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Molecules, Vol. 26, Pages 5451: Azocalix4arene-Rhodamine Supramolecular Hypoxia-Sensitive Systems: A Search for the Best Calixarene Hosts and Rhodamine Guests
va Igor Antipin A potential hypoxia-sensitive system host-guest complex of three calixarenes (including two with four anionic carboxyl and sulphonate azo fragments on the upper rim and a newly synthesized bis-azo adduct of calixarene in the cone configuration with azo fragments on the lower rim with the most widespread cationic and zwitterionic rhodamine dyes (123, 6G and B)) was studied using UV-VIS spectrometry and fluorescence as well as 1D and 2D NMR techniques. It was found that all three calixarenes form a complex with rhodamine dyes with a 1:1 composition. The association constants of calixarene-dye complexes ...
Source: Molecules - September 7, 2021 Category: Chemistry Authors: Diana Mironova Vladimir Burilov Farida Galieva Mohamed Ali Mohamed Khalifa Sofia Kleshnina Alsu Gazalieva Ramil Nugmanov Svetlana Solovieva Igor Antipin Tags: Article Source Type: research

Molecules, Vol. 26, Pages 6428: In Search of the Perfect Triple BB Bond: Mechanical Tuning of the Host Molecular Trap for the Triple Bond B ≡B Fragment
Molecules, Vol. 26, Pages 6428: In Search of the Perfect Triple BB Bond: Mechanical Tuning of the Host Molecular Trap for the Triple Bond B≡B Fragment Molecules doi: 10.3390/molecules26216428 Authors: Shmuel Zilberg Michael Zinigrad The coordination of the B2 fragment by two σ-donor ligands L: could lead to a diboryne compound with a formal triple bond L:→B≡B←:L. σ-Type coordination L:→B leads to an excess of electrons around the B2 central fragment, whereas π-back-donation from the B≡B moiety to ligand L has a compensation effect. Coordination of the σ-donor and π-acceptor ligand is accompanied ...
Source: Molecules - October 25, 2021 Category: Chemistry Authors: Shmuel Zilberg Michael Zinigrad Tags: Article Source Type: research

Molecules, Vol. 26, Pages 7584: Virtual Screening in Search for a Chemical Probe for Angiotensin-Converting Enzyme 2 (ACE2)
M. Volochnyuk We elaborate new models for ACE and ACE2 receptors with an excellent prediction power compared to previous models. We propose promising workflows for working with huge compound collections, thereby enabling us to discover optimized protocols for virtual screening management. The efficacy of elaborated roadmaps is demonstrated through the cost-effective molecular docking of 1.4 billion compounds. Savings of up to 10-fold in CPU time are demonstrated. These developments allowed us to evaluate ACE2/ACE selectivity in silico, which is a crucial checkpoint for developing chemical probes for ACE2.
Source: Molecules - December 14, 2021 Category: Chemistry Authors: Iryna O. Kravets Dmytro V. Dudenko Alexander E. Pashenko Tatiana A. Borisova Ganna M. Tolstanova Sergey V. Ryabukhin Dmitriy M. Volochnyuk Tags: Article Source Type: research

Molecules, Vol. 26, Pages 7599: In Search of Small Molecules That Selectively Inhibit MBOAT4
trick G. Harran Ghrelin is a 28-residue peptide hormone produced by stomach P/D1 cells located in oxyntic glands of the fundus mucosa. Post-translational octanoylation of its Ser-3 residue, catalyzed by MBOAT4 (aka ghrelin O-acyl transferase (GOAT)), is essential for the binding of the hormone to its receptor in target tissues. Physiological roles of acyl ghrelin include the regulation of food intake, growth hormone secretion from the pituitary, and inhibition of insulin secretion from the pancreas. Here, we describe a medicinal chemistry campaign that led to the identification of small lipopeptidomimetics that inhibit...
Source: Molecules - December 15, 2021 Category: Chemistry Authors: Emily S. Murzinski Ishika Saha Hui Ding David Strugatsky Ryan A. Hollibaugh Haixia Liu Peter Tontonoz Patrick G. Harran Tags: Article Source Type: research

Molecules, Vol. 27, Pages 644: trans-Dichloro(triphenylarsino)(N,N-dialkylamino)platinum(II) Complexes: In Search of New Scaffolds to Circumvent Cisplatin Resistance
lla Dalla Via The high incidence of the resistance phenomenon represents one of the most important limitations to the clinical usefulness of cisplatin as an anticancer drug. Notwithstanding the considerable efforts to solve this problem, the circumvention of cisplatin resistance remains a challenge in the treatment of cancer. In this work, the synthesis and characterization of two trans-dichloro(triphenylarsino)(N,N-dialkylamino)platinum(II) complexes (1 and 2) were described. The trypan blue exclusion assay demonstrated an interesting antiproliferative effect for complex 1 in ovarian carcinoma-resistant cells, A2780ci...
Source: Molecules - January 19, 2022 Category: Chemistry Authors: Mariafrancesca Hyeraci Laura Agnarelli Luca Labella Fabio Marchetti Maria Luisa Di Di Paolo Simona Samaritani Lisa Dalla Dalla Via Tags: Communication Source Type: research

Molecules, Vol. 27, Pages 1740: Virtual Screening of Natural Chemical Databases to Search for Potential ACE2 Inhibitors
In this study, structure- and property-based virtual screening methods were combined to filter natural product databases from ChemDiv, TargetMol, and InterBioScreen to find potential ACE2 inhibitors. The binding affinity between protein and ligands was predicted using both Glide SP and XP scoring functions and the MM-GBSA method. ADME properties were also calculated to evaluate chemical drug-likeness. Then, molecular dynamics (MD) simulations were performed to further explore the binding modes between the highest-potential compounds and ACE2. Results showed that the compounds 154-23-4 and STOCK1N-07141 possess potential AC...
Source: Molecules - March 7, 2022 Category: Chemistry Authors: Huiping Yao Tags: Article Source Type: research

Molecules, Vol. 27, Pages 2929: Conducting the RBD of SARS-CoV-2 Omicron Variant with Phytoconstituents from Euphorbia dendroides to Repudiate the Binding of Spike Glycoprotein Using Computational Molecular Search and Simulation Approach
Conclusion: It is foreseeable that these results provide a novel intellectual contribution in light of the decreasing prevalence of SARS-CoV-2 B.1.1.529 and could be a good addition to the therapeutic protocol.
Source: Molecules - May 4, 2022 Category: Chemistry Authors: Heba Ali Hassan Ahmed R. Hassan Eslam A.R. Mohamed Ahmad Al-Khdhairawi Alaa Karkashan Roba Attar Khaled S. Allemailem Waleed Al Abdulmonem Kuniyoshi Shimizu Iman A. M. Abdel-Rahman Ahmed E. Allam Tags: Article Source Type: research

Molecules, Vol. 27, Pages 2930: Modulation of the MOP Receptor ( & mu; Opioid Receptor) by Imidazo1,2-aimidazole-5,6-Diones: In Search of the Elucidation of the Mechanism of Action
Molecules, Vol. 27, Pages 2930: Modulation of the MOP Receptor (μ Opioid Receptor) by Imidazo[1,2-a]imidazole-5,6-Diones: In Search of the Elucidation of the Mechanism of Action Molecules doi: 10.3390/molecules27092930 Authors: Dominik Straszak Agata Siwek Monika Głuch-Lutwin Barbara Mordyl Marcin Kołaczkowski Aldona Pietrzak Mansur Rahnama-Hezavah Bartłomiej Drop Dariusz Matosiuk The μ-opioid receptors belong to the family of G protein-coupled receptors (GPCRs), and their activation triggers a cascade of intracellular relays with the final effect of analgesia. Classical agonist...
Source: Molecules - May 4, 2022 Category: Chemistry Authors: Dominik Straszak Agata Siwek Monika G łuch-Lutwin Barbara Mordyl Marcin Ko łaczkowski Aldona Pietrzak Mansur Rahnama-Hezavah Bart łomiej Drop Dariusz Matosiuk Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3350: Diclofenac Ion Hydration: Experimental and Theoretical Search for Anion Pairs
Vener Self-assembly of organic ions in aqueous solutions is a hot topic at the present time, and substances that are well-soluble in water are usually studied. In this work, aqueous solutions of sodium diclofenac are investigated, which, like most medicinal compounds, is poorly soluble in water. Classical MD modeling of an aqueous solution of diclofenac sodium showed equilibrium between the hydrated anion and the hydrated dimer of the diclofenac anion. The assignment and interpretation of the bands in the UV, NIR, and IR spectra are based on DFT calculations in the discrete-continuum approximation. It has been shown...
Source: Molecules - May 23, 2022 Category: Chemistry Authors: Shishkina Ksenofontov Penkov Vener Tags: Article Source Type: research

Molecules, Vol. 27, Pages 4887: In Silico Screening of Quorum Sensing Inhibitor Candidates Obtained by Chemical Similarity Search
n Lee Quorum sensing (QS) is a bacterial communication using signal molecules, by which they sense population density of their own species, leading to group behavior such as biofilm formation and virulence. Autoinducer-2 (AI2) is a QS signal molecule universally used by both gram-positive and gram-negative bacteria. Inhibition of QS mediated by AI2 is important for various practical applications, including prevention of gum-disease caused by biofilm formation of oral bacteria. In this research, molecular docking and molecular dynamics (MD) simulations were performed for molecules that are chemically similar to known AI...
Source: Molecules - July 30, 2022 Category: Chemistry Authors: Sharath Belenahalli Shekarappa Hrvoje Rimac Julian Lee Tags: Article Source Type: research

Molecules, Vol. 27, Pages 5400: In Vitro Evaluation of In Silico Screening Approaches in Search for Selective ACE2 Binding Chemical Probes
s Horvath Gilles Marcou Sergey V. Ryabukhin Alexandre Varnek New models for ACE2 receptor binding, based on QSAR and docking algorithms were developed, using XRD structural data and ChEMBL 26 database hits as training sets. The selectivity of the potential ACE2-binding ligands towards Neprilysin (NEP) and ACE was evaluated. The Enamine screening collection (3.2 million compounds) was virtually screened according to the above models, in order to find possible ACE2-chemical probes, useful for the study of SARS-CoV2-induced neurological disorders. An enzymology inhibition assay for ACE2 was optimized, and the combin...
Source: Molecules - August 24, 2022 Category: Chemistry Authors: Alexey V. Rayevsky Andrii S. Poturai Iryna O. Kravets Alexander E. Pashenko Tatiana A. Borisova Ganna M. Tolstanova Dmitriy M. Volochnyuk Petro O. Borysko Olga B. Vadzyuk Diana O. Alieksieieva Yuliana Zabolotna Olga Klimchuk Dragos Horvath Gilles Marcou S Tags: Article Source Type: research

Molecules, Vol. 27, Pages 6357: Optimization and Identification of Single Mutation in Hemoglobin Variants with 2,2,2 Trifluoroethanol Modified Digestion Method and Nano & minus;LC Coupled MALDI MS/MS
Conclusion: All of the mutations were identified using a bottom−up non−target approach. Therefore, a sensitive, robust and reproducible method was developed to identify single substitution mutations in the Hb variants from the sequence of the entire globin chains. Biological Significance: Over 330,000 infants are born annually with hemoglobinopathies and it is the major cause of morbidity and mortality in early childhood. Hb variants generally arise due to point mutation in the globin chains. There is high sequence homology between normal Hb and Hb variant chains. Due to this high homology betwe...
Source: Molecules - September 26, 2022 Category: Chemistry Authors: Pushpanjali Dasauni Nirpendra Singh Varun Chhabra Manoranjan Mahapatra Renu Saxena Suman Kundu Tags: Article Source Type: research

Molecules, Vol. 27, Pages 7336: Homology Modeling and Molecular Dynamics-Driven Search for Natural Inhibitors That Universally Target Receptor-Binding Domain of Spike Glycoprotein in SARS-CoV-2 Variants
Julia Saloni The rapid spread of SARS-CoV-2 required immediate actions to control the transmission of the virus and minimize its impact on humanity. An extensive mutation rate of this viral genome contributes to the virus’ ability to quickly adapt to environmental changes, impacts transmissibility and antigenicity, and may facilitate immune escape. Therefore, it is of great interest for researchers working in vaccine development and drug design to consider the impact of mutations on virus-drug interactions. Here, we propose a multitarget drug discovery pipeline for identifying potential drug candidates w...
Source: Molecules - October 28, 2022 Category: Chemistry Authors: Olha Ovchynnykova Karina Kapusta Natalia Sizochenko Kostyantyn M. Sukhyy Wojciech Kolodziejczyk Glake A. Hill Julia Saloni Tags: Article Source Type: research

Molecules, Vol. 27, Pages 8938: The Development of Pharmacophore Models for the Search of New Natural Inhibitors of SARS-CoV-2 Spike RBD & ndash;ACE2 Binding Interface
Molecules, Vol. 27, Pages 8938: The Development of Pharmacophore Models for the Search of New Natural Inhibitors of SARS-CoV-2 Spike RBD–ACE2 Binding Interface Molecules doi: 10.3390/molecules27248938 Authors: Semenov Krivdin To date, some succeeding variants of SARS-CoV-2 have become more contagious. This virus is known to enter human cells by binding the receptor-binding domain (RBD) of spike protein with the angiotensin-converting enzyme 2 (ACE2), the latter being a membrane protein that regulates the renin–angiotensin system. Since the host cell receptor plays a critical role in vira...
Source: Molecules - December 15, 2022 Category: Chemistry Authors: Semenov Krivdin Tags: Article Source Type: research

Molecules, Vol. 28, Pages 324: Experiences and Perspectives of GC-MS Application for the Search of Low Molecular Weight Discriminants of Schizophrenia
r Nosyrev Schizophrenia is one of the most severe chronic mental disorders that is currently diagnosed and categorized through subjective clinical assessment of complex symptoms. At present, there is a recognized need for an objective, unbiased clinical test for schizophrenia diagnosis at an early stage and categorization of the disease. This can be achieved by assaying low-molecular-weight biomarkers of the disease. Here we give an overview of previously conducted research on the discovery of biomarkers of schizophrenia and focus on the studies implemented with the use of GC-MS and the least invasiveness of biological...
Source: Molecules - December 31, 2022 Category: Chemistry Authors: Natalia Porozova Elena Danilova Igor Senshinov Andreas Tsakalof Alexander Nosyrev Tags: Review Source Type: research