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Background: Aurora kinases (AKs) belong to the serine/threonine kinase family and play a crucial role in regulating the cell cycle. Therefore, AKs are the hopeful target for anticancer therapies and these findings have encouraged researchers to rigorously hunt small molecule aurora kinase inhibitors, not only for research articles but also for use as therapeutic agents., Objective: The present study helps us to identify and screen the best phytochemicals as potent inhibitors against AKs. These potent inhibitors come from the various substitution of rosmarinic acid (RA)., Methods: In this paper, we choose different tested derivative compounds for designing anticancer drugs by substituting various functional groups of standard drug RA. In silico studies were carried out to appreciate better drug candidature of some of these derivative compounds. This study was performed on 56 derived compounds of the standard RA. DFT study was conducted using the UB3LYP/6-311++G(d,p) basis set to study HOMO-LUMO energies, dipole moments, using the Gaussian16 suite. Some of the derived parameters, like ionization potential, electron affinity, softness- hardness, chemical potential, and electrophilicity index were noted. A docking study was performed with AKs inhibiting receptor using AutoDock 4.2. ADME prediction was made with the preADMET web tool. Molecular descriptor properties were predicted with molinspiration and OSIRIS property explorer., Results: Out of the 56 derivatives, 11 have passed all the rules of drug candidature, to serve as best AKs inhibitor, in a theoretical manner., Conclusion: This study should be supported by a new proposal to explore future studies with these 11 compounds against cancer., (Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.net.)

The development of efficient heterogeneous catalysts suitable for carbon capture and utilization (CCU) under mild conditions is a promising step towards mitigating the growing concentration of CO 2 in the atmosphere. Herein, we report the construction of a hydrogen-bonded 3D framework, {[Zn(hfipbba)(MA)]⋅3 DMF} n (hfipbba=4,4'-(hexaflouroisopropylene)bis(benzoic acid)) (HbMOF1) utilizing Zn II center, a partially fluorinated, long-chain dicarboxylate ligand (hfipbba), and an amine-rich melamine (MA) co-ligand. Interestingly, the framework possesses two types of 1D channels decorated with CO 2 -philic (-NH 2 and -CF 3 ) groups that promote the highly selective CO 2 adsorption by the framework, which was supported by computational simulations. Further, the synergistic involvement of both Lewis acidic and basic sites exposed in the confined 1D channels along with high thermal and chemical stability rendered HbMOF1 a good heterogeneous catalyst for the highly efficient fixation of CO 2 in a reaction with terminal/internal epoxides at mild conditions (RT and 1 bar CO 2 ). Moreover, in-depth theoretical studies were carried out using periodic DFT to obtain the relative energies for each stage involved in the catalytic reaction and an insight mechanistic details of the reaction is presented. Overall, this work represents a rare demonstration of rational design of a porous Zn II MOF incorporating multiple functional sites suitable for highly efficient fixation of CO 2 with terminal/internal epoxides at mild conditions supported by comprehensive theoretical studies., (© 2020 Wiley-VCH GmbH.)

Objective: We do not have any consistent markers for major depressive disorder (MDD) though various biological factors are involved in the pathophysiology. We aimed to evaluate the serum brain-derived neurotrophic factor (BDNF) levels in MDD patients with or without antidepressant therapy compared to healthy controls (HCs)., Results: We assessed serum BDNF levels among three groups: drug-naïve MDD patients (n = 41), drug-treated MDD patients (n = 44), and age-and sex-matched HCs (n = 82). Serum BDNF levels were measured by enzyme-linked immunosorbent assay (ELISA) kit. Serum levels of BDNF were detected significantly lower in drug-naïve MDD patients compared to HCs. No significant alterations of serum BDNF levels between drug-treated patients and HCs were identified. Significant negative correlations between serum BDNF levels and Hamilton depression rating (Ham-D) scores were observed in both drug-naïve and drug-treated MDD patients. Receiver operating characteristic (ROC) analysis showed good diagnostic value for serum BDNF levels in drug-naïve MDD patients with the area under the curve at 0.821. The present study suggests that low serum BDNF levels may be involved in the pathophysiology of MDD. The reduced serum BDNF levels might be used as an early risk assessment marker for major depression.