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Total 981 results found since Jan 2013.

Molecules, Vol. 27, Pages 4020: Design of SARS-CoV-2 Main Protease Inhibitors Using Artificial Intelligence and Molecular Dynamic Simulations
Solov’yov Drug design is a time-consuming and cumbersome process due to the vast search space of drug-like molecules and the difficulty of investigating atomic and electronic interactions. The present paper proposes a computational drug design workflow that combines artificial intelligence (AI) methods, i.e., an evolutionary algorithm and artificial neural network model, and molecular dynamics (MD) simulations to design and evaluate potential drug candidates. For the purpose of illustration, the proposed workflow was applied to design drug candidates against the main protease of severe acute respiratory syndrome cor...
Source: Molecules - June 22, 2022 Category: Chemistry Authors: Lars Elend Luise Jacobsen Tim Cofala Jonas Prellberg Thomas Teusch Oliver Kramer Ilia A. Solov ’yov Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3975: Synthesis, Crystal Structures, Lipophilic Properties and Antimicrobial Activity of 5-Pyridylmethylidene-3-rhodanine-carboxyalkyl Acids Derivatives
aldemar Tejchman The constant increase in the resistance of pathogenic bacteria to the commonly used drugs so far makes it necessary to search for new substances with antibacterial activity. Taking up this challenge, we obtained a series of rhodanine-3-carboxyalkyl acid derivatives containing 2- or 3- or 4-pyridinyl moiety at the C-5 position. These compounds were tested for their antibacterial and antifungal activities. They showed activity against Gram-positive bacteria while they were inactive against Gram-negative bacteria and yeast. In order to explain the relationship between the activity of the compounds and the...
Source: Molecules - June 21, 2022 Category: Chemistry Authors: Ewa Żesławska Robert Zakrzewski Arkadiusz Nowicki Izabela Korona-G łowniak Anton ín Lyčka Agnieszka Kania Krzysztof Kazimierz Zborowski Piotr Suder Agnieszka Sk órska-Stania Waldemar Tejchman Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3888: Discovery of Novel Coumarin Derivatives as Potential Dual Inhibitors against & alpha;-Glucosidase and & alpha;-Amylase for the Management of Post-Prandial Hyperglycemia via Molecular Modelling Approaches
Molecules, Vol. 27, Pages 3888: Discovery of Novel Coumarin Derivatives as Potential Dual Inhibitors against α-Glucosidase and α-Amylase for the Management of Post-Prandial Hyperglycemia via Molecular Modelling Approaches Molecules doi: 10.3390/molecules27123888 Authors: Shashank M. Patil Reshma Mary Martiz A. M. Satish Abdullah M. Shbeer Mohammed Ageel Mohammed Al-Ghorbani Lakshmi Ranganatha V. Saravanan Parameswaran Ramith Ramu Coumarin derivatives are proven for their therapeutic uses in several human diseases and disorders such as inflammation, neurodegenerative disorders, ca...
Source: Molecules - June 17, 2022 Category: Chemistry Authors: Shashank M. Patil Reshma Mary Martiz A. M. Satish Abdullah M. Shbeer Mohammed Ageel Mohammed Al-Ghorbani Lakshmi Ranganatha V. Saravanan Parameswaran Ramith Ramu Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3872: Anticancer Cytotoxic Activity of Bispidine Derivatives Associated with the Increasing Catabolism of Polyamines
i Dmitry D. Zhdanov Polyamine (PA) catabolism is often reduced in cancer cells. The activation of this metabolic pathway produces cytotoxic substances that might cause apoptosis in cancer cells. Chemical compounds able to restore the level of PA catabolism in tumors could become potential antineoplastic agents. The search for activators of PA catabolism among bicyclononan-9-ones is a promising strategy for drug development. The aim of the study was to evaluate the biological activity of new 3,7-diazabicyclo[3.3.1]nonan-9-one derivatives that have antiproliferative properties by accelerating PA catabolism. Eight bispi...
Source: Molecules - June 16, 2022 Category: Chemistry Authors: Ekaterina V. Neborak Altynay B. Kaldybayeva Lylia Bey Aigul Y. Malmakova Anna S. Tveritinova Abdullah Hilal Valentina K. Yu Maria V. Ploskonos Marina V. Komarova Enzo Agostinelli Dmitry D. Zhdanov Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3866: Repositioning of Quinazolinedione-Based Compounds on Soluble Epoxide Hydrolase (sEH) through 3D Structure-Based Pharmacophore Model-Driven Investigation
runo Giuseppe Bifulco The development of new bioactive compounds represents one of the main purposes of the drug discovery process. Various tools can be employed to identify new drug candidates against pharmacologically relevant biological targets, and the search for new approaches and methodologies often represents a critical issue. In this context, in silico drug repositioning procedures are required even more in order to re-evaluate compounds that already showed poor biological results against a specific biological target. 3D structure-based pharmacophoric models, usually built for specific targets to accelerate t...
Source: Molecules - June 16, 2022 Category: Chemistry Authors: Erica Gazzillo Stefania Terracciano Dafne Ruggiero Marianna Potenza Maria Giovanna Chini Gianluigi Lauro Katrin Fischer Robert Klaus Hofstetter Assunta Giordano Oliver Werz Ines Bruno Giuseppe Bifulco Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3825: Discovery of GSK3 & beta; Inhibitors through In Silico Prediction-and-Experiment Cycling Strategy, and Biological Evaluation
In this study, strong inhibitors designed to inhibit the GSK3β enzyme were discovered through SBVS. Our study provides structural insights into the binding mode of the inhibitors for further lead optimization.
Source: Molecules - June 14, 2022 Category: Chemistry Authors: Yuno Lee Sae-Bom Yoon Hyowon Hong Hyun Young Kim Daeyoung Jung Byoung-San Moon Woo-Kyu Park Sunkyung Lee Hyukjin Kwon Jihyeong Park Heeyeong Cho Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3762: In Vitro Phytobiological Investigation of Bioactive Secondary Metabolites from the Malus domestica-Derived Endophytic Fungus Aspergillus tubingensis Strain AN103
In this study, 25 endophytic fungal isolates associated with Malus domestica were isolated, grown, and fermented on a solid rice medium. Subsequently, their ethyl acetate crude extracts were pretested for biological activity. One endophytic fungal isolate demonstrated the highest activity and was chosen for further investigation. Based on its phenotypic, ITS ribosomal gene sequences, and phylogenetic characterization, this isolate was identified as Aspergillus tubingensis strain AN103 with the accession number (KR184138). Chemical investigations of its fermented cultures yielded four compounds: Pyranonigrin A ...
Source: Molecules - June 11, 2022 Category: Chemistry Authors: Hassan Mohamed Weaam Ebrahim Mona El-Neketi Mohamed F. Awad Huaiyuan Zhang Yao Zhang Yuanda Song Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3737: Neuroprotective Effect of Caffeine in Alzheimer & rsquo;s Disease
Molecules, Vol. 27, Pages 3737: Neuroprotective Effect of Caffeine in Alzheimer’s Disease Molecules doi: 10.3390/molecules27123737 Authors: Y Mukish M Yelanchezian Henry J. Waldvogel Richard L. M. Faull Andrea Kwakowsky Alzheimer’s disease (AD) is the leading cause of dementia, predicted to be the most significant health burden of the 21st century, with an estimated 131.5 million dementia patients by the year 2050. This review aims to provide an overview of the effect of caffeine on AD and cognition by summarizing relevant research conducted on this topic. We searched the Web of Scienc...
Source: Molecules - June 10, 2022 Category: Chemistry Authors: Y Mukish M Yelanchezian Henry J. Waldvogel Richard L. M. Faull Andrea Kwakowsky Tags: Review Source Type: research

Molecules, Vol. 27, Pages 3711: CRFalign: A Sequence-Structure Alignment of Proteins Based on a Combination of HMM-HMM Comparison and Conditional Random Fields
ooyoung Lee Sequence–structure alignment for protein sequences is an important task for the template-based modeling of 3D structures of proteins. Building a reliable sequence–structure alignment is a challenging problem, especially for remote homologue target proteins. We built a method of sequence–structure alignment called CRFalign, which improves upon a base alignment model based on HMM-HMM comparison by employing pairwise conditional random fields in combination with nonlinear scoring functions of structural and sequence features. Nonlinear scoring part is implemented by a ...
Source: Molecules - June 9, 2022 Category: Chemistry Authors: Sung Jong Lee Keehyoung Joo Sangjin Sim Juyong Lee In-Ho Lee Jooyoung Lee Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3637: The Fight against Infection and Pain: Devil & rsquo;s Claw (Harpagophytum procumbens) a Rich Source of Anti-Inflammatory Activity: 2011 & ndash;2022
Molecules, Vol. 27, Pages 3637: The Fight against Infection and Pain: Devil’s Claw (Harpagophytum procumbens) a Rich Source of Anti-Inflammatory Activity: 2011–2022 Molecules doi: 10.3390/molecules27113637 Authors: Nomagugu Gxaba Madira Coutlyne Manganyi Harpagophytum procumbens subsp. procumbens (Burch.) DC. ex Meisn. (Sesame seed Family—Pedaliaceae) is a popular medicinal plant known as Devil’s claw. It is predominantly distributed widely over southern Africa. Its impressive reputation is embedded in its traditional uses as an indigenous herbal plant for the treat...
Source: Molecules - June 6, 2022 Category: Chemistry Authors: Nomagugu Gxaba Madira Coutlyne Manganyi Tags: Review Source Type: research

Molecules, Vol. 27, Pages 3623: Synthesis and Antiproliferative Activity of Novel Dehydroabietic Acid-Chalcone Hybrids
hanassopoulos Dehydroabietic Acid (DHA, 1) derivatives are known for their antiproliferative properties, among others. In the context of this work, DHA was initially modified to two key intermediates bearing a C18 methyl ester, a phenol moiety at C12, and an acetyl or formyl group at C13 position. These derivatives allowed us to synthesize a series of DHA-chalcone hybrids, suitable for structure–activity relationship studies (SARS), following their condensation with a variety of aryl-aldehydes and methyl ketones. The antiproliferative evaluation of the synthesized DHA-chalcone hybrids against three breast...
Source: Molecules - June 5, 2022 Category: Chemistry Authors: Sophia Grigoropoulou Dimitra Manou Antonia I. Antoniou Artemis Tsirogianni Carlo Siciliano Achilleas D. Theocharis Constantinos M. Athanassopoulos Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3546: Bicyclic Isoxazoline Derivatives: Synthesis and Evaluation of Biological Activity
va Milaeva Averina The application of non-planar scaffolds in drug design allows for the enlargement of the chemical space, and for the construction of molecules that have more effective target–ligand interactions or are less prone to the development of resistance. Among the works of the last decade, a literature search revealed spirothiazamenthane, which has served as a lead in the development of derivatives active against resistant viral strains. In this work, we studied the novel molecular scaffold, which resembles spirothiazamenthane, but combines isoxazoline as a heterocycle and cyclooctane rin...
Source: Molecules - May 31, 2022 Category: Chemistry Authors: Sedenkova Andriasov Eremenko Grishin Alferova Baranova Zefirov Zefirova Zarubaev Gracheva Milaeva Averina Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3486: Proapoptotic Effect and Molecular Docking Analysis of Curcumin & ndash;Resveratrol Hybrids in Colorectal Cancer Chemoprevention
Molecules, Vol. 27, Pages 3486: Proapoptotic Effect and Molecular Docking Analysis of Curcumin–Resveratrol Hybrids in Colorectal Cancer Chemoprevention Molecules doi: 10.3390/molecules27113486 Authors: Moreno-Q Herrera-R Yepes Naranjo Cardona-G Different hybrids based on curcumin and resveratrol were previously synthesized and characterized by spectroscopic techniques. The most active molecules (3a, 3e, 3i, and 3k) were evaluated in vitro as an approach to determine the possible mechanism of action of the hybrids. The results indicated that the evaluated curcumin/resveratrol hybrids induce mi...
Source: Molecules - May 28, 2022 Category: Chemistry Authors: Moreno-Q Herrera-R Yepes Naranjo Cardona-G Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3380: Evaluation of Neurotropic Activity and Molecular Docking Study of New Derivatives of pyrano4 & Prime;,3 & Prime;:4 & prime;,5 & prime;pyrido3 & prime;,2 & prime;:4,5thieno3,2-dpyrimidines on the Basis of pyrano3,4-cpyridines
Conclusions: Тhe selected compounds have an anticonvulsant, activating behavior and anxiolytic effects and at the same time exhibit antidepressant effects.
Source: Molecules - May 24, 2022 Category: Chemistry Authors: Dashyan Babaev Paronikyan Ayvazyan Paronikyan Hunanyan Tags: Article Source Type: research

Molecules, Vol. 27, Pages 3365: Antiviral Activities of Officinaloside C against Herpes Simplex Virus-1
This study aimed to explore the anti-HSV-1 effects of iridoids from the aerial parts of Morinda officinalis. The dried aerial parts of Morinda officinalis were extracted with 95% ethanol and systematic separation and purification were then carried out by modern column chromatography methods such as silica gel column, RP-ODS column, Sephadex LH-20 gel column, and semi-preparative liquid phase, and the structure of these compounds were identified through the physical and chemical properties and a variety of spectral techniques. The obtained seven new iridoid compounds were screened for antiviral activity on HSV-1 through CCK...
Source: Molecules - May 24, 2022 Category: Chemistry Authors: Ji Xiao Miaomiao Cai Yifei Wang Ping Ding Tags: Article Source Type: research