Quantitative study on a simple electrochemical dsDNA-pregabalin biosensor; multi-spectroscopic, molecular docking and modelling studies.

Pregabalin (PGB) is a γ-aminobutyric acid (GABA) alkylated analog prescribed to treat neuropathic pain, fibromyalgia, and postherpetic neuralgia. Using analytical, spectroscopic methods and molecular docking and molecular dynamics (MD) simulations, a detailed experimental and theoretical investigation was conducted into the binding process and interactions between PGB and double-stranded fish sperm deoxyribonucleic acid (dsDNA). It was evident from the collected experimental results that PGB binds with ds-DNA.

Development and Fabrication of a Molecularly Imprinted Polymer-Based Electroanalytical Sensor for the Determination of Acyclovir.

Acyclovir (ACV), a synthetic nucleoside derivative of purine, is one of the most potent antiviral medications recommended in the specific management of varicella-zoster and herpes simplex viruses. The molecularly imprinted polymer (MIP) was utilized to create an effective and specific electrochemical sensor using a straightforward photopolymerization process to determine ACV. The polymeric thin coating was developed using the template molecule ACV, a functional monomer acrylamide, a basic monomer 2-hydroxyethyl methacrylate, a cross-linker ethylene glycol dimethacrylate, and a photoinitiator 2-hydroxy-2-methyl propiophenone on the exterior of the glassy carbon electrode (GCE).

Quantification of mirtazapine in tablets via DNA binding mechanism; development of a new HPLC method.

Atypical antidepressant mirtazapine (MIR) is mostly prescribed for the management of major depressive disorder. The identification of MIR in pharmaceutical dosage forms was made possible by developing a novel, quick, sensitive high-performance liquid chromatography (HPLC) approach that was verified in accordance with ICH recommendations. In the first part of this study, HPLC investigations were optimized with regard to variables including pH, working column, mobile phase, temperature, and flow rate.

Controlled synthesis and computational analysis of gold nanostars for the treatment of .

() is linked to the widespread fusarium wilt in plants affecting the quality and yield of food crops. Management of fusarium wilt by synthetic fertilizers poses safety concerns. Safer-by-design nanomaterials synthesized with a greener approach can meet the needs of commercial antifungal drug resistance.

Probing some recent natural compounds from , and as heat shock protein 90 inhibitors.

Heat shock protein 90 (HSP90) is one of the most attractive targets for research on cancer treatment, and nowadays, many studies carried out for the development of effective HSP90 inhibitors. In the current study, recently published ten natural compounds have been investigated using computer aided drug design (CADD) approach. The study consists of three parts; (1) density functional theory (DFT) calculations including geometry optimizations, vibrational analyses, and molecular electrostatic potential (MEP) map calculations, (2) molecular docking and molecular dynamics (MD) simulations, and (3) binding energy calculations.

DFT, molecular docking and molecular dynamics simulation studies on some recent natural products revealing their EGFR tyrosine kinase inhibition potential.

Phytochemicals are important chemical compounds in pharmaceutical chemistry. These natural compounds have interesting biological activities, including anticancer, as well as many other functions. EGFR (epidermal growth factor receptor) tyrosine kinase inhibition is emerging as one of the accepted methods in the treatment of cancer.

Identification of a 3-(5-methyl-2-thiazolylamino)phthalide as a new minor groove agent.

A new 3-(5-methyl-2-thiazolylamino)phthalide molecule, 3-((5-methylthiazol-2-yl)amino)isobenzofuran-1(3)-one, was synthesized and characterized experimentally by FT-IR, NMR, UV-Vis, and single-crystal X-ray analysis and theoretically by quantum chemical calculations. The single-crystal X-ray studies revealed that the compound crystallizes in the monoclinic space group P-2 with unit-cell parameters  = 8.0550(6) Å,  = 6.

investigation of some recent natural compounds for their potential use against SARS-CoV-2: a DFT, molecular docking and molecular dynamics study.

Since its first appearance in December 2019, SARS-CoV-2 has infected many people all over the world, causing serious health problems in many people and causing many deaths, but no specific drug has been developed yet. SARS-CoV-2 main protease (SARS-CoV-2 M) has an important role in viral replication and transcription, so inhibition of this enzyme is proposed to be an attractive route for the treatment of COVID-19. Natural compounds have been used in the treatment of many diseases throughout the history.

DFT, molecular docking and molecular dynamics simulation studies on some newly introduced natural products for their potential use against SARS-CoV-2.

Throughout the history, natural products always give new paths to develop new drugs. As with many other diseases, natural compounds can be helpful in the treatment of COVID-19. SARS-CoV-2 main protease enzyme has an important role in viral replication and transcription.

Mechanism of Interactions of dsDNA Binding with Apigenin and Its Sulfamate Derivatives Using Multispectroscopic, Voltammetric, and Molecular Docking Studies.

DNA binding investigations are critical for designing better pharmaceutical compounds since the binding of a compound to dsDNA in the minor groove is critical in drug discovery. Although only one in vitro study on the DNA binding mode of apigenin (APG) has been conducted, there have been no electrochemical and theoretical studies reported. We hereby report the mechanism of binding interaction of APG and a new class of sulfonamide-modified flavonoids, apigenin disulfonamide (ADSAM) and apigenin trisulfonamide (ATSAM), with deoxyribonucleic acid (DNA).

Resting energy expenditure in normal-weight and overweight/obese subjects was similar despite elevated sympathovagal balance.

Objective: Alterations in the autonomic nervous system (ANS) may cause impairment in the metabolic processes that can lead to weight gain. The purpose of this study was to determine the difference between the resting energy expenditure (REE) and the resting ANS activity in overweight/obese and normal-weight healthy subjects.

Method: Group 1 consisted of 18 subjects with BMI > 25 kg/m², and 20 subjects with BMI ranging from 20 to 25 kg/m² formed group 2.

A new upper extremity sparing non-weight bearing orthosis.

Objectives: Axillary and forearm crutches are commonly utilized in the treatment of foot and ankle injuries. In order to decrease the energy expenditure during mobilization, to prevent upper extremity complications, and to let the upper extremity free for other usages, we designed a new orthosis. The study is conducted to compare walking energy parameters of this newly designed orthosis with the axillary and forearm crutches.

Determination of preferred walking speed on treadmill may lead to high oxygen cost on treadmill walking.

The energy consumption of walking relates to the intensity of physical effort and can be affected by the alterations in walking speed. Therefore, walking speed can be accepted as a crucial, determinant of energy consumption measurement for a walking test. We aimed to investigate the differences in preferred walking speed (PWS) determined both on overground and on a treadmill and, to measure walking energy expenditure and spatio-temporal parameters of gait on a treadmill at both, speeds.

2-(1H-Benzimidazol-1-yl)-1-(2-fur-yl)ethanone O-ethyl-oxime.

In the mol-ecule of the title compound, C(15)H(15)N(3)O(2), the planar benzimidazole ring system [maximum deviation = 0.023 (2) Å] is oriented at a dihedral angle of 74.21 (5)° with respect to the furan ring.

2-(1H-Benzimidazol-1-yl)-1-(2-fur-yl)ethanone O-isopropyl-oxime.

In the mol-ecule of the title compound, C(16)H(17)N(3)O(2), the planar benzimidazole ring system [maximum deviation = 0.015 (2) Å] is oriented at a dihedral angle of 72.17 (4)° with respect to the furan ring.

2-(1H-Benzimidazol-1-yl)-1-(2-furyl)ethanone O-propyloxime.

In the mol-ecule of the title compound, C(16)H(17)N(3)O(2), the planar benzimidazole ring system [maximum deviation = 0.013 (1) Å] is oriented at a dihedral angle of 75.32 (4)° with respect to the furan ring.

1-{2-Phenyl-2-[4-(trifluoro-meth-yl)-benzyl-oxy]eth-yl}-1H-benzimidazole.

The asymmetric unit of the crystal structure of the title compound, C(23)H(19)F(3)N(2)O, contains two independent mol-ecules. In the two mol-ecules the planar benzimidazole ring systems are oriented with respect to the phen-yl/trifluoro-methyl-benzene rings at dihedral angles of 9.62 (6)/78.

1-[2-(3,4-Dichloro-benz-yloxy)-2-phenyl-ethyl]-1H-benzimidazole.

In the mol-ecule of the title compound, C(22)H(18)Cl(2)N(2)O, the planar benzimidazole ring system is oriented with respect to the phenyl and dichloro-benzene rings at dihedral angles of 12.73 (3) and 36.57 (4)°, respectively.

1-[2-(4-Fluoro-benz-yloxy)-2-phenyl-ethyl]-1H-benzimidazole.

The asymmetric unit of the title compound, C(22)H(19)FN(2)O, contains two independent mol-ecules. The planar benzimidazole ring systems are oriented with respect to the phen-yl/fluoro-benzene rings at dihedral angles of 31.10 (4)/45.

1-[2-(2,6-Dichloro-benz-yloxy)-2-(2-fur-yl)eth-yl]-1H-benzimidazole.

In the mol-ecule of the title compound, C(20)H(16)Cl(2)N(2)O(2), the planar benzimidazole ring system is oriented with respect to the furan and dichloro-benzene rings at dihedral angles of 53.39 (6) and 31.04 (5)°, respectively.

2-(1H-Benzimidazol-1-yl)-1-phenyl-ethanone.

In the mol-ecule of the title compound, C(15)H(12)N(2)O, the planar benzimidazole system is oriented at a dihedral angle of 80.43 (5)° with respect to the phenyl ring. In the crystal structure, non-classical inter-molecular C-H⋯N and C-H⋯O hydrogen bonds link the mol-ecules into layers parallel to the ab plane.

Synthesis and antimicrobial activity of some novel phenyl and benzimidazole substituted benzyl ethers.

In this study, a series of novel phenyl- and benzimidazole-substituted benzyl ethers were synthesized and evaluated for antibacterial and antifungal activities against Staphylococcus aureus, Methicillin-resistant S. aureus (MRSA), Escherichia coli, Candida albicans, and Candida krusei. Compound 6g exhibited the most potent antibacterial activity with lowest MIC values of 3.