Formulation and evaluation of a smart drug delivery system of 5-fluorouracil for pH-sensitive chemotherapy.

The conventional chemotherapeutic drugs have many side effects due to their non-selective tissue distribution, reduced drug concentration of the drug at the tumor site, and the drug resistance. To overcome these problems the chemotherapeutic agent should selectively accumulate the tumor site and stays there for a prolonged period of time releasing the payloads in a controlled manner. This can be achieved by the administration of a smart drug delivery system (SDDS) loaded with the active drug molecules.

Antioxidant activity of erlotinib and gefitinib: theoretical and experimental insights.

Erlotinib and gefitinib are quinazoline derivatives with antineoplastic properties. Usually, intake of antineoplastic agents results in much a greater degree of oxidative stress, i.e.

Theoretical insights into the radical scavenging activity of glipizide: DFT and molecular docking studies.

Glipizide is an -sulfonylurea compound used in the treatment of hyperglycemia in patients with type 2 diabetes mellitus. In the present study, DFT-based computational methods and molecular docking studies have been performed to systematically evaluate the radical scavenger behavior of the title molecule. Structural characteristics such as molecular descriptors, frontier molecular orbitals, molecular potential mapping, and Mulliken charge population have been investigated.

Glassy Dynamics and Translational-Rotational Coupling of an Ionically Conducting Pharmaceutical Salt-Sodium Ibuprofen.

In this work, we study the structural dipolar relaxation and ionic conductivity relaxation in an ionized derived from a nonionized glass former. The latter is the salt form of a well-studied active pharmaceutical ingredient, sodium ibuprofen, and the former is ibuprofen. Quantum mechanical calculations were employed to study the variation in its molecular electrostatic potentials, and its spatial extent on its salt formation with Na ions.

The Interplay between Charge Transport and CO Capturing Mechanism in [EMIM][SCN] Ionic Liquid: A Broadband Dielectric Study.

The hoisted increment in the CO emission in the atmosphere is a noteworthy environmental problem. Gas-liquid absorption is a well-known strategy that can be used to control CO emissions from an increased rate of fossil fuel industrializations. In this work, a combination of broadband dielectric spectroscopy, Fourier infrared (FTIR) spectroscopy, and quantum chemical calculations were used to study the absorption, desorption and kinetic mechanism of a room temperature imidazolium ionic liquid (IL) with cyanide anion, 1-ethyl-3-methylimidazolium thiocyanate ([EMIM][SCN]) on CO exposure.

DFT studies on global parameters, antioxidant mechanism and molecular docking of amlodipine besylate.

Amlodipine besylate (AMB) is a synthetic dihydropyridine calcium channel blocker with antihypertensive and anti-anginal effects. Quantum computational investigations on AMB were done using DFT/B3LYP/6-311++G (d, p) level of theory, to study the molecular structural properties, nonlinear properties and antioxidant properties of AMB. The electrophilic and nucleophilic sites along with complete NBO analysis helps to locate the intermolecular electronic interactions and their stabilization energies.

Polyaniline modified lignocellulosic fibers from sago seed shell powder for electrochemical devices.

We report the development of a novel electrode material from agrarian waste, sago () seed shell powder (SSP). Lignocellulosic fibers obtained from sago seed shell powder were modified with polyaniline (PANI) by an oxidative polymerization technique. Morphological changes, thermal stability and crystallinity of modified SSP were investigated using FTIR, XRD, SEM, TGA and DSC techniques.

Molecular dynamics and the translational-rotational coupling of an ionically conducting glass-former: amlodipine besylate.

We studied the conductivity relaxation originating from a glass-former composed of cations and anions, and the relation to the structural α-relaxation at temperatures above and below the glass transition temperature. The material chosen was amorphous amlodipine besylate (AMB), which is also a pharmaceutical with a complex chemical structure. Measurements were made using differential scanning calorimetry (DSC), broadband dielectric spectroscopy (BDS) and X-ray diffraction, and the characterization was assisted using density functional theory (DFT).

Molecular dynamics, physical and thermal stability of neat amorphous amlodipine besylate and in binary mixture.

In this paper, a stable amorphous solid dispersion of an antihypertensive drug, amlodipine besylate (AMB) was prepared by entrapping it in a polymer matrix, polyvinyl pyrrollidone, in different weight ratios (AMB/PVP 05:95, 10:90, 20:80, 30:70). The glass forming ability of all binary dispersions were studied by means of differential scanning calorimetry and found good correlation between experimental T and Fox Flory's prediction. By considering the daily dosage limit of 5 mg, a weight ratio of 05:95 was further considered for the study.

Experimental and density functional theory studies on benzalkonium ibuprofenate, a double active pharmaceutical ingredient.

Molecular aspects of a double active pharmaceutical ingredient in ionic liquid form, benzalkonium ibuprofenate (BaIb), were studied using density functional theory (DFT/B3LYP/6-31+G (d, p)). A detailed discussion on optimized geometry, energy, heat and the enthalpy of BaIb was carried out. The computed vibrational results agree well with the experimental results.