Molecular dynamics study on the effect of the N1 neuraminidase double mutant G147R/H274Y on oseltamivir sensitivity.

Inhibition of neuraminidase is the most prominent target in influenza medication using oseltamivir as an inhibitor. However, the emerging resistance of neuraminidase toward oseltamivir due to mutation reduces the efficacy of oseltamivir. The generally reported mutation is a single mutation at H274Y, which declines the sensitivity of oseltamivir by almost 900 folds compared to the wild-type variant.

Biomass as an alternative feedstock to oleochemicals.

The huge demands for petrochemicals have led to a rapid increase in the production of these fossil-based derivatives. Biomass represents a promising feedstock for addressing the challenges related to petrochemicals in terms of the necessity to apply renewable sources and the need to decrease carbon emissions. Among the natural biomass products, most studies have attempted to upgrade natural oils owing to their promising advantages of worldwide availability, low-cost processing, and built-in functionality.

Fabrication and biocompatibility evaluation of hydroxyapatite-polycaprolactone-gelatin composite nanofibers as a bone scaffold.

One approach to addressing bone defects involves the field of bone tissue engineering, with scaffolds playing an important role. The properties of the scaffold must be similar to those of natural bone, including pore size, porosity, interconnectivity, mechanical attributes, degradation rate, non-toxicity, non-immunogenicity, and biocompatibility. The primary goals of this study are as follows: first, to evaluate hydroxyapatite (HA)/polycaprolactone (PCL)/gelatin nanofiber scaffolds based on functional groups, fibre diameter, porosity, and degradation rate; second, to investigate the interaction between HA/PCL/gelatin scaffolds and osteoblast cells (specifically, the ATCC 7F2 cell line) using assays, including cell viability and adhesion levels.

The enhanced properties and bioactivity of poly-ε-caprolactone/poly lactic--glycolic acid doped with carbonate hydroxyapatite-egg white.

Synthetic polymers, such as PCL and PLGA, are among the main material choices in tissue engineering because of their stable structures and strong mechanical properties. In this study, we designed polycaprolactone (PCL)/polylactic--glycolate acid (PLGA) nanofibers doped with carbonate hydroxyapatite (CHA) and egg white (EW) with enhanced properties. The addition of CHA and EW significantly influenced the properties and morphology of PCL/PLGA nanofibers; whereby the CHA substitution (PCL/PLGA/CHA) greatly increased the mechanical properties related to the Young's modulus and EW doping (PCL/PLGA/CHA/EW) increased the elongation at break.

Synthesis of mesoporous zeolite Y using extract as natural organic surfactant for deoxygenation of oil to biofuel.

Saponin is a plant-derived chemical with an amphiphilic glycoconjugate structure extracted from sapindaceae plants like . This study investigated saponin extract of as a natural template for formation of mesoporous zeolite Y. Surface area and mesoporosity of zeolite Y were improved with optimization of extract (SRE) concentration (Y-Ln; = 2, 5, 10 or 15 mL), reaching 216.

Electrochemical reduction of carbon dioxide to acetic acid on a Cu-Au modified boron-doped diamond electrode with a flow-cell system.

Boron-doped diamond (BDD) was modified with copper and gold particles by using an electrodeposition technique to improve its catalytic effect on CO reduction in a flow system. The system was optimized based on the production of formic acid by the electroreduction process. At the optimum applied potential of -1.

Structure-based approach: molecular insight of pyranocumarins against α-glucosidase through computational studies.

α-glucosidase is an enzyme that catalyzes the release of α-glucose molecules through hydrolysis reactions. Regulation of this enzyme can increase sugar levels in type-2 diabetes mellitus (DM) patients. Pyranocoumarin derivatives have been identified as α-glucosidase inhibitors.

Selectively mixed matrix hemodialysis membrane for adequate clearance of -cresol by the incorporation of imprinted zeolite.

The adequacy in uremic toxin removal upon hemodialysis treatment is essential in patients with kidney failure diseases as poor removal leads to heart failure, hypertension, and stroke. The combination of adsorption and diffusion processes has become very advantageous for hemodialysis membranes. By this mechanism, water-soluble uremic toxins (WSUTs) and protein-bounded uremic toxins (PBUTs) could be removed at one time.

Synthesis and characterization of silica gel from Lapindo volcanic mud with ethanol as a cosolvent for desiccant applications.

Lapindo mud (LM) is a volcanic mud from a natural disaster that occurred 16 years ago in Sidoarjo District, East Java, Indonesia. The high amount of silica in the local materials of LM has been extracted for silica gel synthesis hydrometallurgy methods, followed by sol-gel methods. The presence of ethanol in the synthesis process generated a unique textural property at different ratios between ethanol and sodium silicate (e/ss).

Naproxen release from carbon dot coated magnetite nanohybrid as versatile theranostics for HeLa cancer cells.

Nanohybrid magnetite carbon dots (FeO@CDs) were successfully synthesized to improve their applicability in multi-response bioimaging. The nanohybrid was prepared pyrolysis and further loaded with naproxen (NAP) to promote drug delivery features. The characterization of the synthesized FeO@CDs demonstrated the existence of FeO crystals by matching with JCPDS 75-0033 and its narrow size distribution at 11.

3,4,3'-Tri--methylellagic acid as an anticancer agent: and studies.

We report a natural product compound isolated from known as 3,4,3'-tri--methylellagic acid (T-EA) as a candidate drug for cancer treatment. The characterization of the isolated T-EA compound was carried out using various spectroscopic methods. The evaluation showcased the inhibition activity of T-EA towards the T47D and HeLa cell lines with EC values of 55.

Anticancer potential of β-sitosterol and oleanolic acid as through inhibition of human estrogenic 17beta-hydroxysteroid dehydrogenase type-1 based on an approach.

The human estrogenic enzyme 17beta-hydroxysteroid dehydrogenase type-1 (HSD17B1) provides biosynthesis regulation of active estrogen in stimulating the development of breast cancer through cell proliferation. The β-sitosterol is classified as a steroid compound and is actually a type of triterpenoid compound that has a similar structure to a steroid. This similarity provides a great opportunity for the inhibitor candidate to bind to the HDS17B1 enzyme because of the template similarity on the active site.

Naproxen release aspect from boron-doped carbon nanodots as a bifunctional agent in cancer therapy.

In this present study, boron-carbon nanodots were synthesized by the hydrothermal method. Boron-carbon nanodots were prepared by varying the concentration ratios of boronic acid and citric acid: 1 : 25, 2 : 1, and 25 : 1, respectively. The precursors were then poured into a Teflon autoclave and heated at 240° for 4 h.

The dolabellane diterpenes as potential inhibitors of the SARS-CoV-2 main protease: molecular insight of the inhibitory mechanism through computational studies.

An investigation has been carried out on natural products from dolabellane derivatives to understand their potential in inhibiting the SARS-CoV-2 main protease (3CL) using an approach. Inhibition of the 3CL enzyme is a promising target in stopping the replication of the SARS-CoV-2 virus through inhibition of the subsite binding pocket. The redocking process aims to determine the 3CL active sites.

Formation and physical properties of the self-assembled BFO-CFO vertically aligned nanocomposite on a CFO-buffered two-dimensional flexible mica substrate.

Engineering the interfaces between materials of different structures and bonding nature in a well-controlled fashion has been playing a key role in developing new devices with unprecedented functionalities. In particular, direct growth of nanostructures on van der Waals substrates not only is essential for fully exploiting the potential of a wide variety of self-assembled nano-sized heterostructures but also can expand the horizons for electronic and photonic applications that involve nanostructures of specific composition and geometry. In the present work, we demonstrate the epitaxial growth of a self-assembled vertically aligned nanocomposite of magnetoelectric oxides on a flexible substrate van der Waals epitaxy, which evidently adds an additional dimension of flexibility to similar thin-film heteroepitaxy architectures that have been mostly realized on rigid lattice-matched substrates.

Exploration of stilbenoid trimers as potential inhibitors of sirtuin1 enzyme using a molecular docking and molecular dynamics simulation approach.

A combination of molecular docking and molecular dynamics simulation (250 ns) has been carried out to study the interaction of stilbenoid trimer compounds with the SIRT1 enzyme as the target protein. SIRT1 expression regulates cellular stress responses that lead to the development of cancer. Redocking showed a good native ligand pose with an RMSD value of 1.

Naproxen release behaviour from graphene oxide/cellulose acetate composite nanofibers.

The present study investigated the effect of graphene oxide in cellulose acetate-based composite nanofibers on the transdermal delivery of naproxen. The composite nanofibers were successfully produced the electrospinning process by directly mixing cellulose acetate, graphene oxide, and naproxen solution with varied compositions. The formation of the nanofibers was confirmed by electron microscopy and other characterization techniques to prove the existence of graphene oxide and naproxen itself.

Comparison of the effects of synthesis methods of B, N, S, and P-doped carbon dots with high photoluminescence properties on HeLa tumor cells.

Although heteroatom doping is widely used to promote the optical properties of carbon dots for biological applications, the synthesis process still has problems such as multi-step process, complicating the setting of instrument along with uncontrolled products. In the present study, some elements such as boron, nitrogen, sulfur, and phosphor were intentionally doped into citric acid-based carbon dots by furnace- and microwave-assisted direct and simple carbonization processes. The process produced nanoparticles with an average diameter of 5-9 nm with heteroatoms (B, N, S, and P) placed on the core and surface of carbon dots.

approach: biological prediction of nordentatin derivatives as anticancer agent inhibitors in the cAMP pathway.

A combination of computational techniques has been carried out to predict the binding of nordentatin derivatives based on pyranocoumarin semi-synthesis with the target protein from the expression of the PDE4B gene. The inhibition of the cAMP pathway is the main target of anti-cancer drugs, which is responsible for uncontrolled cell division in cancer. Modeling was done using a combination of semi-empirical methods and the density functional theory (PM3-DFT/6-31G*/B3LYP) to obtain the optimal structure of a small ligand that could be modeled.