Design and in silico analysis of a novel peptide-based multiepitope vaccine against glioblastoma multiforme by targeting tumor-associated macrophage.

CD204 is a distinct indicator for tumor-associated macrophages (TAMs) in glioma. Evidence indicates that CD204-positive TAMs are involved in the aggressive behavior of various types of cancers. This study was conducted to develop a new and effective peptide-based vaccine for GBM, specifically targeting CD204.

Extraction of methamphetamine and pseudoephedrine by modified graphene oxide solid phase extraction method coupled to HPLC-UV in urine sample.

Methamphetamine, pseudoephedrine, and related drugs are among the first drugs used for the stimulation of the central nervous system. In this study, two adsorbents based on graphene oxide (GO) were synthesized and used for the analysis of methamphetamine and pseudoephedrine. The prepared nano-adsorbents based on GO in this study were coated by polyaniline (PANI) and FeO/C-nanodot/GO (magnetic adsorbent).

Investigating Functional and Folding Stability of an Engineered L-asparaginase Harboring Y176F/S241C Mutations.

Purpose: L-asparaginase has been widely recognized as a critical component in the treatment of various types of lymphoproliferative disorders, since its introduction in 1960s. However, its use in some cases leads to allergic reactions rendering the continuation of treatment unfeasible. Thus, the development of L-asparaginase from alternative sources or the production of engineered enzymes have always been considered.

Analysis of indoxyl sulfate in biological fluids with emphasis on sample preparation techniques: A comprehensive analytical review.

The uremic toxin indoxyl sulfate (IS) has been related to the development of various medical conditions notably chronic kidney disease (CKD). Hence, quantification of this biomarker in biological fluids may be a diagnostic tool to evaluate renal system functionality. Numerous analytical methods including liquid chromatography, gas chromatography, spectroscopy, and electrochemical techniques have since been used to analyze IS in different biological fluids.

Design, synthesis, in vitro and in silico evaluations of new isatin-triazine- aniline hybrids as potent anti- Alzheimer multi-target directed lead compounds.

Multi target directed ligands (MTDLs) are one of the promising tools for treatment of complex disease like Alzheimer's disease (AD). In this study, using rational design, we synthesized new 15 hybrids of the s-triazine, isatin and aniline derivatives as anti- AD compounds. The design was as way as that new compounds could had anti cholinesterase (ChE), antioxidant and biometal chelation ability.

Key structural requirements of benzamide derivatives for histone deacetylase inhibition: design, synthesis and biological evaluation.

Histone deacetylase inhibitors (HDACIs) are important as anticancer agents. This study aimed to investigate some key structural features of HDACIs via the design, synthesis and biological evaluation of novel benzamide-based derivatives. Novel structures, designed using a molecular modification approach, were synthesized and biologically evaluated.

Determination of indoxyl sulfate by spectrofluorimetric method in human plasma through extraction with deep eutectic solvent.

A rapid and efficient analytical method was established to quantify indoxyl sulfate (IS) in plasma through extraction technique with a deep eutectic solvent (DES) and spectrofluorimetric method. DES (choline chloride: urea) was mixed with plasma samples for the extraction of IS, followed by the addition of dipotassium hydrogen phosphate (KHPO) solution to form an aqueous two-phase system. The fluorescence intensity of IS which was first extracted to the DES-rich-phase and then back-extracted into the salt-rich-phase, was measured by spectrofluorimetric method.

Benchmarking different docking protocols for predicting the binding poses of ligands complexed with cyclooxygenase enzymes and screening chemical libraries.

Introduction: Non-steroidal anti-inflammatory drugs (NSAIDs) constitute an important class of pharmaceuticals acting on cyclooxygenase COX-1 and COX-2 enzymes. Due to their numerous severe side effects, it is necessary to search for new selective, safe, and effective anti-inflammatory drugs. design of novel therapeutics plays an important role in nowadays drug discovery pipelines.

Application of Carbon-based Nano Adsorbents in the Extraction of Amphetamines from Urine Samples.

Amphetamines, as psychoactive drugs, are extensively abused in society and cause serious mental and physical disorders among young people. Furthermore, the extremely euphoric and excited sense of stimulant consumption leads to dramatic social problems. Determination of various analytes and related metabolites in the complex biological matrices at trace levels has made sample preparation an indispensable part of forensic sciences.

Construction of a bacteriophage-derived vector with potential applications in targeted drug delivery and cell imaging.

There is a strong relationship between the dysregulation of epidermal growth factor receptor (EGFR) and the development of epithelial-derived cancers. Therefore, EGFR has usually been considered the desired target for gene therapy. Here, we propose an approach for targeting EGFR-expressing cells by phage particles capable of displaying EGF and GFP as tumor-targeting and reporting elements, respectively.

Expression and Biological Evaluation of an Engineered Recombinant L-asparaginase Designed by Method Based on Sequence of the Enzyme from .

Purpose: Medical usage of L-asparaginase (ASNase), the first-line of acute lymphoblastic leukemia treatment, is linked to allergic responses and toxicities, which necessitates the development of new bio-better ASNases. The aim of the current study was design of a novel ASNase with predicted improved enzymatic properties using strategies encompassing sequence-function analysis of known ASNase mutants. Additionally, current study aimed to show that the new enzyme is active.

17β-Estradiol-Loaded Exosomes for Targeted Drug Delivery in Osteoporosis: A Comparative Study of Two Loading Methods.

Purpose: Exosomes are natural nanoparticles that participate in intercellular communication through molecular transport. Recently, due to their membrane vesicular structure and surface proteins, exosomes have been used extensively in the research field of drug delivery. Osteoporosis is an inflammation in which the cellular balance of bone tissue is disturbed that reduces bone density and making bone prone to abnormal fractures with small amount of force.

Expression, Purification and Characterization of Functional Teduglutide Using GST Fusion System in Prokaryotic Cells.

Purpose: Teduglutide is the first and only FDA-approved drug for long-term treatment of short bowel syndrome (SBS). The current study aimed to present an approach for production of teduglutide using recombinant DNA technology.

Methods: The coding gene for teduglutide was cloned into pGEX-2T vector, where coding sequence for factor Xa cleavage site was added between GST and teduglutide coding genes.

Design, Synthesis, and Biological Evaluation of Novel Indanone Derivatives as Cholinesterase Inhibitors for Potential Use in Alzheimer's Disease.

Indanone derivatives containing meta/para-substituted aminopropoxy benzyl/benzylidene moieties were designed based on the structures of donepezil and ebselen analogs as the cholinesterase inhibitors. The designed compounds were synthesized and their acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) inhibitory activities were measured. Inhibitory potencies (IC values) for the synthesized compounds ranged from 0.

Dispersive solid-phase extraction of risperidone from plasma samples using graphene oxide aerogels and determination with liquid chromatography.

A graphene oxide-based aerogel was synthesized and applied to the extraction and the determinations with the high-performance liquid chromatography-ultraviolet detector. After the characterization of the produced graphene-aerogel, it was utilized as a dispersive solid-phase extraction sorbent for risperidone extraction from plasma samples. Aerogels are materials with a large surface area-to-mass ratio and plenty of core with functional groups which can easily attach to the analytes to extract them to the second phase.

Efficient dispersive solid-phase extraction of methylprednisolone from exhaled breath of COVID-19 patients.

In the current study, bismuth ferrite nano-sorbent was synthesized and utilized as a sorbent for the dispersive solid-phase extraction of methylprednisolone from exhaled breath samples. The size and morphology of the nano-sorbent were characterized by X-ray diffraction analysis and scanning electron microscopy. Following its desorption with acetonitrile, methylprednisolone was quantified by a high-performance liquid chromatography-ultraviolet detector.

S1PR1 modulators in multiple sclerosis: Efficacy, safety, comparison, and chemical structure insights.

Multiple sclerosis (MS) is a neurological disease that leads to severe physical and cognitive disabilities. Drugs used in the treatment of MS vary from small synthetic molecules to large macromolecules such as antibodies. Sphingosine 1-phosphate receptor modulators are frequently used for the treatment of MS.

Drug Repurposing for Identification of S1P1 Agonists with Potential Application in Multiple Sclerosis Using In Silico Drug Design Approaches.

Drug repurposing is an approach successfully used for discovery of new therapeutic applications for the existing drugs. The current study was aimed to use the combination of in silico methods to identify FDA-approved drugs with possible S1P agonistic activity useful in multiple sclerosis (MS). For this, a 3D-QSAR model for the known 21 S1P agonists were generated based on 3D-QSAR approach and used to predict the possible S1P agonistic activity of FDA-approved drugs.

Preparation and Antiproliferative Activity Evaluation of Juglone-Loaded BSA Nanoparticles.

Today, the discovery of novel and effective chemotherapeutic compounds is the main challenge in cancer therapy. In recent years, the anti-tumoral activity of natural naphthoquinone juglone (JUG), present in different parts of walnut trees, has received considerable interest. The purpose of the current study was to prepare and evaluate the antiproliferative activity of JUG-loaded bovine serum albumin nanoparticles (JUG-BSA NPs).

The impact of simulation time in predicting binding free energies using end-point approaches.

The profound impact of studies for a fast-paced drug discovery pipeline is undeniable for pharmaceutical community. The rational design of novel drug candidates necessitates considering optimization of their different aspects prior to synthesis and biological evaluations. The affinity prediction of small ligands to target of interest for rank-ordering the potential ligands is one of the most routinely used steps in the context of virtual screening.

Recent Advances in Structural Modification Strategies for Lead Optimization of Tyrosine Kinase Inhibitors to Explore Novel Anticancer Agents.

Lead optimization as a bottleneck in the process of drug discovery is conducted to tackle problems associated with poor pharmacokinetics, continuous emergence of drugresistance, adverse side effects and drug-drug interactions of known pharmaceuticals. Due to the intensive application of multi-targeted tyrosine kinase inhibitors (MTKI) in various pathological conditions, optimization of their structures has always been the focus of intensive medicinal chemistry research efforts. The current review portrays the application of scaffold hopping, bioisosterism, structure-based, and hybrid-based drug design methods in the optimization of lead compounds aiming to enhance their usefulness as novel drugs.

Microextraction Techniques for Sample Preparation of Amphetamines in Urine: A Comprehensive Review.

Psychological disorders and dramatic social problems are serious concerns regarding the abuse of amphetamine and its stimulant derivatives worldwide. Consumers of such drugs experience great euphoria along with serious health problems. Determination and quantification of amphetamine-type stimulants are indispensable skills for clinical and forensic laboratories.

Clinical Application Study of Polymeric Nanospheres Network in Methylphenidate Extraction from Urine Samples by Dispersive Solid Phase Extraction Adsorbent.

This research introduces a polymeric nanosphere as a new dispersive solid phase extraction (DSPE) adsorbent for the extraction of methylphenidate (MPH) from urine and its high performance liquid chromatography (HPLC) analysis. Polymeric nanosphere is a kind of copolymeric network obtained by copolymerization of an ionic liquid monomer and styrene in the presence of vinyltriethoxysilane and 2-hydroxyethylmethacrylate. HPLC coupled with ultra violet detector was applied for the determination and quantification of MPH.

Development of New Inhibitors of HDAC1-3 Enzymes Aided by Design Strategies.

Histone deacetylases (HDACs) are overexpressed in cancer, and their inhibition shows promising results in cancer therapy. In particular, selective class I HDAC inhibitors such as entinostat are proposed to be more beneficial in breast cancer treatment. Computational drug design is an inevitable part of today's drug discovery projects because of its unequivocal role in saving time and cost.