Search

New scaffolds derived from benzylamine were prepared, characterized, and tested for their antimicrobial, antioxidant activities and binding interactions with BSA. Structure-activity relationship analysis revealed that compounds incorporating both benzylamine and quinoline or pyridine moieties (specifically 3a and 3d) demonstrated potent antifungal activity, surpassing that of the standard drug Ketoconazole against Penicillium italicum. Molecular docking studies confirmed significant inhibitory activity against the CYP51B enzyme-an essential component of fungal cell walls. In addition, compounds 3h, 3d and 3b displayed promising DPPH radical scavenging activity, indicating its strong potential as an antioxidant source. Thermodynamic parameters of standard antiradical mechanisms confirmed antiradical capacity expressed via formal hydrogen atom transfer (FHT). The results of spectrofluorometric assays and molecular docking studies on the affinity of the tested compounds for the BSA enzyme confirmed that all compounds show significant binding affinity for active site III, with compound 3d demonstrating the highest binding affinity. Key pharmacokinetic parameters were assessed using ADMET analysis, ensuring the viability of these compounds for potential therapeutic applications., Competing Interests: Declarations. Conflict of interest: The authors confirm that there is no conflict of interest related to the manuscript., (© 2024. The Author(s), under exclusive licence to Springer Nature Switzerland AG.)

Inspired by the fact that the introduction of indole pharmacophore in organic scaffolds could enable interesting pharmacological properties, the series of novel tryptamine-derived Schiff bases was synthetized. Tryptamine was used as a source of indole pattern, as well as an example of biogenic amines which chemical transformations lead to the compounds with prominent biological activities. The obtained results for antimicrobial activity against a range of bacterial and fungal strains and cytotoxic activities have revealed that Schiff base TSB4 combining the tryptamine and p-nitro aryl patterns in the structure showed better antifungal activity at low concentrations than standard drug Fluconazole, while compound TSB6 with molecular scaffold composed from tryptamine and quinoline moieties showed certain cytotoxic effect on HCT-116 cell line with a strongly expressed selectivity about healthy fibroblast cells, MRC-5. For these two selected compounds, additional ADME analysis and DNA interactions were performed. to obtain better insight into their pharmacokinetics and determination of binding mode for DNA molecules. As results suggested, strong binding of examined compounds to CT-DNA was observed, while the ADME screening showed that selected compounds possess suitable physicochemical properties for oral bioavailability and druglikeness., (© 2024 Wiley-VHCA AG, Zurich, Switzerland.)

Guided by the idea that the presence of a heterocyclic aromatic core and tyramine moiety, under the umbrella of a single molecular scaffold could bring interesting biological properties, herein we present synthesis, characterization, with two crystal structures reported, and biological evaluation of some tyramine derivates. Cytotoxic and antimigratory potential was addressed by using a colorectal cancer cell line as a model system. Although possessing no cytotoxic effects, two compounds have shown strong antimigratory potential in low doses, with no effect on healthy MRC-5 cells. Evaluation of their antimicrobial activities suggested prominent antimicrobial activity, where Compound 4 outperformed streptomycin against Escherichia coli and Proteus mirabilis. Hormone-dependent types of cancer, such as prostate, ovary, and breast, are highly dependent on human sex hormone-binding globulin (SHBG) blood levels. A molecular docking study has shown that 1 has high affinity to bind and therefore compete with natural steroids for the SHBG steroid-binding site. DNA-binding study have shown that 4 interacts with CT-DNA in a groove-binding mode. In silico ADME/T study revealed that all compounds have suitable physicochemical properties for oral bioavailability and druglikeness, while toxicity tests for 1, 4, and 6 suggested potential for mutagenicity (4, 6), hepatotoxicity (6), and skin sensation (1)., (© 2024 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.)

Organoselenium chemistry has undergone extensive development during the past decades, mostly due to the unique chemical properties of organoselenium compounds that have been widely explored in a number of synthetic transformations, as well as due to the interesting biological properties of these compounds. Diselenides and selenocyanates constitute the promising classes of organoselenium compounds that possess interesting biological effects, and that can be used in the preparation of other selenium compounds. The combination of diselenide and selenocyanate moieties with other biologically relevant molecules (such as heterocycles, steroids, etc.) is a way for the development of compounds with promising pharmaceutical potential. Therefore, the aim of this review is to highlight the recent achievements in the use of diselenides or selenocyanates as precursors for the synthesis of pharmaceutically relevant compounds, preferentially compounds with antitumor and antimicrobial activities., (Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.net.)

The reaction of the Δ 4 -alkenols with PhSeX can follow three possible reaction pathways: two pathways lead to the formation of two regioisomeric cyclic ether products through the process of intramolecular cyclization, while the third represents the addition of the reagent to the double bond of an alkenol. As there are relatively few literature data on the kinetics of these reactions, we have chosen 6-methyl-hept-5-en-2-ol as a substrate of interest in order to obtain valuable results that will enable better understanding of the mechanism of phenylselenoetherification reactions. 6-Methyl-hept-5-en-2-ol is a particularly interesting model-substrate due to its substitution pattern of functional groups involved in the cyclization process. In this research, through synthetic and kinetic studies, we aimed to resolve key questions concerning the influence on kinetics, chemo- and regioselectivity of the reagent's counter ion, steric hindrances in substrate functional groups and the presence of additives.

This study reports on the use of oil obtained from waste plum stones as a low-cost feedstock for biodiesel production. Because of high free fatty acid (FFA) level (15.8%), the oil was processed through the two-step process including esterification of FFA and methanolysis of the esterified oil catalyzed by H2SO4 and CaO, respectively. Esterification was optimized by response surface methodology combined with a central composite design. The second-order polynomial equation predicted the lowest acid value of 0.53mgKOH/g under the following optimal reaction conditions: the methanol:oil molar ratio of 8.5:1, the catalyst amount of 2% and the reaction temperature of 45°C. The predicted acid value agreed with the experimental acid value (0.47mgKOH/g). The kinetics of FFA esterification was described by the irreversible pseudo first-order reaction rate law. The apparent kinetic constant was correlated with the initial methanol and catalyst concentrations and reaction temperature. The activation energy of the esterification reaction slightly decreased from 13.23 to 11.55kJ/mol with increasing the catalyst concentration from 0.049 to 0.172mol/dm(3). In the second step, the esterified oil reacted with methanol (methanol:oil molar ratio of 9:1) in the presence of CaO (5% to the oil mass) at 60°C. The properties of the obtained biodiesel were within the EN 14214 standard limits. Hence, waste plum stones might be valuable raw material for obtaining fatty oil for the use as alternative feedstock in biodiesel production., (Copyright © 2015 Elsevier Ltd. All rights reserved.)

Two novel Pd(II) complexes with 2-(phenylselanylmethyl)oxolane and 2-(phenylselanylmethyl)oxane as ligands were synthesized. The crystal and molecular structure of the complexes has been determined by single crystal X-ray diffraction. It turned out for both complexes that the two ligands are coordinated to Pd via Se atoms in a trans-fashion and the other two trans-positions are occupied by Cl ions. Detailed 1D- and 2D-NMR analyses revealed the existence of equilibrating trans-diastereomeric species differing in the configuration at four chiral centers (selenium and carbon) in the solution of the complexes. A computational study was also undertaken to assess the relative stabilities of the mentioned stereoisomeric species. The antimicrobial properties of the complexes were investigated against a series of human pathogenic bacterial and fungal strains. The complexes were shown to possess promising broad spectrum moderate antimicrobial activity that is more pronounced against fungal organisms. The noted activity could be completely attributed to the Pd(II) center, whereas the ligands probably mediate the transportation of a Pd(II) species across cell membranes., (Copyright © 2014 Elsevier Inc. All rights reserved.)

Purpose: This proof-of-concept study investigated whether feedback-mediated exercise (FME) of the affected arm of hemiplegic patients increases patient motivation and promotes greater improvement of motor function, compared to no-feedback exercise (NFE)., Method: We developed a feedback-mediated treatment that uses gaming scenarios and allows online and offline monitoring of both temporal and spatial characteristics of planar movements. Twenty poststroke hemiplegic inpatients, randomly assigned to the FME and NFE group, received therapy five days a week for three weeks. The outcome measures were evaluated from the following: (1) the modified drawing test (mDT), (2) received therapy time-RTT, and (3) intrinsic motivation inventory-IMI., Results: The FME group patients showed significantly higher improvement in the speed metric (P < 0.01), and smoothness metric (P < 0.01), as well as higher RTT (P < 0.01). Significantly higher patient motivation is observed in the FME group (interest/enjoyment subscale (P < 0.01) and perceived competence subscale (P < 0.01))., Conclusion: Prolonged endurance in training and greater improvement in certain areas of motor function, as well as very high patient motivation and strong positive impressions about the treatment, suggest the positive effects of feedback-mediated treatment and its high level of acceptance by patients.

The assisted movement in humans with paresis of upper extremities is becoming popular for neurorehabilitation. We propose a novel method for trajectory selection and assistance control. This paper presents simulation of a planar two degrees of freedom robot that assists horizontal movement of the hand. The control assumes that during the exercise the hand needs to follow healthy alike trajectories. The robot is assumed to provide minimal assistance and operate as a teacher of the movement.

We present the analysis of the planar manipulandum effects to the trajectory of point to point movements in horizontal plane. This analysis is of significance for the control of a haptic robot that can be used for the rehabilitation of hemiplegic patients. The effects were assessed by comparing data collected in experiments with healthy subjects when performing simple movements that are used in the therapy of stroke patients. We found significant differences between the preferred trajectories and the deviations from the preferred trajectories (p<0.01) when moving with and without the manipulandum. This result suggests that for the design of the controller of a robot assistant inertial properties of the robot mechanism must be considered even in the case that it is used only for the assessment (passive) or within the bio-feedback., (© 2011 IEEE)