miR-873-5p Suppression Reinvigorates Aging Mesenchymal Stem Cells and Improves Cardiac Repair after Myocardial Infarction.

Aging poses obstacles to the functionality of human mesenchymal stem cells (MSCs), resulting in a notable decline in their valuable contribution to myocardial infarction (MI). MicroRNAs (miRNAs) play a pivotal role in governing MSC aging; nonetheless, the specific mechanisms remain puzzling. This research delved into the value of miR-873-5p in the management of MSC aging and investigated whether the restraint of miR-873-5p could regenerate aged MSCs (AMSCs), thereby enhancing their healing success for MI. In this study, MSCs were isolated from both young donors (referred to as YMSCs) and aged donors (referred to as AMSCs). The senescence status of these MSCs was evaluated through the application of age-related ß-galactosidase (SA-ß-gal) staining. Following this assessment, the MSCs, including those treated with anti-miR-873-5p-AMSCs, were then transplanted into the hearts of Sprague-Dawley rats experiencing acute myocardial infarction. Increasing miR-873-5p levels in YMSCs resulted in elevated cellular aging, whereas reducing miR-873-5p expression decreased aging in AMSCs. Mechanistically, miR-873-5p inhibited autophagy in MSCs through the AMPK signaling pathway, leading to cellular aging by suppressing the Cab39 expression. Partial alleviation of these effects was achieved by the administration of the autophagy inhibitor 3-methyladenine. Grafting of anti-miR-873-5p-AMSCs, by enhancing angiogenesis and bolstering cell survival, led to an improvement in cardiac function in the rat model, unlike the transplantation of AMSCs. miR-873-5p which serves as a pivotal element in mediating MSC aging through its regulation of the Cab39/AMPK signaling pathway. It represents an innovative target for revitalizing AMSCs and enhancing their heart-protective abilities.

Triazine-based covalent-organic framework embedded with cuprous oxide as the bioplatform for photoelectrochemical aptasensing Escherichia coli.

A superior photoelectrochemical (PEC) aptasensor was manufactured for the detection of Escherichia coli (E. coli) based on a hybrid of triazine-based covalent-organic framework (COF) and cuprous oxide (Cu2O). The COF synthesized using 1,3,5-tris(4-aminophenyl)-benzene (TAPB) and 1,3,5-triformylphloroglucinol (Tp) as building blocks acted as a scaffold for encapsulated Cu2O nanoparticles (denoted as Cu2O@TAPB-Tp-COF), which then was employed as the bioplatform for anchoring E. coli-targeted aptamer. Cu2O@Cu@TAPB-Tp-COF demonstrated enhanced separation of the photogenerated carriers and photoabsorption ability and boosted photoelectric conversion efficiency. The developed Cu2O@TAPB-Tp-COF-based PEC aptasensor exhibited a lower detection limit of 2.5 CFU mL-1 toward E. coli within a wider range of 10 CFU mL-1 to 1 × 104 CFU mL-1 than most of reported aptasensors for determining foodborne bacteria, together with high selectivity, good stability, and superior ability and reproducibility. The recoveries of E. coli spiked into milk and bread samples ranged within 95.3-103.6% and 96.6-102.8%, accompanying with low RSDs of 1.37-4.48% and 1.74-3.66%, respectively. The present study shows a promising alternative for the sensitive detection of foodborne bacteria from complex foodstuffs and pathogenic bacteria-polluted environment.

DFT investigation of atazanavir as potential inhibitor for 2019-nCoV coronavirus M protease.

Atazanavir (ATZ) is an antiviral drug synthesized.ATZ is being investigated for potential application against the Coronavirus 2019-nCoV. To find candidate drugs for 2019-nCoV, we have carried out a computational study to screen for effective available drug ATZ which may work as an inhibitor for the Mpro of 2019-nCoV. In the present work, the first time the molecular structure of ATZ molecule has been studied using Density Functional Theory (CAMB3LYP/6-31G*) in solvent water. The electronic properties, atomic charges, MEP, NBO analysis, and excitation energies of ATZ have also been studied. The interaction of ATZ compound with the Coronavirus was performed by molecular docking studies.

Triazavirin - Potential Inhibitor for 2019-nCoV Coronavirus M Protease: A DFT Study.

BACKGROUND: Triazavirin (2-methylsulfanyl-6-nitro[1,2,4]triazolo[5,1-c][1,2,4] triazin-7(4H)-one, TZV) is an antiviral drug synthesized. TZV is being investigated for potential application against the Coronavirus 2019-nCoV. AIMS AND OBJECTIVES: In order to find candidate drugs for 2019-nCoV, we have carried out a computational study to screen for effective available drug Triazavirin (C5H4N6O3S) which may work as inhibitor for the Mpro of 2019-nCoV. METHODS: In the present work, first time the molecular structure of title molecule has been investigated using Density Functional Theory (DFT/B3LYP/MidiX) in gas phase. RESULTS: The molecular HOMO-LUMO, excitation energies and oscillator strengths of investigated compound have also been calculated and presented. The interaction of TZV compound with the Coronavirus was performed by molecular docking studies. CONCLUSION: Therefore, TZV can be used for potential application against the Coronavirus 2019-nCoV.

Molecular Investigations of the Newly Synthesized Azomethines as Antioxidants: Theoretical and Experimental Studies.

BACKGROUND: In this study, the antioxidant property of new synthesized azomethins has been investigated as theoretical and experimental. METHODS AND RESULTS: Density functional theory (DFT) was employed to investigate the Bond Dissociation Enthalpy (BDE), Mulliken Charges, NBO analysis, Ionization Potential (IP), Electron Affinities (EA), HOMO and LUMO energies, Hardness (η), Softness (S), Electronegativity (µ), Electrophilic Index (ω), Electron Donating Power (ω-), Electron Accepting Power (ω+) and Energy Gap (Eg) in order to deduce scavenging action of the two new synthesized azomethines (FD-1 and FD-2). Spin density calculations and NBO analysis were also carried out to understand the antioxidant activity mechanism. Comparison of BDE of FD-1 and FD-2 indicate the weal antioxidant potential of these structures. CONCLUSION: FD-1 and FD-2 have very high antioxidant potential due to the planarity and formation of intramolecular hydrogen bonds.

Investigation of the Adsorption Rubraca Anticancer Drug on the CNT(4,4-8) Nanotube as a Factor of Drug Delivery: A Theoretical Study Based on DFT Method.

BACKGROUND: In the present study, the interaction between new drug Rubraca and CNT(4,4-8) nanotube by Density Functional Theory (DFT) calculations in an aqueous medium for first time have been investigated. METHOD AND RESULTS: According to calculations, the intermolecular hydrogen bonds take place between active positions of the molecule Rubraca and hydrogen atoms of the nanotube that plays an important role in the stability of the complex CNT(4,4- 8)/Rubraca. The non-bonded interaction effects of the molecule Rubraca with CNT(4,4- 8) nanotube on the electronic properties, chemical shift tensors and natural charge have been also detected. The natural bond orbital (NBO) analysis suggested that the molecule Rubraca as an electron donor and the CNT(4,4-8) nanotube plays the role an electron acceptor at the complex CNT(4,4-8)/Rubraca. The electronic spectra of the Rubraca drug and the complex CNT(4,4-8)/Rubraca were also calculated by Time Dependent Density Functional Theory (TD-DFT) for the investigation of adsorption effect of the Rubraca drug over nanotube. CONCLUSION: The use of CNT(4,4-8) nanotube for Rubraca delivery to the diseased cells have been established.

Investigation of Adsorption Tyrphostin AG528 Anticancer Drug Upon the CNT(6,6-6) Nanotube: A DFT Study.

OBJECTIVE: In the present study, the interaction between drug Tyrphostin AG528 and CNT(6,6-6) nanotube by Density Functional Theory (DFT) calculations in solvent water has been investigated for the first time. METHODS AND RESULTS: According to the calculations, intermolecular hydrogen bonds take place between an active position of the molecule Tyrphostin AG528 and hydrogen atoms of the nanotube which play an important role in the stability of complex CNT(6,6- 6)/Tyrphostin AG528. The non-bonded interaction effects of the molecule Tyrphostin AG528 with CNT(6,6-6) nanotube on the electronic properties, chemical shift tensors and natural charge have also been detected. The natural bond orbital (NBO) analysis suggested that the molecule Tyrphostin AG528 as an electron donor and the CNT(6,6-6) nanotube play the role of an electron acceptor at the complex CNT(6,6-6)/Tyrphostin AG528. CONCLUSION: The electronic spectra of the Tyrphostin AG528 drug and complex CNT(6,6-6)/Tyrphostin AG528 in solvent water were calculated by Time-Dependent Density Functional Theory (TD-DFT) for the investigation of adsorption effect of the Tyrphostin AG528 drug over nanotube on maximum wavelength. Then, the possibility of the use of CNT(6,6-6) nanotube for Tyrphostin AG528 delivery to the diseased cells has been established.

Anisotropy (optical, electrical and thermal conductivity) in thin polarizing films for UV/Vis regions of spectrum: Experimental and theoretical investigations.

In the present work, the quantum theoretical calculations of the molecular structures of the three newly synthesized azomethine dyes: have been predicted using Density Functional Theory (DFT) in solvent dimethylformamide (DMF). The geometries of the azomethine dyes were optimized using the PBE1PBE/6-31+G level of the theory. In addition, the electronic spectra of these compounds in solvent DMF were carried out using the TDPBE1PBE, TDPBEPBE, TDB3LYP methods with 6-31G, 6-31+G, 6-31+G*, 6-31++G* basis sets. After quantum-chemical calculations three new azomethine dyes for optoelectronic applications were synthesized. Based on polyvinyl alcohol (PVA) and the new synthesized azomethine dyes polarizing films for UV/Vis regions of the spectrum were developed. The main optical parameters of polarizing PVA-films (Transmittance and Polarization Efficiency) have been measured and discussed. Anisotropy of electrical and thermal conductivity of the PVA-films has been investigated.