Molecules, Vol. 29, Pages 1905: Abietane-Type Diterpenoids from the Arils of Torreya grandis
Jinming Gao A chemical investigation of the arils of Torreya grandis led to the isolation of seven abietane-type diterpenoids (compounds 1–7) including three previously undescribed compounds, one unreported natural product, and three known analogs. The structures of these compounds were determined by means of spectroscopy, single-crystal X-ray diffraction, and ECD spectra. An antibacterial activity assay showed that compounds 5 and 6 had significant inhibitory effects on methicillin-resistant Staphylococcus aureus, with MIC values of 100 μM. Moreover, compounds 1, 3, 4, and 7 exhibited anti-n...
Source: Molecules - April 23, 2024 Category: Chemistry Authors: Yuqi Gao Jinghui Yang Yue Zhang Linlin Gao Junmian Tian Wenbo Han Jinming Gao Tags: Article Source Type: research

Molecules, Vol. 29, Pages 1907: Electropositive Citric Acid-Polyethyleneimine Carbon Dots Carrying the PINK1 Gene Regulate ATP-Related Metabolic Dysfunction in APP/PS1-N2a Cells
Conclusions: These findings indicate that the PINK gene can alleviate AD by increasing bioenergetic metabolism, reducing Aβ1-40 and Aβ1-42, and increasing ATP production. (Source: Molecules)
Source: Molecules - April 23, 2024 Category: Chemistry Authors: Si Yu Feng Guo Yuzhen Luo Xingfang Zhang Chenyu Wang Yiheng Liu Haiying Zhang Tags: Article Source Type: research

Molecules, Vol. 29, Pages 1908: Volatile Fatty Acids Effective as Antibacterial Agents against Three Enteric Bacteria during Mesophilic Anaerobic Incubation
T. Semple The antibacterial effects of a selection of volatile fatty acids (acetic, propionic, butyric, valeric, and caproic acids) relevant to anaerobic digestion were investigated at 1, 2 and 4 g/L. The antibacterial effects were characterised by the dynamics of Enterococcus faecalis NCTC 00775, Escherichia coli JCM 1649 and Klebsiella pneumoniae A17. Mesophilic anaerobic incubation to determine the minimum bactericidal concentration (MBC) and median lethal concentration of the VFAs was carried out in Luria Bertani broth at 37 °C for 48 h. Samples collected at times 0, 3, 6, 24 and 48 h were used to moni...
Source: Molecules - April 23, 2024 Category: Chemistry Authors: Saanu Victoria Otite Alfonso Jos é Lag-Brotons Lawrence I. Ezemonye Alastair D. Martin Roger W. Pickup Kirk T. Semple Tags: Article Source Type: research

Molecules, Vol. 29, Pages 1910: Energy-Level Interpretation of Carbazole Derivatives in Self-Assembling Monolayer
Aivars Vembris Energy-level alignment is a crucial factor in the performance of thin-film devices, such as organic light-emitting diodes and photovoltaics. One way to adjust these energy levels is through chemical modification of the molecules involved. However, this approach may lead to unintended changes in the optical and/or electrical properties of the compound. An alternative method for energy-level adjustment at the interface is the use of self-assembling monolayers (SAMs). Initially, SAMs with passive spacers were employed, creating a surface dipole moment that altered the work function (WF) of the electrode....
Source: Molecules - April 23, 2024 Category: Chemistry Authors: Raitis Grzibovskis Arturs Aizstrauts Anna Pidluzhna Mantas Marcinskas Artiom Magomedov Smagul Karazhanov Tadas Malinauskas Vytautas Getautis Aivars Vembris Tags: Communication Source Type: research

Molecules, Vol. 29, Pages 1909: In Silico Comparison of Bioactive Compounds Characterized from Azadirachta indica with an FDA-Approved Drug against Schistosomal Agents: New Insight into Schistosomiasis Treatment
In this study, sixty-three (63) previously isolated and characterized phytochemicals from A. indica were identified from the literature and retrieved from the PubChem database. In silico screening was conducted to assess the inhibitory potential of these phytochemicals against three receptors (Schistosoma mansoni Thioredoxin glutathione reductase, dihydroorotate dehydrogenase, and Arginase) that may serve as therapeutic targets for schistosomiasis treatment. Molecular docking, ADMET prediction, ligand interaction, MMGBSA, and molecular dynamics simulation of the hit compounds were conducted using the Schrodinger molecular ...
Source: Molecules - April 23, 2024 Category: Chemistry Authors: Babatunji Emmanuel Oyinloye David Ezekiel Shamaki Emmanuel Ayodeji Agbebi Sunday Amos Onikanni Chukwudi Sunday Ubah Raphael Taiwo Aruleba Tran Nhat Phong Dao Olutunmise Victoria Owolabi Olajumoke Tolulope Idowu Makhosazana Siduduzile Mathenjwa-Goqo Debora Tags: Article Source Type: research

Molecules, Vol. 29, Pages 1911: Insights on Stability Constants and Structures of Complexes between Coumarin Derivatives and Pb(II) in Aqueous Media
Aiello In the frame of a systematic study on the sequestering ability of natural antioxidants towards metal cations, here the complexation of coumarin-3-carboxilic acid (HCCA) with Pb(II) and the overall stability constants of the resulting complexes, at 37 °C and in 0.16 M NaClO4, are discussed. Reaction of Pb(ClO4)2 with HCCA in an aqueous medium at a pH range from 2 to 6 and various ratios (1:1–1:10) yielded the Pb–CCA complexes, which were characterized spectrometrically by laser desorption ionization mass spectrometry (LD-MS). LD-MS has provided the composition and structur...
Source: Molecules - April 23, 2024 Category: Chemistry Authors: Emilia Furia Vincenzo Lettera Anna Napoli Donatella Aiello Tags: Article Source Type: research

Molecules, Vol. 29, Pages 1913: Identifying the Multitarget Pharmacological Mechanism of Action of Genistein on Lung Cancer by Integrating Network Pharmacology and Molecular Dynamic Simulation
Woo Food supplements have become beneficial as adjuvant therapies for many chronic disorders, including cancer. Genistein, a natural isoflavone enriched in soybeans, has gained potential interest as an anticancer agent for various cancers, primarily by modulating apoptosis, the cell cycle, and angiogenesis and inhibiting metastasis. However, in lung cancer, the exact impact and mechanism of action of genistein still require clarification. To provide more insight into the mechanism of action of genistein, network pharmacology was employed to identify the key targets and their roles in lung cancer pathogenesis. Based on ...
Source: Molecules - April 23, 2024 Category: Chemistry Authors: Raju Das Joohan Woo Tags: Article Source Type: research

Molecules, Vol. 29, Pages 1912: Quantum Size-Driven Spectral Variations in Pillar[n]arene Systems: A Density Functional Theory and Wave Function Assessment
This study explores the quantum size effects on the optical properties of pillar[n]arene (n = 5, 6, 7, 8) utilizing density functional theory (DFT) and wave function analysis. The mechanisms of electron transitions in one-photon absorption (OPA) and two-photon absorption (TPA) spectra are investigated, alongside the calculation of electron circular dichroism (ECD) for these systems. Transition Density Matrix (TDM) and electron–hole pair density maps are employed to study the electron excitation characteristics, unveiling a notable size dependency. Analysis of the transition electric dipole moment (TEDM) and t...
Source: Molecules - April 23, 2024 Category: Chemistry Authors: Cailian Yao Tao Wang Tags: Article Source Type: research

Molecules, Vol. 29, Pages 1914: Isolation and Structure Analysis of Chitin Obtained from Different Developmental Stages of the Mulberry Silkworm (Bombyx mori)
Wysokowski Chitin, a ubiquitous biopolymer, holds paramount scientific and economic significance. Historically, it has been primarily isolated from marine crustaceans. However, the surge in demand for chitin and the burgeoning interest in biopolymers have necessitated the exploration of alternative sources. Among these methods, the mulberry silkworm (Bombyx mori) has emerged as a particularly intriguing prospect. To isolate chitin from Bombyx mori, a chemical extraction methodology was employed. This process involved a series of meticulously orchestrated steps, including Folch extraction, demineralization, deproteiniz...
Source: Molecules - April 23, 2024 Category: Chemistry Authors: Eryk J ędrzejczak Patrycja Fr ąckowiak Teresa Sibillano Erica Brendler Cinzia Giannini Teofil Jesionowski Marcin Wysokowski Tags: Article Source Type: research

Molecules, Vol. 29, Pages 1916: Terroir Dynamics: Impact of Vineyard and Canopy Treatment with Chitosan on Anthocyanins, Phenolics, and Volatile and Sensory Profiles of Pinot Noir Wines from South Tyrol
ele Boselli The effects of canopy treatment with chitosan and the effects of the vineyard location on the quality parameters, volatile and non-volatile profiles, and sensory profile of Pinot Noir wines from South Tyrol (Italy) were studied. Multivariate statistical analysis was applied to identify the most relevant compounds associated with the variability in phenolics and anthocyanins (analyzed by UHPLC-MS), volatile components (HS-SPME-GCxGC-ToF/MS), and basic enological parameters. A clear separation of low-altitude wines (350 m.a.s.l.), which had a high concentration of most of the identified volatile compounds, co...
Source: Molecules - April 23, 2024 Category: Chemistry Authors: Prudence Fleur Tchouakeu Betnga Simone Poggesi Aakriti Darnal Edoardo Longo Elena Rudari Emanuele Boselli Tags: Article Source Type: research

Molecules, Vol. 29, Pages 1906: Nature-Inspired Micro/Nano-Structured Antibacterial Surfaces
g He Li The problem of bacterial resistance has become more and more common with improvements in health care. Worryingly, the misuse of antibiotics leads to an increase in bacterial multidrug resistance and the development of new antibiotics has virtually stalled. These challenges have prompted the need to combat bacterial infections with the use of radically different approaches. Taking lessons from the exciting properties of micro-/nano-natural-patterned surfaces, which can destroy cellular integrity, the construction of artificial surfaces to mimic natural functions provides new opportunities for the innovation an...
Source: Molecules - April 23, 2024 Category: Chemistry Authors: E Jin Zhijun Lv Yinghao Zhu Hongmei Zhang He Li Tags: Review Source Type: research

Molecules, Vol. 29, Pages 1917: Recent Advances in the Nickel-Catalyzed Alkylation of C-H Bonds
Al Mamari Functionalization of C-H bonds has emerged as a powerful strategy for converting inert, nonfunctional C-H bonds into their reactive counterparts. A wide range of C-H bond functionalization reactions has become possible by the catalysis of metals, typically from the second row of transition metals. First-row transition metals can also catalyze C-H functionalization, and they have the merits of greater earth-abundance, lower cost and better environmental friendliness in comparison to their second-row counterparts. C-H bond alkylation is a particularly important C-H functionalization reaction due to its chemical...
Source: Molecules - April 23, 2024 Category: Chemistry Authors: Po žgan Gro šelj Svete Štefane Al Mamari Tags: Review Source Type: research

Molecules, Vol. 29, Pages 1896: Predictive and Prognostic Biomarkers and Tumor Antigens for Targeted Therapy in Urothelial Carcinoma
Tester Urothelial carcinoma (UC) is the fourth most prevalent cancer amongst males worldwide. While patients with non-muscle-invasive disease have a favorable prognosis, 25% of UC patients present with locally advanced disease which is associated with a 10–15% 5-year survival rate and poor overall prognosis. Muscle-invasive bladder cancer (MIBC) is associated with about 50% 5 year survival when treated by radical cystectomy or trimodality therapy; stage IV disease is associated with 10–15% 5 year survival. Current therapeutic modalities for MIBC include neoadjuvant chemotherapy, surgery and...
Source: Molecules - April 22, 2024 Category: Chemistry Authors: Aditya Eturi Amman Bhasin Kevin K. Zarrabi William J. Tester Tags: Review Source Type: research

Molecules, Vol. 29, Pages 1897: Beneficial Effects of Dietary Fiber in Young Barley Leaf on Gut Microbiota and Immunity in Mice
In conclusion, YB has beneficial effects on the gut microbiota and intestinal immune system. (Source: Molecules)
Source: Molecules - April 22, 2024 Category: Chemistry Authors: Seita Chudan Takuto Kurakawa Miyu Nishikawa Yoshinori Nagai Yoshiaki Tabuchi Shinichi Ikushiro Yukihiro Furusawa Tags: Article Source Type: research

Molecules, Vol. 29, Pages 1898: Development of Glycosylation-Modified DPPA-1 Compounds as Innovative PD-1/PD-L1 Blockers: Design, Synthesis, and Biological Evaluation
Zhang Lizeng Peng In the context of peptide drug development, glycosylation plays a pivotal role. Accordingly, L-type peptides were synthesized predicated upon the PD-1/PD-L1 blocker DPPA-1. Subsequent glycosylation resulted in the production of two distinct glycopeptides, D-glu-LPPA-1 and D-gal-LPPA-1, by using D-glucose (D-glu) and D-galactose (D-gal), respectively, during glycosylation. Both glycopeptides significantly inhibited the interaction between PD-1 and PD-L1, and the measured half maximal inhibitory concentrations (IC50s) were 75.5 μM and 101.9 μM for D-glu-LPPA-1 and D-gal-LPPA-1, r...
Source: Molecules - April 22, 2024 Category: Chemistry Authors: Peng Deng Xiaodan Dong Ziyuan Wu Xixi Hou Longfei Mao Jingjing Guo Wenshan Zhao Chune Peng Zhe Zhang Lizeng Peng Tags: Article Source Type: research