Binding interactions between ar-turmerone and human serum albumin: mechanistic and biophysical insights.

Ar-turmerone, a major bioactive compound in , has been reported to exhibit anti-inflammatory, antiproliferative, antifungal, antioxidant, and anticancer properties. This study investigated its interaction with human serum albumin (HSA) using spectroscopic, microscopic, and computational approaches to characterize its binding properties, which are crucial for its distribution and transport in the bloodstream. Fluorescence spectroscopy showed a 34% decrease in HSA fluorescence intensity at 90 μM ar-turmerone, accompanied by a 2 nm blue shift, suggesting a transition of the protein's fluorophores' microenvironment to a slightly nonpolar state.

Integrative analysis of the anti-diabetic inhibitor GW9508 binding to human serum albumin: computational, spectroscopic and ITC insights.

GW9508 (GW) is a promising anti-diabetic agent with potential to regulate glucose metabolism. This study explored its binding interaction with human serum albumin (HSA), the major blood transport protein, using modeling, isothermal titration calorimetry (ITC), and various spectroscopic techniques. Molecular docking suggested that GW preferentially binds to subdomain IIA (Site I) of HSA, stabilized by hydrogen bonding, hydrophobic interactions, and van der Waals forces.

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis.

The drug discovery process is a rigorous, time-consuming, and expensive operation. The computational approach in drug discovery allows researchers to prioritize the most promising compounds for further testing, which would greatly reduce the required resources, leading to an increment of the overall efficiency in the drug discovery pipelines. Structure-based drug discovery is a common approach that requires the structural information of the target protein in a three-dimensional format.

Characterization of dovitinib-human serum albumin association potential through optical spectroscopic and in silico approaches.

The multitargeted receptor tyrosine kinase inhibitor, dovitinib (DTB) is reported to have a broad variety of pharmacological properties, which can be potentially useful in the treatment of various cancer entities. Association of DTB with the carrier protein, human serum albumin (HSA) was explored via experimental and in silico techniques. The reduction results of HSA fluorescence along with the hyperchromic effect in HSA's absorption signal observed with added DTB affirmed the DTB-HSA complex formation.

Investigation of the interaction between bromocriptine and human serum albumin with spectroscopic techniques and computational approaches.

Fluorescence and absorption spectroscopy coupled with molecular docking techniques were chosen to reveal the molecular relationship between bromocriptine (BRC), a dopamine agonist, and human serum albumin (HSA), the major carrier protein in the bloodstream. The gradual decrease of Stern-Volmer constant (K) with increasing temperatures noted that BRC induced quenching in HSA fluorescence occurred a static quenching mechanism, thus indicating the formation of complexes between BRC and HSA. The changes observed in the UV-vis absorption spectra of HSA as a result of BRC addition and the fact that the biomolecular quenching rate constants (K) calculated for the BRC-HSA interaction are significantly larger than the highest value of the dynamic quenching rate constant also support this conclusion.

Probing the articaine-human serum albumin interaction and influences of paracetamol and caffeine on the interaction by spectroscopy, voltammetry, and bioinformatics.

Interaction between a local anesthetic drug, articaine (ART) and human serum albumin (HSA) was investigated in the absence and presence of paracetamol (PAR) and caffeine (CAF) using spectroscopic, voltammetric, and computational techniques for the first time. The results demonstrated that increasing concentrations of ART in HSA solution led to a decrease in HSA fluorescence signal, indicating the ART-HSA complex formation via the static quenching mechanism. The binding strength of the complex was moderate (binding constant, K = 5.

Unveiling the molecular interaction of hepatitis B virus inhibitor, entecavir with human serum albumin through computational, microscopic and spectroscopic approaches.

Molecular docking, molecular dynamics (MD) simulation, atomic force microscopy (AFM) and multi-spectroscopic techniques were selected to unveil the molecular association between the hepatitis B virus (HBV) inhibitor, entecavir (ETR), and the major blood plasma transporter, human serum albumin (HSA). The entire docking and simulation analyses recognized ETR binding to subdomain IIA (Site I) of HSA through hydrogen bonds, hydrophobic and van der Waals forces while maintaining the complex's stability throughout the 100 ns. A gradual lessening in the Stern-Volmer quenching constant () with rising temperatures registered ETR-induced quenching of HBV fluorescence as static quenching, thus advising complexation between ETR and HSA.

Deciphering the binding mode and structural perturbations in floxuridine-human serum albumin complexation with spectroscopic, microscopic, and computational techniques.

The binding mode of antineoplastic antimetabolite, floxuridine (FUDR), with human serum albumin (HSA), the leading carrier in blood circulation, was ascertained using multi-spectroscopic, microscopic, and computational techniques. A static fluorescence quenching was established due to decreased K values with rising temperatures, suggesting FUDR-HSA complexation. UV-vis absorption spectral results also supported this conclusion.

Clinical features and mutational analysis of X-linked agammaglobulinemia patients in Malaysia.

Background: Bruton's tyrosine kinase (BTK) is a cytoplasmic protein involved in the B cell development. X-linked agammaglobulinemia (XLA) is caused by mutation in the gene, which results in very low or absent B cells. Affected males have markedly reduced immunoglobulin levels, which render them susceptible to recurrent and severe bacterial infections.

In vitro interactions of two pesticides, propazine and quinoxyfen with bovine serum albumin: Spectrofluorometric and molecular docking investigations.

Binding mechanisms of two selected pesticides, propazine (PRO) and quinoxyfen (QUI) with bovine serum albumin (BSA) was examined using fluorescence, absorption and molecular docking methods. Intrinsic fluorescence of BSA was quenched in the presence of both PRO and QUI. The quenching was ascertained to be conversely linked to temperature, which suggested the contribution of static quenching process in the PRO-BSA and QUI-BSA complex formations.

Characterization of Climbazole-Bovine serum albumin interaction by experimental and in silico approaches.

Interactive association of an antifungal drug, climbazole (CBZ) with the carrier protein in bovine circulation, bovine serum albumin (BSA) was explored by fluorescence and absorption spectroscopy along with in silico techniques. The fluorescence and absorption spectral alterations of the protein upon addition of CBZ affirmed the complex foration between CBZ and BSA. The inverse temperature dependence behaviour of the K values as well as the hyperchromic result of the protein's absorption signals characterized CBZ-triggered quenching of BSA fluorescence as the static quenching.

A Novel De Novo Missense Mutation Associated to Ectodermal Dysplasia with Dysgammaglobulinemia.

Background: Inborn errors of immunity (IEIs) are comprised of heterogeneous groups of genetic disorders affecting immune function. In this report, a 17-month-old Malay patient suspected of having Hyper IgM syndrome, a type of IEIs, was described. However, the diagnosis of Hyper IgM syndrome was excluded by the normal functional studies and the mild features of ectodermal dysplasia observed from a further clinical phenotype inspection.

Visual inspection reveals a novel pathogenic mutation in missed by the variant caller in whole‑exome sequencing.

Autosomal dominant polycystic kidney disease (ADPKD) is the most common type of inherited cystic kidney disease. The feasibility of whole‑exome sequencing (WES) to obtain molecular diagnosis of ADPKD is still in question as previous studies showed conflicting results. Utilizing WES on a patient with ADPKD, standard bioinformatics pipeline demonstrated no pathogenic variant in the genes of interest.

Spectrofluorometric and computational approaches for the interaction studies of aclonifen and bifenox with human serum albumin.

Interaction of two broadly used herbicides, aclonifen (ACF) and bifenox (BIF) with the major transporter in human circulation, human serum albumin (HSA) were examined using fluorescence and absorption spectral measurements combined with in silico analyses. Assessment of the fluorescence and absorption spectral results affirmed the complexation between ACF/BIF and HSA. Increase in the K value with temperature characterized the ACF/BIF-induced quenching of the protein fluorescence as dynamic quenching.

Potential Acetylcholinesterase Inhibitor Acting on the Pesticide Resistant and Susceptible Cotton Pests.

Gossypium spp., produces economically important cotton fiber, and its yield is highly affected due to pest attacks. Insecticidal target site mutation is one of the reasons behind insecticide resistance to a wide range of pesticides.

Leaf Juice for Dengue: A Scoping Review.

The potential therapeutic effect of leaf juice has attracted wide interest from the public and scientists in relieving dengue related manifestations. Currently, there is a lack of evaluated evidence on its juice form. Therefore, this scoping review aims to critically appraise the available scientific evidence related to the efficacy of leaf juice in dengue.

Revealing Chronic Granulomatous Disease in a Patient With Williams-Beuren Syndrome Using Whole Exome Sequencing.

Blended phenotypes exhibited by a patient may present a challenge to the establishment of diagnosis. In this study, we report a seven-year-old Murut girl with unusual features of Williams-Beuren syndrome (WBS), including recurrent infections and skin abscesses. Considering the possibility of a second genetic disorder, a mutation screening for genes associated with inborn errors of immunity (IEI) was conducted using whole exome sequencing (WES).

A single-center pilot study in Malaysia on the clinical utility of whole-exome sequencing for inborn errors of immunity.

Primary immunodeficiency diseases refer to inborn errors of immunity (IEI) that affect the normal development and function of the immune system. The phenotypical and genetic heterogeneity of IEI have made their diagnosis challenging. Hence, whole-exome sequencing (WES) was employed in this pilot study to identify the genetic etiology of 30 pediatric patients clinically diagnosed with IEI.

Atypical Presentation of Severe Fungal Necrotizing Fasciitis in a Patient with X-Linked Agammaglobulinemia.

X-linked agammaglobulinemia is a rare primary immunodeficiency due to a BTK mutation. The patients are characteristically deficient in peripheral B cells and serum immunoglobulins. While they are susceptible to infections caused by bacteria, enteroviruses, and parasites, fungal infections are uncommon in XLA patients.

Ensemble-based high-throughput virtual screening of natural ligands using the Super Natural-II database against cell-wall protein dTDP-4-dehydrorhamnose reductase (RmlD) in .

The disease Tuberculosis (TB) is caused by a bacterium called (). The bacterial cell-wall consists of peptidoglycan layer maintains the cellular integrity and cell viability. The main problem resides in the cell cycle of in its quiescent form which is not targeted by any drugs hence there is an immediate need for new antibiotics to target the cell wall.

Whole exome sequencing identifies compound heterozygous variants of gene in monozygotic twin patients with common variable immunodeficiency.

Objectives: A pair of female Malay monozygotic twins who presented with recurrent upper respiratory tract infections, hepatosplenomegaly, bronchiectasis and bicytopenia were recruited in this study. Both patients were suspected with primary immunodeficiency diseases. However, the definite diagnosis was not clear due to complex disease phenotypes.