirmed through detailed analyses such as NMR (H and C), IR, and UV techniques. Also, a Density Functional theory (DFT) investigation was carried out on compound 5 to support experimental results by utilizing the B3LYP approach with the 6-311 + +G(d,p) basis set.

Development of a sustainable fluorescence-based approach using erythrosine B dye for nanolevel quantification of bepotastine in eye drops and aqueous humor.

This study presents an innovative spectrofluorimetric methodology for the environmentally friendly and highly sensitive quantification of Bepotastine (BTT), a second-generation antihistamine used in allergy treatment. By leveraging the rapid formation of an electrostatic complex between BTT and Erythrosine B, a non-toxic, food-grade dye, under mildly acidic conditions, the method achieves fluorescence suppression at 556 nm, enabling precise BTT detection. Key innovations include: the first use of Erythrosine B as a fluorescence probe for BTT, offering a non-toxic and eco-conscious alternative to traditional reagents; a single-step, water-based procedure that eliminates volatile organic solvents, aligning with green chemistry principles; exceptional analytical performance with detection and quantitation limits of 39 ng/mL and 118 ng/mL, respectively, within a linear range of 150-1600 ng/mL; and a comprehensive sustainability assessment using Green and White Analytical Chemistry frameworks, achieving superior greenness, high RGBfast whiteness, and good blueness scores.

Synthesis of Rh-MOF/PVA-PVP nanofibers for skin cancer and infection inhibition.

Using electrospinning for nanofiber production, we can create unique materials with multiple applications in various industries, including medical bandages and wound dressings. One of the most important features of these materials and using the electrospinning technique, is the incorporation of compounds and metals into their structure. In this study, a new metal-organic framework (MOF) was synthesized from rhodium, a metal with significant biological potential, which was then used to produce new nanofibers using electrospinning technique, (Rh-MOF/PVA-PVP nanofiber) by mixing polyvinyl alcohol (PVA) and polyvinylpyrrolidone (PVP).

Anticancer potential of novel benzothiazolyl piperidine-3-carboxamide derivatives as CDKs and VEGFR2 multi-target kinase inhibitors.

The inhibition of cyclin-dependent kinases is a viable anticancer therapy due to their critical function in regulating cell cycle progression and transcription. The present study intended to design novel benzothiazolyl piperidine-3-carboxamide derivatives as multi-target CDKs and VEGFR2 inhibitor. Novel benzothiazolyl piperidine-3-carboxamide derivatives varying smaller and bulkier N-substitution at piperidine motif (4a-f) were designed based on the key structural features of SNS-032 (a CDK and VEGFR2 inhibitor).

Micellar media effect on the ultrasensitive quantitation of a diuretic medication at nano-scale levels with environmentally benign impact.

A novel micelle-augmented spectrofluorimetric method is proposed for the ultrasensitive estimation of bumetanide (BUM) at nanoscale concentrations. The method utilizes the unique properties of micelles to enhance the fluorescence intensity of BUM and measures its native fluorescence at 415 nm after excitation at 267 nm. The proposed method was optimized by evaluating the effect of organized media, buffer pH, and diluting solvent.

Rational design, docking, simulation, synthesis, and studies of small benzothiazole molecules as selective BACE1 inhibitors.

BACE-1 is an encouraging target for the development of AD therapeutics. However, many BACE-1 inhibitors failed clinical trials due to their non-selectivity towards BACE-2 or adverse effects. Herein, a set of 96 benzothiazoles were designed based on the structural features of Atabecestat and Riluzole to find a promising selective BACE-1 inhibitor.

Correction: AlRasheed et al. Aspartames Alter Pharmacokinetics Parameters of Erlotinib and Gefitinib and Elevate Liver Enzymes in Wistar Rats. 2022, , 1400.

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Novel Bis-1,2,3-triazole-thiazolidinone hybrid as anticancer agents that induce apoptosis and molecular modeling study.

A series of (R)-Carvone-based 1,2,3-triazole-thiazolidinone hybrids were synthesized and characterized by spectroscopic techniques NMR and HRMS. The chemical reactivity and the stability parameters were observed via DFT. The objective was to evaluate the anticancer activity of the synthesized compounds against cancer cell lines.

Thiazolidinone-linked-1,2,3-triazoles with (R)-Carvone as new potential anticancer agents.

This study explores the cytotoxic and apoptotic effects of novel thiazolidinone-1,2,3-triazole hybrids on HT-1080, A-549, and MDA-MB-231 cancer cell lines. The synthesized compounds underwent comprehensive characterization (NMR and HRMS) to confirm their structures and purity. Subsequent anticancer activity screening across diverse cancer cell lines revealed promising antitumor potential notably, compounds and .

Green and sustainable strategies to control scaling in industrial plants: investigation of the efficacy of L. Extract against CaCO scale using experimental and theoretical approaches.

In recent years, plant extracts have attracted increased interest as green alternatives to conventional anti-scaling. This is because they contain a wide range of bioactive compounds with high performance against inorganic scale. Additionally, they are biodegradable and pose minimal risks to human health and ecosystems.

System biology approach to identify the novel biomarkers in glioblastoma multiforme tumors by using computational analysis.

The most common primary brain tumor in adults is glioblastoma multiforme (GBM), accounting for 45.2% of all cases. The characteristics of GBM, a highly aggressive brain tumor, include rapid cell division and a propensity for necrosis.

Adjuvant Novel Nanocarrier-Based Targeted Therapy for Lung Cancer.

Lung cancer has the lowest survival rate due to its late-stage diagnosis, poor prognosis, and intra-tumoral heterogeneity. These factors decrease the effectiveness of treatment. They release chemokines and cytokines from the tumor microenvironment (TME).

Design, synthesis, molecular docking, and studies of 2-mercaptoquinazolin-4(3)-ones as potential anti-breast cancer agents.

Triple-negative breast cancer (TNBC) comprises 10 % to 20 % of breast cancer, however, it is more dangerous than other types of breast cancer, because it lacks druggable targets, such as the estrogen receptors (ER) and the progesterone receptor (PR), and has under expressed receptor tyrosine kinase, ErbB2. Present targeted therapies are not very effective and other choices include invasive procedures like surgery or less invasive ones like radiotherapy and chemotherapy. This study investigated the potential anticancer activity of some novel quinazolinone derivatives that were designed on the structural framework of two approved anticancer drugs, Ispinesib (KSP inhibitor) and Idelalisib (PI3Kδ inhibitor), to find out solutions for TNBC.

Nanomedicine-Based Drug-Targeting in Breast Cancer: Pharmacokinetics, Clinical Progress, and Challenges.

Breast cancer (BC) is a malignant neoplasm that begins in the breast tissue. After skin cancer, BC is the second most common type of cancer in women. At the end of 2040, the number of newly diagnosed BC cases is projected to increase by over 40%, reaching approximately 3 million worldwide annually.

Design-of-Experiment-Assisted Fabrication of Biodegradable Polymeric Nanoparticles: In Vitro Characterization, Biological Activity, and In Vivo Assessment.

Berberine (BER) is an alkaloid obtained from berberis plant having broad biological activities including anticancer. BER-encapsulated alginate (ALG)/chitosan (CHS) nanoparticles (BER-ALG/CHS-NPs) were developed for long-acting improved treatment in breast cancer. The surface of the NPs was activated by a conjugation reaction, and thereafter, the BER-ALG/CHS-NP surface was grafted with folic acid (BER-ALG/CHS-NPs-F) for specific targeting in breast cancer.

Synthesis, Anticancer Activity, and In Silico Studies of 5-(3-Bromophenyl)--aryl-4-1,2,4-triazol-3-amine Analogs.

In the current study, we described the synthesis of ten new 5-(3-Bromophenyl)--aryl-4-1,2,4-triazol-3-amine analogs (), as well as their characterization, anticancer activity, molecular docking studies, ADME, and toxicity prediction. The title compounds () were prepared in three steps, starting from substituted anilines in a satisfactory yield, followed by their characterization via spectroscopic techniques. The National Cancer Institute (NCI US) protocol was followed to test the compounds' () anticancer activity against nine panels of 58 cancer cell lines at a concentration of 10 M, and growth percent (GP) as well as percent growth inhibition (PGI) were calculated.

Bedaquiline-Loaded Solid Lipid Nanoparticles Drug Delivery in the Management of Non-Small-Cell Lung Cancer (NSCLC).

Non-small-cell lung cancer (NSCLC) mortality and new case rates are both on the rise. Most patients have fewer treatment options accessible due to side effects from drugs and the emergence of drug resistance. Bedaquiline (BQ), a drug licensed by the FDA to treat tuberculosis (TB), has demonstrated highly effective anti-cancer properties in the past.

Synthesis and Anticancer Evaluation of 4-Chloro-2-((5-aryl-1,3,4-oxadiazol-2-yl)amino)phenol Analogues: An Insight into Experimental and Theoretical Studies.

We report herein the synthesis, docking studies and biological evaluation of a series of new 4-chloro-2-((5-aryl-1,3,4-oxadiazol-2-yl)amino)phenol analogues (). The new compounds were designed based on the oxadiazole-linked aryl core of tubulin inhibitors of IMC-038525 and IMC-094332, prepared in five steps and further characterized via spectral analyses. The anticancer activity of the compounds was assessed against several cancer cell lines belonging to nine different panels as per National Cancer Institute (NCI US) protocol.

Emergence of Nano-Based Formulations for Effective Delivery of Flavonoids against Topical Infectious Disorders.

Flavonoids are hydroxylated phenolic substances in vegetables, fruits, flowers, seeds, wine, tea, nuts, propolis, and honey. They belong to a versatile category of natural polyphenolic compounds. Their biological function depends on various factors such as their chemical structure, degree of hydroxylation, degree of polymerization conjugation, and substitutions.

Design, Synthesis, ADME, and Anticancer Studies of Newer -Aryl-5-(3,4,5-Trifluorophenyl)-1,3,4-Oxadiazol-2-Amines: An Insight into Experimental and Theoretical Investigations.

In continuance of our investigation into the anticancer activity of oxadiazoles, we report here the preparation of 10 new 1,3,4-oxadiazole analogues using the scaffold hopping technique. We have prepared the oxadiazoles having a common pharmacophoric structure (oxadiazole linked aryl nucleus) as seen in the reported anticancer agents IMC-038525 (tubulin inhibitor), IMC-094332 (tubulin inhibitor), and FATB (isosteric replacement of the S of thiadiazole with the O of oxadiazole). All of the oxadiazole analogues were predicted for their absorption, distribution, metabolism, and excretion (ADME) profiles and toxicity studies.

Natural Oils Enhance the Topical Delivery of Ketoconazole by Nanoemulgel for Fungal Infections.

Nanoemulgel (NEG) pharmaceutical formulations are gaining popularity because of their ability to serve both as a nanoemulsion and as a gel. These products are well-known for their ease of use, spreadability, controlled release, and ability to hydrate dry skin. Natural essential oils have been shown to promote the cutaneous permeability of topical formulations, enhancing medication safety and efficacy.