A Gold Nanoparticle-Based Molecular Self-Assembled Colorimetric Chemosensor Array for Monitoring Multiple Organic Oxyanions

Determination of oxyanions is of paramount importance because of the essential role they play in metabolic processes involved in various aquatic environmental problems. In this investigation, a novel chemical sensor array has been developed by using gold nanoparticles modified with different chain lengths of aminothiols (AET-AuNPs) as sensing elements. The proposed sensor array provides a fingerprint-like response pattern originating from cross-reactive binding events and capable of targeting various anions, including the herbicide glyphosate. In addition, chemometric techniques, linear discrimination analysis (LDA) and the support vector machine (SVM) algorithm were employed for analyte classification and regression/prediction. The obtained sensor array demonstrates a remarkable ability to determine multiple oxyanions in both qualitative and quantitative analysis. The described methodology could be used as a simple, sensitive and fast routine analysis for oxyanions in both laboratory and field settings. © 2022 by the authors. Licensee MDPI, Basel, Switzerland.2018GXNS-FAA138131; Collaborative Innovation Center for Exploration of Hidden Nonferrous Metal Deposits and Development of New Materials in GuangxiAcknowledgments: This work was supported by the Collaborative Innovation Center for Exploration of Hidden Nonferrous Metal Deposits and Development of New Materials in Guangxi.Funding: This research was funded by Guangxi Natural Science Foundation Program (2018GXNS-FAA138131)

Structure-based virtual screening of pseudomonas aeruginosa lpxa inhibitors using pharmacophore-based approach

Multidrug resistance in Pseudomonas aeruginosa is a noticeable and ongoing major obstacle for inhibitor design. In P. aeruginosa, uridine diphosphate N-acetylglucosamine (UDP-GlcNAc) acetyltransferase (PaLpxA) is an essential enzyme of lipid A biosynthesis and an attractive drug target. PaLpxA is a homotrimer, and the binding pocket for its substrate, UDP-GlcNAc, is positioned between the monomer A–monomer B interface. The uracil moiety binds at one monomer A, the GlcNAc moiety binds at another monomer B, and a diphosphate form bonds with both monomers. The catalytic residues are conserved and display a similar catalytic mechanism across orthologs, but some distinctions exist between pocket sizes, residue differences, substrate positioning and specificity. The analysis of diversified pockets, volumes, and ligand positions was determined between orthologues that could aid in selective inhibitor development. Thenceforth, a complex-based pharmacophore model was generated and subjected to virtual screening to identify compounds with similar pharmacophoric properties. Docking and general Born-volume integral (GBVI) studies demonstrated 10 best lead compounds with selective inhibition properties with essential residues in the pocket. For biological access, these scaffolds complied with the Lipinski rule, no toxicity and drug likeness properties, and were considered as lead compounds. Hence, these scaffolds could be helpful for the development of potential selective PaLpxA inhibitors. © 2020 by the authors. Licensee MDPI, Basel, Switzerland.National Natural Science Foundation of China, NSFC: 31171209, 31071152Funding: This research was funded by the National Natural Science Foundation of China (grant numbers: 31071152 and 31171209) to WG

Direct synthesis of 5-arylethynyl-1,2,4-triazines via direct CH-functionalization

An efficient synthetic approach towards 5-arylethynyl-1,2,4-triazines via direct C-H-functionalization of 5-H-1,2,4-triazines in reaction with lithium acetylenes is reported

Reaction of 3-(Pyridin-2-yl)-1,2,4-triazine-5-carbonitriles with 2-Amino-4-aryl-1,3-oxazoles in Anhydrous Medium

Abstract: We previously reported the solvent-free reaction of 5-aryl-3-(pyridin-2-yl)-1,2,4-triazine-5-carbo-nitriles with 2-amino-4-aryl-1,3-oxazoles, which afforded 4,5-diaryl-3-hydroxy-2,2′-bipyridine-6-carbonitriles. Similar reaction in anhydrous medium led to the formation of two products, previously described 4,5-diaryl-3-hydroxy-2,2′-bipyridine-6-carbonitriles (up to 44%) and 4,5-diaryl-2,2′-bipyridine-6-carbonitriles (up to 32%). © 2023, The Author(s).Council on grants of the President of the Russian Federation: MK-320.2021.1.3This study was financially supported by the Council for Grants at the President of the Russian Federation (project no. MK-320.2021.1.3)

Synthesis of water-soluble gadolinium(iii) complexes based on 5-aryl-2,2'-bipyridine with a DTTA residue in position C6'

Two new Gd(III) complexes based on 5-aryl-2,2'-bipyridines with the DTTA residue at C6' position were obtained. Primary photophysical properties of new chelates have been studied. The resulting complexes are of interest by potential using, e.g., as contrast reagents for magnetic resonance imaging (MRI). © 2021 Author(s).Ministry of Education and Science of the Russian Federation, Minobrnauka, (075-15-2020-777)This work was supported by the Ministry of Science and Higher Education of the Russian Federation, Grant # 075-15-2020-77

Molecular insight into isoform specific inhibition of PI3K-α and PKC-η with dietary agents through an ensemble pharmacophore and docking studies

Dietary compounds play an important role in the prevention and treatment of many cancers, although their specific molecular mechanism is not yet known. In the present study, thirty dietary agents were analyzed on nine drug targets through in silico studies. However, nine dietary scaffolds, such as silibinin, flavopiridol, oleandrin, ursolic acid, α-boswellic acid, β-boswellic acid, triterpenoid, guggulsterone, and oleanolic acid potentially bound to the cavity of PI3K-α, PKC-η, H-Ras, and Ras with the highest binding energy. Particularly, the compounds silibinin and flavopiridol have been shown to have broad spectrum anticancer activity. Interestingly, flavopiridol was embedded in the pockets of PI3K-α and PKC-η as bound crystal inhibitors in two different conformations and showed significant interactions with ATP binding pocket residues. However, complex-based pharmacophore modeling achieved two vital pharmacophoric features namely, two H-bond acceptors for PI3K-α, while three are hydrophobic, one cat-donor and one H-bond donor and acceptor for PKC-η, respectively. The database screening with the ChemBridge core library explored potential hits on a valid pharmacophore query. Therefore, to optimize perspective lead compounds from the hits, which were subjected to various constraints such as docking, MM/GBVI, Lipinski rule of five, ADMET and toxicity properties. Henceforth, the top ligands were sorted out and examined for vital interactions with key residues, arguably the top three promising lead compounds for PI3K-α, while seven for PKC-η, exhibiting binding energy from − 11.5 to − 8.5 kcal mol−1. Therefore, these scaffolds could be helpful in the development of novel class of effective anticancer agents. © 2021, The Author(s).We are grateful to the National Natural Science Foundation of China (grant numbers: 31071152 and 31171209) for providing research fund to WG

Robotic surgery of kidney cancer

The development, advancement and clinical integration of robotic technology in surgery continue at a staggering pace. In no other discipline has this rapid evolution occurred to a greater degree than in urology. Although radical prostatectomy has grown to become the prototypical application for the robot, the role of the robot in renal surgery remains controversial. Herein we review some literature and presented own data on use of the robotic system da Vinci for treatment of cancer kidney. Advantages of use this technique in comparison with traditional operations are proved.Развитие, продвижение и клиническая реализация роботизированных технологий продолжается нестабильным темпом в разных разделах хирургии. Ни в какой другой дисциплине нет более интенсивного развития роботической хирургии, нем в урологии. Хотя радикальная простатэктомия достаточно изучена для того чтобы назвать ее как формирующаяся, роль робота в хирургии почки остается спорной. Нами проведен анализ некоторых литературных источников и представлены собственные данные по использованию роботизированной системы da Vinci для лечения рака почки. Обоснованы преимущества использования данной методики в сравнении с традиционными операциями

The synthesis of 6-phenoxyphenylamino-2,2'-bipyridines as new fluorophores

New alpha-arylamino-substituted 2,2'-bipyridine type ligands are prepared. © 2019 Author(s)

Asymmetrically Functionalized 1,3-Di(2-pyridyl)benzenes: Synthesis and Photophysical Studies

A convenient synthetic approach to asymmetrically functionalized 1,3-di(2-pyridyl)benzenes starting from 3-(3-bromophenyl)-1,2,4-triazines using sequential aza-Diels–Alder reactions and Stille cross-coupling is reported. Photophysical properties of the obtained compounds are studied. © 2021, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.This work was supported by Russian Science Foundation (Grant № 19-73-10144) and Grants Council of the President of the Russian Federation (no. NSh-2700.2020.3). No other sources of funding were involved

The Synthesis of 6-Phenoxyphenylamino-2,2'-Bipyridines as New Fluorophores

This work was supported by the Russian Science Foundation (Ref. № 18-73-10119)