The Mechanisms of Catalysis by Metallo 𝛽-Lactamases by Michael I. Page, Adriana Badarau

“…The metal-ion also lowers the pKa of the directly co-ordinated water molecule so that the metal-bound hydroxide ion is a better nucleophile than water and is used to attack the 𝛽-lactam carbonyl carbon. …”
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A high-performance GRAB sensor reveals differences in the dynamics and molecular regulation between neuropeptide and neurotransmitter release by Xiju Xia, Yulong Li

“…Abstract The co-existence and co-transmission of neuropeptides and small molecule neurotransmitters within individual neuron represent a fundamental characteristic observed across various species. …”
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Molecular Modeling and Spectroscopic Studies of Benzothiazole by V. Sathyanarayanmoorthi, R. Karunathan, V. Kannappan

“…The calculated HOMO and LUMO energies indicate that charge transfer occurs within the molecule. Stability of the molecule due to conjugative interactions arising from charge delocalization has been analyzed using natural bond orbital (NBO) analysis. …”
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The Evidence of Cooperative Binding of a Ligand to G4 DNA by A. G. Kudrev

“…In the present communication, the hard + soft modelling approach to calculate intrinsic constants of a ligand binding with short DNA molecule, particularly such as G4 DNA, has been proposed. …”
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Synthesis of Chitosan-Based Molecularly Imprinted Polymers for Pre-Concentration and Clean-up of Chloramphenicol by Yadan Wang, Enlan Wang, Hao Dong, Fei Liu, Ziming Wu, Huan Li, Yun Wang

“…Chitosan-based molecularly imprinted polymers (CHI-MIPs) were prepared under optimized conditions using chloramphenicol (CAP) as template molecule, acrylamide as functional monomer and CHI as functional matrix. …”
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New developments in using stochastic recipe for multi-compartmentmodel: Inter-compartment traveling route, residence time, andexponential convolution expansion by Liang Zhao

“…However, probability andprobability density functions for a drug molecule to be (1) in anycompartment of study interest, (2) with any defined inter-compartmenttraveling route, and (3) with/without specified residence times in itsvisited compartments, has not been systemically reported. …”
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Lutein Suppresses the Maturation and Function of Bone Marrow-Derived Dendritic Cells by Seulah Choi, Tae Sung Kim, Hui Xuan Lim

“…Compared to nonivamide and baicalein, lutein significantly and dose-dependently reduced the levels of maturation-associated cell surface markers, including CD40, co-stimulatory molecule CD86, and major histocompatibility complex class II (I-Ab) molecule in lipopolysaccharide (LPS)-stimulated DCs. …”
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Shape-Selective Adsorption of Substituted Aniline Pollutants from Wastewater by Talib M. Albayati, Aidan M. Doyle

“…ZSM-5 zeolite was used to treat wastewater containing aniline, 2-nitroaniline (2-NA), 3-nitroaniline (3-NA) and 4-nitroaniline (4-NA). Each molecule was removed from aqueous solution by Type I Langmuir adsorption onto ZSM-5. …”
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Fragmenstein: predicting protein–ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding–based methodology by Matteo P. Ferla, Rubén Sánchez-García, Rachael E. Skyner, Stefan Gahbauer, Jenny C. Taylor, Frank von Delft, Brian D. Marsden, Charlotte M. Deane

“…Fragmenstein either takes the atomic coordinates of ligands from a experimental fragment screen and combines the atoms together to produce a novel merged virtual compound, or uses them to predict the bound complex for a provided molecule. The molecule is then energy minimised under strong constraints to obtain a structurally plausible conformer. …”
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A novel Mutein of TNFα Containing the Arg-Gly-Asp Sequence Shows Reduced Toxicity in Intestine by H. Shikama, K. Miyata, N. Sakae, K. Kuroda, K. Nishimura, S. Yotsuya, M. Kato

“…The expression of the cell adhesion molecules including endothelial leukocyte adhesion molecule-1 or intercellular adhesion molecule-1 on F4168- stimulated human umbilical vein endothelial ceils was significantly lower than that stimulated with TNFα. …”
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Mechanistic insights and atmospheric implications of the degradation reaction of 3-methoxy-1-propanol by reaction with hydroxyl radicals and identification of the end products in t... by Abolfazl Shiroudi, Theo Kurtén, Jacek Czub

“…The computed overall rate constant is 1.85 × 10‒11 cm3 molecule‒1 sec‒1 at atmospheric pressure and room temperature, which is consistent with the experimental value of (2.15 ± 0.28)×10‒11 cm3 molecule‒1 sec‒1. …”
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Antimicrobial Activity of Aspergillus sp. from the Amazon Biome: Isolation of Kojic Acid by Josy Caldas Rodrigues, Weison Lima da Silva, David Ribeiro da Silva, Carolina Rabelo Maia, Clarice Virginia Santos Goiabeira, Haile Dean Figueiredo Chagas, Gigliola Mayara Ayres D’Elia, Gleica Soyan Barbosa Alves, Viviane Zahner, Cecilia Veronica Nunez, Ormezinda Celeste Cristo Fernandes

“…NMR and MS analyses demonstrated that the isolated molecule was kojic acid. The results of the cytotoxicity test showed that MRC5 cells presented viability at concentrations from 500 to 7.81 μg/mL. …”
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Preparation and Recognition Characteristics of Thymopentin Molecularly Imprinted Polymers on SiO by Sen Hou, Yanfei Wang, Na Liu, Jing Liu

“…Results show that TP5-MIP exhibits excellent binding affinity and specific selectivity for the template molecule (i.e. TP5).…”
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Structural Dependence of Electronic Properties in A-A-D-A-A-Type Organic Solar Cell Material by Ram S. Bhatta, Mesfin Tsige

“…Small conjugated molecules (SCMs) are promising candidates for organic photovoltaic (OPV) devices because of their structural simplicity, well control over synthetic reproducibility, and low purification cost. …”
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Photochemical and photobiological properties of furocoumarins and homologues drugs by F. Bordin

“…For these features, HFQ appears to be the first molecule belonging to a new class of active but not phototoxic drugs for photomedicine.…”
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On Topological Descriptors of Certain Metal-Organic Frameworks by Peng Xu, Mehran Azeem, Muhammad Mubashir Izhar, Syed Mazhar Shah, Muhammad Ahsan Binyamin, Adnan Aslam

“…Topological indices are numerical numbers that represent the topology of a molecule and are calculated from the graphical depiction of the molecule. …”
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Evaluation of the Effective Temperature of Sunspots Using Molecular Parameters of AlF by K. Balachandrakumar, V. Raja, B. Karthikeyan, S. P. Bagare, N. Rajamanickam

“…The physical conditions of celestial objects can be analyzed using the spectrum of atoms or molecules present in the object. The present work focuses on the spectroscopic analysis of astrophysically significant molecule AlF. …”
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Regulatory T Cells and Profile of FOXP3 Isoforms Expression in Peripheral Blood of Patients with Myelodysplastic Syndromes by Galina A. Dudina, Almira D. Donetskova, Marina M. Litvina, Alexander N. Mitin, Tatiana A. Mitina, Sergey A. Polyakov

“…At the same time in untreated patients, we observed the shift in the FOXP3 isoforms expression profile towards the full-length molecule possibly due to inflammation. Based on the already known information about the potentially higher functional activity of FOXP3 molecule lacking exon 2, we have also hypothesized that our finding may explain the high risk of autoimmune disorders in this disease.…”
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Insights of cellular and molecular changes in sugarcane response to oxidative signaling by Lucas Felipe Silva, Kellya F. M. Barreto, Helaine Cristiane Silva, Iara Dantas de Souza, Carlos H. S. G. Meneses, Adriana F. Uchôa, Katia C. Scortecci

“…Hydrogen peroxide (H2O2) is increasingly recognized as an important signaling molecule that regulates plant development and adaptation. …”
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Multimodality Imaging Probe for Positron Emission Tomography and Fluorescence Imaging Studies by Suresh K. Pandey, Jasmeet Kaur, Balu Easwaramoorthy, Ankur Shah, Robert Coleman, Jogeshwar Mukherjee

“…Molecular weight determined using matrix-associated laser desorption ionization (MALDI) for the BSA sample was 66,485 Da and for biotin-BSA was 67,116 Da, indicating two biotin moieties per BSA molecule; for biotin-BSA-DTPA was 81,584 Da, indicating an average of 30 DTPA moieties per BSA molecule; and for FAM conjugate was 82,383 Da, indicating an average of 1.7 fluorescent moieties per BSA molecule. …”
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