Combination of Formononetin and Sulforaphane Natural Drug Repress the Proliferation of Cervical Cancer Cells via Impeding PI3K/AKT/mTOR Pathway.

Natural substances have been demonstrated to be an unrivalled source of anticancer drugs in the present era of pharmacological development. Plant-based substances, together with their derivatives through analogues, play a significant character in the treatment of cancer by altering the tumor microenvironment and several signaling pathways. In this study, it was investigated whether the natural drugs, formononetin (FN) and sulforaphane (SFN), when combined, assess the efficacy of inhibiting cervical cancer cell proliferation by impeding the PI3K/Akt/mTOR signaling pathway in HeLa cells.

Strategy for tuning the up-conversion intersystem crossing rates in a series of organic light-emitting diodes emitters relevant for thermally activated delayed fluorescence.

Accurate prediction on the up-conversion intersystem crossing rate (k) is a critical issue for the molecular design of an efficient thermally activated delayed fluorescence (TADF) emitter, and the k rate is considered to be mainly determined by the spin-orbit coupling matrix element (SOCME) and the singlet-triplet energy difference (∆E). In the present contribution, we strategically designed a series of organic molecules, bearing an isoindole-dione core as the electron acceptor (A) unit and dinitrocarbazolyl, carbazolyl, diphenylcarbazolyl, dicarbazolyl and tercarbazolyl groups as the electron donor (D) units, respectively. Their SOCME and ∆E values between the S and T states were calculated by the DFT and TD-DFT methodes, and the k rates were estimated by using the semiclassical Marcus theory.

Theoretical study on photophysical properties of a series of functional pyrimidine-based organic light-emitting diodes emitters presenting thermally activated delayed fluorescence.

Issue concerning accurate prediction of the reverse intersystem crossing rate (k ) is critical for developing novel efficient thermally activated delayed fluorescence (TADF) materials. In this contribution, the k rates from the lowest excited triplet T state to the lowest excited singlet S state were evaluated for five donor-π-acceptor-type pyrimidine-based TADF emitters using the semiclassical Marcus theory. Both the singlet-triplet energy difference (ΔE ) and spin-orbit coupling (V) between the S and T states were investigated by performing the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations.

Benzimidazobenzothiazole-based highly-efficient thermally activated delayed fluorescence emitters for organic light-emitting diodes: A quantum-chemical TD-DFT study.

Based upon two thermally activated delayed fluorescence (TADF) emitters 1 and 2, compounds 3-6 have been designed by replacing the carbazol group with the bis(4-biphenyl)amine one (3 and 4) and introducing the electron-withdrawing CF group into the acceptor unit of 3 and 4 (5 and 6). It is found that the present calculations predict comparable but relatively large energy differences (approximate 0.5eV) between the lowest singlet S and triplet T states (∆E) for the six targeted compounds.

Tunable excited-state intramolecular proton transfer reactions with NH or OH as a proton donor: A theoretical investigation.

Excited-state intramolecular proton transfer (ESIPT) reactions occurring in the S state for five molecules, which possess five/six-membered ring intramolecular NH···N or OH···N hydrogen bonds bearing quinoline or 2-phenylpyridine moiety, have been described in detail by the time-dependent density functional theory (TD-DFT) approach using the B3LYP hybrid functional. For the five molecules, the constrained potential energy profiles along the ESIPT reactions show that proton transfer is barrierless in molecules possessing six-membered ring intramolecular H-bonds, which is smoother than that with certain barriers in five-membered ring H-bonding systems. For the latter, chemical modification by a more strong acid group can lower the ESIPT barrier significantly, which harnesses the ESIPT reaction from a difficult type to a fast one.

A quantum-chemical insight into the tunable fluorescence color and distinct photoisomerization mechanisms between a novel ESIPT fluorophore and its protonated form.

Enol-keto proton tautomerization and cis-trans isomerization reactions of a novel excited-state intramolecular proton transfer (ESIPT) fluorophore of BTImP and its protonated form (BTImP) were explored using density functional theory/time-dependent density functional theory (DFT/TD-DFT) computational methods with a B3LYP hybrid functional and the 6-31+G(d,p) basis set. In addition, the absorption and fluorescence spectra were calculated at the TD-B3LYP/6-31+G(d,p) level of theory. Our results reveal that both BTImP and BTImP can undergo an ultrafast ESIPT reaction, giving rise to the single fluorescence emission with different fluorescence colors, which are nicely consistent with the experimental findings.

Rumination and Default Mode Network Subsystems Connectivity in First-episode, Drug-Naive Young Patients with Major Depressive Disorder.

Neuroimaging evidence implicates the association between rumination and default mode network (DMN) in major depressive disorder (MDD). However, the relationship between rumination and DMN subsystems remains incompletely understood, especially in patients with MDD. Thirty-three first-episode drug-naive patients with MDD and thirty-three healthy controls (HCs) were enrolled and underwent resting-sate fMRI scanning.

Disrupted Resting-State Default Mode Network in Betel Quid-Dependent Individuals.

Recent studies have shown that substance dependence (addiction) is accompanied with altered activity patterns of the default mode network (DMN). However, the neural correlates of the resting-state DMN and betel quid dependence (BQD)-related physiopathological characteristics still remain unclear. Resting-state functional magnetic resonance imaging images were obtained from 26 BQD individuals and 28 matched healthy control subjects.

Theoretical insight into the excited-state intramolecular proton transfer mechanisms of three amino-type hydrogen-bonding molecules.

Excited-state intramolecular proton transfer (ESIPT) dynamics of the amino-type hydrogen-bonding compound 2-(2'-aminophenyl)benzothiazole (PBT-NH) as well as its two derivatives 2-(5'-cyano-2'-aminophenyl)benzothiazole (CN-PBT-NH) and 2-(5'-cyano-2'-tosylaminophenyl)benzothiazole (CN-PBT-NHTs) were studied by the time-dependent density functional theory (TD-DFT) approach with the B3LYP density functional, and their absorption and emission spectra were also explored at the same level of theory. A good agreement is observed between the theoretical simulations and experimental spectra, indicating that the present calculations are reasonably reliable. In addition, it is also found that the energy barriers of the first excited singlet state of the three targeted molecules along the ESIPT reaction are computed to be 0.

Ultrafast excited-state deactivation of 9-methylhypoxanthine in aqueous solution: A QM/MM MD study.

Photoinduced ultrafast non-adiabatic decay of 9-methylhypoxanthine (9MHPX) in aqueous solution was investigated by ab initio surface-hopping dynamics calculations using a combined quantum mechanical/molecular mechanical approach. The absorption spectra of 9MHPX in aqueous solution were also explored by the hybrid cluster-continuum model at the level of time-dependent density functional theory along with the polarizable continuum model (PCM). The static electronic-structure calculations indicate that the absorption spectra of 9MHPX simulated by TD-B3LYP/PCM and TD-X3LYP/PCM can reproduce very well the experimental findings, with the accuracy of about 0.