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Source: Molecules

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Total 981 results found since Jan 2013.

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 3287: Production and Analysis of the Physicochemical Properties of the Pyrolytic Oil Obtained from Pyrolysis of Different Thermoplastics and Plastic Mixtures
es Bruno The constant search for the proper management of non-degradable waste in conjunction with the circular economy makes the thermal pyrolysis of plastics an important technique for obtaining products with industrial interest. The present study aims to produce pyrolytic oil from thermoplastics and their different mixtures in order to determine the best performance between these and different mixtures, as well as to characterize the liquid fraction obtained to analyze its use based on said properties. This was carried out in a batch type reactor at a temperature of 400 °C for both individual plastics an...
Source: Molecules - May 20, 2022 Category: Chemistry Authors: Paul Palmay Carla Haro Iv án Huacho Diego Barzallo Joan Carles Bruno Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3280: In Search of Synergistic Insect Repellents: Modeling of Muscarinic GPCR Interactions with Classical and Bitopic Photoactive Ligands
Nowak Insect vector-borne diseases pose serious health problems, so there is a high demand for efficient molecules that could reduce transmission. Using molecular docking and molecular dynamics (MD) simulation, we studied a series of compounds acting on human and insect muscarinic acetylcholine receptors (mAChRs), a novel target of synergistic agents in pest control. We characterized early conformational changes of human M1 and fruit fly type-A mAChR G protein-coupled receptors (GPCRs) in response to DEET, IR3535, and muscarine binding based on the MD analysis of the activation microswitches known to form the signal tr...
Source: Molecules - May 20, 2022 Category: Chemistry Authors: Beata Niklas Bruno Lapied Wieslaw Nowak Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3278: Spectroscopic Characterization of 3-Aminoisoxazole, a Prebiotic Precursor of Ribonucleotides
istina Puzzarini The processes and reactions that led to the formation of the first biomolecules on Earth play a key role in the highly debated theme of the origin of life. Whether the first chemical building blocks were generated on Earth (endogenous synthesis) or brought from space (exogenous delivery) is still unanswered. The detection of complex organic molecules in the interstellar medium provides valuable support to the latter hypothesis. To gather more insight, here we provide the astronomers with accurate rotational frequencies to guide the interstellar search of 3-aminoisoxazole, which has been recently envisa...
Source: Molecules - May 20, 2022 Category: Chemistry Authors: Alessio Melli Mattia Melosso Kevin G. Lengsfeld Luca Bizzocchi V íctor M. Rivilla Luca Dore Vincenzo Barone Jens-Uwe Grabow Cristina Puzzarini Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3249: Microarray Analysis of the Genomic Effect of Eugenol on Methicillin-Resistant Staphylococcus aureus
This study enables us to examine complete global transcriptomic responses in MRSA when challenged with eugenol. It reveals novel information with the potential to further benefit the exploratory quest for novel targets against this pathogen, with a view to the development of efficacious antimicrobial agents for the treatment of associated infections.
Source: Molecules - May 19, 2022 Category: Chemistry Authors: Ayuba Sunday Buru Vasantha Kumari Neela Kavitha Mohandas Mallikarjuna Rao Pichika Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3222: Determination of Anti-Alzheimer & rsquo;s Disease Activity of Selected Plant Ingredients
This study also aims to highlight species with assessed efficacy, usable plant parts and the most active plant components in order to identify species and compounds of interest for further study. Future research directions are suggested and recommendations made to expand the use of medicinal plants, their formulations and plant-derived active compounds to prevent, mitigate and treat Alzheimer’s disease.
Source: Molecules - May 18, 2022 Category: Chemistry Authors: Tomasz Tuzimski Anna Petruczynik Tags: Review Source Type: research

Molecules, Vol. 27, Pages 3164: Biotransformation of Phytosterols into Androstenedione & mdash;A Technological Prospecting Study
Molecules, Vol. 27, Pages 3164: Biotransformation of Phytosterols into Androstenedione—A Technological Prospecting Study Molecules doi: 10.3390/molecules27103164 Authors: Victor Oliveira Nunes Nathália de Castro Vanzellotti Jully Lacerda Fraga Fernando Luiz Pellegrini Pessoa Tatiana Felix Ferreira Priscilla Filomena Fonseca Amaral Androstenedione (AD) is a key intermediate in the body’s steroid metabolism, used as a precursor for several steroid substances, such as testosterone, estradiol, ethinyl estradiol, testolactone, progesterone, cortisone, cortisol, prednisone, and predniso...
Source: Molecules - May 15, 2022 Category: Chemistry Authors: Victor Oliveira Nunes Nath ália de Castro Vanzellotti Jully Lacerda Fraga Fernando Luiz Pellegrini Pessoa Tatiana Felix Ferreira Priscilla Filomena Fonseca Amaral Tags: Review Source Type: research

Molecules, Vol. 27, Pages 3131: Mucuna pruriens Seed Aqueous Extract Improved Neuroprotective and Acetylcholinesterase Inhibitory Effects Compared with Synthetic L-Dopa
rong Kw.hao L-dopa, a dopaminergic agonist, is the gold standard for the treatment of Parkinson’s disease. However, due to the long-term toxicity and adverse effects of using L-dopa as the first-line therapy for Parkinson’s disease, a search for alternative medications is an important current challenge. Traditional Ayurvedic medicine has suggested the use of Mucuna pruriens Linn. (Fabaceae) as an anti-Parkinson’s agent. The present study aimed to quantify the amount of L-dopa in M. pruriens seed extract by HPLC analysis. The cytotoxicity and neuroprotective properties of M. pru...
Source: Molecules - May 13, 2022 Category: Chemistry Authors: Narisa Kamkaen Chuda Chittasupho Suwanna Vorarat Sarin Tadtong Watoo Phrompittayarat Siriporn Okonogi Pakakrong Kwankhao Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3104: Exploring Natural Product Activity and Species Source Candidates for Hunting ABCB1 Transporter Inhibitors: An In Silico Drug Discovery Study
oustafa Paul W. Paré Mohamed-Elamir F. Hegazy The P-glycoprotein (P-gp/ABCB1) is responsible for a xenobiotic efflux pump that shackles intracellular drug accumulation. Additionally, it is included in the dud of considerable antiviral and anticancer chemotherapies because of the multidrug resistance (MDR) phenomenon. In the search for prospective anticancer drugs that inhibit the ABCB1 transporter, the Natural Product Activity and Species Source (NPASS) database, containing >35,000 molecules, was explored for identifying ABCB1 inhibitors. The performance of AutoDock4.2.6 software to anticipate ABCB1 doc...
Source: Molecules - May 12, 2022 Category: Chemistry Authors: Mahmoud A. A. Ibrahim Khlood A. A. Abdeljawaad Alaa H. M. Abdelrahman Laila A. Jaragh-Alhadad Hesham Farouk Oraby Eslam B. Elkaeed Gamal A. H. Mekhemer Gamal A. Gabr Ahmed M. Shawky Peter A. Sidhom Mahmoud E. S. Soliman Mahmoud F. Moustafa Paul W. Par é Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3099: The Signaling Pathways and Targets of Natural Compounds from Traditional Chinese Medicine in Treating Ischemic Stroke
This study aims to update and summarize the signaling pathways and targets of natural compounds in the treatment of IS, and provide a base of information for the future development of effective treatments for IS.
Source: Molecules - May 12, 2022 Category: Chemistry Authors: Xing-Hua Li Feng-Ting Yin Xiao-Hang Zhou Ai-Hua Zhang Hui Sun Guang-Li Yan Xi-Jun Wang Tags: Review Source Type: research

Molecules, Vol. 27, Pages 3054: Plant-Derived Natural Products as Lead Agents against Common Respiratory Diseases
eji Never has the world been more challenged by respiratory diseases (RDs) than it has witnessed in the last few decades. This is evident in the plethora of acute and chronic respiratory conditions, ranging from asthma and chronic obstructive pulmonary disease (COPD) to multidrug-resistant tuberculosis, pneumonia, influenza, and more recently, the novel coronavirus (COVID-19) disease. Unfortunately, the emergence of drug-resistant strains of pathogens, drug toxicity and side effects are drawbacks to effective chemotherapeutic management of RDs; hence, our focus on natural sources because of their unique chemical divers...
Source: Molecules - May 10, 2022 Category: Chemistry Authors: Ayodeji Oluwabunmi Oriola Adebola Omowunmi Oyedeji Tags: Review Source Type: research

Molecules, Vol. 27, Pages 3041: Accelerating AutoDock Vina with GPUs
ng Jiansheng Wu AutoDock Vina is one of the most popular molecular docking tools. In the latest benchmark CASF-2016 for comparative assessment of scoring functions, AutoDock Vina won the best docking power among all the docking tools. Modern drug discovery is facing a common scenario of large virtual screening of drug hits from huge compound databases. Due to the seriality characteristic of the AutoDock Vina algorithm, there is no successful report on its parallel acceleration with GPUs. Current acceleration of AutoDock Vina typically relies on the stack of computing power as well as the allocation of resource and ta...
Source: Molecules - May 9, 2022 Category: Chemistry Authors: Shidi Tang Ruiqi Chen Mengru Lin Qingde Lin Yanxiang Zhu Ji Ding Haifeng Hu Ming Ling Jiansheng Wu Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3036: A Review on Mechanistic Insight of Plant Derived Anticancer Bioactive Phytocompounds and Their Structure Activity Relationship
Al-Hossain Fukase Cancer is a disorder that rigorously affects the human population worldwide. There is a steady demand for new remedies to both treat and prevent this life-threatening sickness due to toxicities, drug resistance and therapeutic failures in current conventional therapies. Researchers around the world are drawing their attention towards compounds of natural origin. For decades, human beings have been using the flora of the world as a source of cancer chemotherapeutic agents. Currently, clinically approved anticancer compounds are vincristine, vinblastine, taxanes, and podophyllotoxin, all of which com...
Source: Molecules - May 9, 2022 Category: Chemistry Authors: Mazumder Aktar Roy Biswas Hossain Sarkar Bachar Ahmed Monjur-Al-Hossain Fukase Tags: Review Source Type: research

Molecules, Vol. 27, Pages 3024: Towards Asymmetrical Methylene Blue Analogues: Synthesis and Reactivity of 3-N & prime;-Arylaminophenothiazines
Molecules, Vol. 27, Pages 3024: Towards Asymmetrical Methylene Blue Analogues: Synthesis and Reactivity of 3-N′-Arylaminophenothiazines Molecules doi: 10.3390/molecules27093024 Authors: Alena Khadieva Mansur Rayanov Ksenia Shibaeva Alexandr Piskunov Pavel Padnya Ivan Stoikov The search for new ways to obtain analogues of the well-known Methylene Blue dye is an important synthetic task. Herein, we proposed and developed an approach to the synthesis of 3-N′-arylaminophenothiazines and asymmetrical 3,7-di(N′-arylamino)phenothiazines. This approach included the optimizati...
Source: Molecules - May 8, 2022 Category: Chemistry Authors: Alena Khadieva Mansur Rayanov Ksenia Shibaeva Alexandr Piskunov Pavel Padnya Ivan Stoikov Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3021: Identifying Protein Features and Pathways Responsible for Toxicity Using Machine Learning and Tox21: Implications for Predictive Toxicology
In this study, we construct a computational pipeline using machine learning models for predicting the most important protein features responsible for the toxicity of compounds taken from the Tox21 dataset that is implemented within the multiscale Computational Analysis of Novel Drug Opportunities (CANDO) therapeutic discovery platform. Tox21 is a highly imbalanced dataset consisting of twelve in vitro assays, seven from the nuclear receptor (NR) signaling pathway and five from the stress response (SR) pathway, for more than 10,000 compounds. For the machine learning model, we employed a random forest with the combination o...
Source: Molecules - May 8, 2022 Category: Chemistry Authors: Lama Moukheiber William Mangione Mira Moukheiber Saeed Maleki Zackary Falls Mingchen Gao Ram Samudrala Tags: Article Source Type: research