20,595 results match your criteria virtual screening


Molecular simulations and Markov state modeling reveal inactive form of quorum sensing regulator SdiA of .

IEEE/ACM Trans Comput Biol Bioinform 2021 Apr 20;PP. Epub 2021 Apr 20.

Enteropathogenic remains one of the most important pathogens infecting children as well as it causes persistent diarrhea worldwide. Bacteria communicate with each other through the quorum sensing system with the ability to respond to chemical molecules known as autoinducers. Quorum sensing in regulates the expression of virulence factors and biofilm formation. Read More

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Quantitative Structure-Property Relationship Modelling for the Prediction of Singlet Oxygen Generation by Heavy-atom-free BODIPY Photosensitizers.

Chemistry 2021 Apr 20. Epub 2021 Apr 20.

Technological University Dublin, School of Chemical and Pharmaceutical Sciences, IRELAND.

Heavy-atom-free sensitizers forming long-living triplet excited states via the spin-orbit charge transfer intersystem crossing (SOCT-ISC) process have potential to replace transition metal complexes in photonic applications. The efficiency of SOCT-ISC in BODIPY donor-acceptor dyads can be tuned by structural modification. Predicting the triplet state yields and reactive oxygen species generation quantum yields in a particular solvent is challenging due to a lack of quantitative structure-property relationship (QSPR) models. Read More

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A Subjective Culture Approach to Cancer Prevention: Rural Black and White Adults' Perceptions of Using Virtual Health Assistants to Promote Colorectal Cancer Screening.

Health Commun 2021 Apr 20:1-12. Epub 2021 Apr 20.

STEM Translational Communication Center, University of Florida.

In the US, Black adults are less likely than White adults to be screened for colorectal cancer (CRC). This study uses a subjective culture approach to describe and compare perceptions of a CRC screening intervention delivered via virtual health assistants (VHAs) among rural Black and White study participants. We analyzed 28 focus groups with Black ( = 85) and White ( = 69) adults aged 50-73. Read More

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In silico drug repurposing for filarial infection predicts nilotinib and paritaprevir as potential inhibitors of the Wolbachia 5'-aminolevulinic acid synthase.

Sci Rep 2021 Apr 19;11(1):8455. Epub 2021 Apr 19.

Department of Biochemistry and Biotechnology, Kwame Nkrumah University of Science and Technology, KNUST, Kumasi, Ghana.

Filarial infections affect millions of individuals and are responsible for some notorious disabilities. Current treatment options involve repeated mass drug administrations, which have been met with several challenges despite some successes. Administration of doxycycline, an anti-Wolbachia agent, has shown clinical effectiveness but has several limitations, including long treatment durations and contraindications. Read More

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In silico identification of prolyl hydroxylase inhibitor by per-residue energy decomposition-based pharmacophore approach.

J Cell Biochem 2021 Apr 19. Epub 2021 Apr 19.

Department of Pharmacy and Gachon Institute of Pharmaceutical Science, College of Pharmacy, Gachon University, Incheon, Korea.

Hypoxia is an effective preconditioning stimulus and many cellular responses to hypoxia are mediated through a transcription control complex termed the hypoxia-inducible factor (HIF). The stability and activation of HIF are governed by HIF prolyl-4-hydroxylases 2 (PHD2). Hence, the development of a small molecule inhibitor for prolyl hydroxylase has been suggested as a potentially useful therapeutic strategy for the treatment of oxidative/ischemic stress conditions. Read More

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The Diagnostic Yield of the Multidisciplinary Discussion in Patients With COVID-19 Pneumonia.

Front Med (Lausanne) 2021 1;8:637872. Epub 2021 Apr 1.

Department of Cardiac, Thoracic, Vascular Sciences, and Public Health, University of Padova, Medical School, Padova, Italy.

The hypothesis of the study was that a multidisciplinary approach involving experienced specialists in diffuse parenchymal lung disease might improve the diagnosis of patients with COVID-19 pneumonia. Two pulmonologists, two radiologists, and two pathologists reviewed 27 patients affected by severe COVID-19 pneumonia as the main diagnosis made by non-pulmonologists. To evaluate whether the contribution of specialists, individually and/or in combination, might modify the original diagnosis, a three-step virtual process was planned. Read More

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Virtual screening by targeting proteolytic sites of furin and TMPRSS2 to propose potential compounds obstructing the entry of SARS-CoV-2 virus into human host cells.

J Tradit Complement Med 2021 Apr 12. Epub 2021 Apr 12.

Department of Chemistry, Sardar Vallabhbhai National Institute of Technology (SVNIT), Surat, 395007, Gujarat, India.

Background And Aim: The year 2020 begins with the outbreak of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) that cause the disease COVID-19, and continue till today. As of March 23, 2021, the outbreak has infected 124,313,054 worldwide with a total death of 2,735,707. The use of traditional medicines as an adjuvant therapy with western drugs can lower the fatality rate due to the COVID-19. Read More

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Exploring the antidiabetic potential of compounds isolated from using computational aproach: ligand-based virtual screening.

In Silico Pharmacol 2021 3;9(1):25. Epub 2021 Apr 3.

Bioinformatics and Molecular Biology Unit, Department of Biochemistry, School of Sciences, Federal University of Technology, Akure, Nigeria.

Diabetes mellitus is becoming an important public health challenge worldwide and especially in developing nations. About 8.8 percent of the world adult population has been reported to have diabetes. Read More

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Discovery of anti-MERS-CoV small covalent inhibitors through pharmacophore modeling, covalent docking and molecular dynamics simulation.

J Mol Liq 2021 May 20;330:115699. Epub 2021 Feb 20.

Department of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia.

Middle east respiratory syndrome coronavirus (MERS-CoV) is a fatal pathogen that poses a serious health risk worldwide and especially in the middle east countries. Targeting the MERS-CoV 3-chymotrypsin-like cysteine protease (3CL) with small covalent inhibitors is a significant approach to inhibit replication of the virus. The present work includes generating a pharmacophore model based on the X-ray crystal structures of MERS-CoV 3CL in complex with two covalently bound inhibitors. Read More

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Identification of Novel Gankyrin Binding Scaffolds by High Throughput Virtual Screening.

Bioorg Med Chem Lett 2021 Apr 15:128043. Epub 2021 Apr 15.

Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences, St. John's University, Queens, NY 11439, USA.

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Aminoglycosides as potential inhibitors of SARS-CoV-2 main protease: an in silico drug repurposing study on FDA-approved antiviral and anti-infection agents.

J Infect Public Health 2021 Feb 9;14(5):611-619. Epub 2021 Feb 9.

Research and Scientific Studies Unit, College of Nursing and Allied Health Sciences, Jazan University, Jazan 45142, Saudi Arabia.

Background: The emergence and spread of SARS-CoV-2 throughout the world has created an enormous socioeconomic impact. Although there are several promising drug candidates in clinical trials, none is available clinically. Thus, the drug repurposing approach may help to overcome the current pandemic. Read More

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February 2021

Discovery of a new series of PI3K-δ inhibitors from Virtual Screening.

Bioorg Med Chem Lett 2021 Apr 15:128046. Epub 2021 Apr 15.

Discovery Chemistry, Merck & Co., Inc., Boston, MA, USA.

PI3K-δ mediates key immune cell signaling pathways and is a target of interest for treatment of oncological and immunological disorders. Here we describe the discovery and optimization of a novel series of PI3K-δ selective inhibitors. We first identified hits containing an isoindolinone scaffold using a combined ligand- and receptor-based virtual screening workflow, and then improved potency and selectivity guided by structural data and modeling. Read More

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Should twin-mode white-light and virtual chromoendoscopy of pre-defined mucosal stations be considered a standard of care for transnasal panendoscopy?

Clin Otolaryngol 2021 Apr 17. Epub 2021 Apr 17.

Robert White Professor of Laryngology and Clinical Informatics, University of Southampton, UK.

Expeditious diagnosis and confident exclusion of cancer as the cause of patient symptoms is central to achieving the long-term NHS Plan's objective of diagnosing 75% of cancers at an early stage in order to save 55,000 lives a year. For foregut cancers, the principal diagnostic methodology is symptom-directed visualisation of the relevant subset of at-risk mucosal stations between the lips and the second part of the duodenum. In selected cases, mucosal visualisation is supplemented by additional tests like radiological evaluation of swallowing, cross-sectional imaging, and ultrasound scanning. Read More

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Multi-conformation representation of Mpro identifies promising candidates for drug repurposing against COVID-19.

J Mol Model 2021 Apr 17;27(5):128. Epub 2021 Apr 17.

Division of Bioinformatics, Bose Institute, P-1/12 CIT Scheme VII M, Kolkata, 700054, India.

The COVID-19 main protease (Mpro), one of the conserved proteins of the novel coronavirus is crucial for its replication and so is a very lucrative drug target. Till now, there is no drug molecule that has been convincingly identified as the inhibitor of the function of this protein. The current pandemic situation demands a shortcut to quickly reach to a lead compound or a drug, which may not be the best but might serve as an interim solution at least. Read More

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Identification and optimization of 3-bromo-N'-(4-hydroxybenzylidene)-4-methylbenzohydrazide derivatives as mTOR inhibitors that induce autophagic cell death and apoptosis in triple-negative breast cancer.

Eur J Med Chem 2021 Apr 3;219:113424. Epub 2021 Apr 3.

State Key Laboratory of Biotherapy and Cancer Center, Sichuan University-Oxford University Huaxi Gastrointestinal Cancer Centre, National Clinical Research Center for Geriatrics, West China Hospital, Sichuan University, Chengdu, 610041, China; State Key Laboratory of Esophageal Cancer Prevention and Treatment, Zhengzhou University, Zhengzhou, 450001, China. Electronic address:

Triple negative breast cancer (TNBC) has a worse prognosis than other types of breast cancer due to its special biological behavior and clinicopathological characteristics. TNBC cell proliferation and progression to metastasis can be suppressed by inducing cytostatic autophagy. mTOR is closely related to autophagy and is involved in protein synthesis, nutrient metabolism and activating mTOR promotes tumor growth and metastasis. Read More

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Virtual screening of peptides with high affinity for SARS-CoV-2 main protease.

Comput Biol Med 2021 Apr 2;133:104363. Epub 2021 Apr 2.

Porto Reports, Brasília, DF, 72236-011, Brazil. Electronic address:

The current pandemic of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused more than 2,000,000 deaths worldwide. Currently, vaccine development and drug repurposing have been the main strategies to find a COVID-19 treatment. However, the development of new drugs could be the solution if the main strategies fail. Read More

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Lean-Docking: Exploiting Ligands' Predicted Docking Scores to Accelerate Molecular Docking.

J Chem Inf Model 2021 Apr 16. Epub 2021 Apr 16.

Department of Bioscience and Bioinformatics, Faculty of Computer Science and Systems Engineering, Kyushu Institute of Technology, 680-4 Kawazu, Iizuka 820-8502, Japan.

In structure-based virtual screening (SBVS), a binding site on a protein structure is used to search for ligands with favorable nonbonded interactions. Because it is computationally difficult, docking is time-consuming and any docking user will eventually encounter a chemical library that is too big to dock. This problem might arise because there is not enough computing power or because preparing and storing so many three-dimensional (3D) ligands requires too much space. Read More

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Interventional Radiology ex-machina: impact of Artificial Intelligence on practice.

Radiol Med 2021 Apr 16. Epub 2021 Apr 16.

Operative Unit of Radiology, Fondazione IRCCS Ca' Granda Ospedale Maggiore Policlinico di Milano, via Francesco Sforza 35, 20122, Milan, Italia.

Artificial intelligence (AI) is a branch of Informatics that uses algorithms to tirelessly process data, understand its meaning and provide the desired outcome, continuously redefining its logic. AI was mainly introduced via artificial neural networks, developed in the early 1950s, and with its evolution into "computational learning models." Machine Learning analyzes and extracts features in larger data after exposure to examples; Deep Learning uses neural networks in order to extract meaningful patterns from imaging data, even deciphering that which would otherwise be beyond human perception. Read More

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Effectiveness of placental volume measured by virtual organ computer-aided analysis in prediction of fetal hemoglobin Bart's disease in late first trimester.

J Clin Ultrasound 2021 Apr 16. Epub 2021 Apr 16.

Department of Obstetrics and Gynecology, Faculty of Medicine, Chiang Mai University, Chiang Mai, Thailand.

Objective: To evaluate the effectiveness of placental volume measured by virtual organ computer-aided analysis (VOCAL) at 12 to 14 weeks of gestation in predicting fetal hemoglobin (Hb) Bart's disease among pregnancies at risk.

Methods: This study involves 3-dimensional ultrasound (3D-US) volume datasets derived from pregnancies at risk of fetal Hb Bart's disease at 12 to 14 weeks of pregnancy. VOCAL technique was used to measure and calculate placental volume by the authors, who did not know the fetal diagnosis. Read More

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Exploring the Cytotoxic Effects of the Extracts and Bioactive Triterpenoids from against Oral Squamous Cell Carcinoma: A Scientific Interpretation and Validation of Indigenous Knowledge.

ACS Pharmacol Transl Sci 2021 Apr 9;4(2):834-847. Epub 2021 Mar 9.

Chemical Sciences and Technology Division, CSIR-National Institute for Interdisciplinary Science and Technology (CSIR-NIIST), Thiruvananthapuram 695019, India.

Triterpenoids are ubiquitously distributed secondary metabolites, primarily scrutinized as a source of medication and preventive measures for various chronic diseases. The ease of isolation and excellent pharmacological properties of triterpenoids are notable reasons behind the exponential rise of extensive research on the bioactive triterpenoids over the past few decades. Herein, we attempted to explore the anticancer potential of the fruit extract of the ethnomedicinal plant against oral squamous cell carcinoma (OSCC) and have exclusively attributed the efficacy of the extracts to the presence of two triterpenoids, namely, betulinic acid (BA) and koetjapic acid (KA). Read More

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Evaluation of a Telephone Version for the Montreal Cognitive Assessment: Establishing a Cutoff for Normative Data From a Cross-Sectional Study.

J Geriatr Psychiatry Neurol 2021 Apr 16:8919887211002640. Epub 2021 Apr 16.

Rotman Research Institute, 7942Baycrest Health Sciences, University of Toronto, Ontario, Canada.

Objective: Compare a telephone version and full version of the Montreal Cognitive Assessment (MoCA).

Methods: Cross-sectional analysis of a prospective study. A 20-point telephone version of MoCA (Tele-MoCA) was compared to the Full-MoCA and Mini Mental State Examination. Read More

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Dreams, False Starts, Dead Ends, and Redemption: A Chronicle of the Evolution of a Chemoinformatic Workflow for the Optimization of Enantioselective Catalysts.

Acc Chem Res 2021 Apr 15. Epub 2021 Apr 15.

Roger Adams Laboratory, Department of Chemistry, University of Illinois, Urbana, Illinois 61801, United States.

ConspectusCatalyst design in enantioselective catalysis has historically been driven by empiricism. In this endeavor, experimentalists attempt to qualitatively identify trends in structure that lead to a desired catalyst function. In this body of work, we lay the groundwork for an improved, alternative workflow that uses quantitative methods to inform decision making at every step of the process. Read More

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Cytotoxicity of Moringa oleifera fruits on human liver cancer and molecular docking analysis of bioactive constituents against caspase-3 enzyme.

J Food Biochem 2021 Apr 15:e13720. Epub 2021 Apr 15.

King Abdullah Institute for Nanotechnology, King Saud University, Riyadh, Saudi Arabia.

Moringa oleifera is an excellent source of phenolics and flavonoids comprise various pharmacological activities. The fourth widespread leading cause of the patients' death is liver cancer. This study was formulated to perform the antiproliferative activity of Moringa oleifera fruit (MOF) extract on human liver cancer HepG2 cells and computational validation of cell death. Read More

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Application of deep learning and molecular modeling to identify small drug-like compounds as potential HIV-1 entry inhibitors.

J Biomol Struct Dyn 2021 Apr 15:1-19. Epub 2021 Apr 15.

United Institute of Informatics Problems, National Academy of Sciences of Belarus, Minsk, Republic of Belarus.

A generative adversarial autoencoder for the rational design of potential HIV-1 entry inhibitors able to block CD4-binding site of the viral envelope protein gp120 was developed. To do this, the following studies were carried out: (i) an autoencoder architecture was constructed; (ii) a virtual compound library of potential anti-HIV-1 agents for training the neural network was formed by the concept of click chemistry allowing one to generate a large number of drug candidates by their assembly from small modular units; (iii) molecular docking of all compounds from this library with gp120 was made and calculations of the values of binding free energy were performed; (iv) molecular fingerprints of chemical compounds from the training dataset were generated; (v) training of the developed autoencoder was implemented followed by the validation of this neural network using more than 21 million molecules from the ZINC15 database. As a result, three small drug-like compounds that exhibited the high-affinity binding to gp120 were identified. Read More

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Prediction of Hit-to-Lead Ligand Molecule Interaction with G-Quadruplex DNA from c-Myc Oncogene Promoter Region.

Acta Chim Slov 2020 Jun;67(2):386-395

Targeting guanine (G)-rich DNA sequences, folded into non-canonical G-quadruplex (G4) structures, by small ligand molecules is a potential strategy for gene therapy of cancer disease. BRACO-19 has been recently established as a unique (thermodynamically favorable and highly selective) binder, being involved in the external stacking mode of interaction with a G4-DNA formed in the c-Myc oncogene promoter region (P. M. Read More

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Optimizing Bedaquiline for cardiotoxicity by structure based virtual screening, DFT analysis and molecular dynamic simulation studies to identify selective MDR-TB inhibitors.

In Silico Pharmacol 2021 23;9(1):23. Epub 2021 Mar 23.

Division of Computer Aided Drug Design, Department of Pharmaceutical Chemistry, R. C. Patel Institute of Pharmaceutical Education and Research, Shirpur, Dhule, 425405 Maharashtra India.

Since the last 4 decades, Bedaquiline has been the first drug discovered as a new kind of anti-tubercular agent and received FDA approval in December 2012 to treat pulmonary multi-drug resistance tuberculosis (MDR-TB). It demonstrates excellent efficacy against MDR-TB by effectively inhibiting mycobacterial ATP synthase. In addition to these apparent assets of Bedaquiline, potential disadvantages of Bedaquiline include inhibition of the hERG (human Ether-à-go-related gene; KCNH2), potassium channel (concurrent risk of cardiac toxicity), and risk of phospholipidosis due to its more lipophilic nature. Read More

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Virtual Reality-Based Psychotherapy in Social Anxiety Disorder: fMRI Study Using a Self-Referential Task.

JMIR Ment Health 2021 Apr 14;8(4):e25731. Epub 2021 Apr 14.

Department of Psychiatry, College of Medicine, Chungnam National University, Daejeon, Republic of Korea.

Background: Although it has been well demonstrated that the efficacy of virtual reality therapy for social anxiety disorder is comparable to that of traditional cognitive behavioral therapy, little is known about the effect of virtual reality on pathological self-referential processes in individuals with social anxiety disorder.

Objective: We aimed to determine changes in self-referential processing and their neural mechanisms following virtual reality treatment.

Methods: We recruited participants with and without a primary diagnosis of social anxiety disorder to undergo clinical assessments (Social Phobia Scale and Post-Event Rumination Scale) and functional magnetic resonance imaging (fMRI) scans. Read More

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Management of scaphoid fractures with CT scanning and virtual fracture clinic pathway reduces need for face-to-face clinic appointments.

Ann R Coll Surg Engl 2021 Apr 14. Epub 2021 Apr 14.

Maidstone and Tunbridge Wells NHS Trust, UK.

Introduction: Early diagnosis is key to managing scaphoid fractures effectively. Computed tomography (CT) imaging can be effective if plain radiographs are negative. With increasing pressure on face-to-face clinics, consultant-led virtual fracture clinics (VFCs) are becoming increasingly popular. Read More

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Discovery of novel potential KIT inhibitors for the treatment of gastrointestinal stromal tumor.

Open Life Sci 2021 3;16(1):303-310. Epub 2021 Apr 3.

School of Life and Pharmaceutical Sciences, Dalian University of Technology, 2 Dagong Road, Liaodongwan New District, Panjin 124221, Liaoning, China.

Numerous inhibitors of tyrosine-protein kinase KIT, a receptor tyrosine kinase, have been explored as a viable therapy for the treatment of gastrointestinal stromal tumor (GIST). However, drug resistance due to acquired mutations in KIT makes these drugs almost useless. The present study was designed to screen the novel inhibitors against the activity of the KIT mutants through pharmacophore modeling and molecular docking. Read More

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Inhibition of SARS-CoV-2 main protease: a repurposing study that targets the dimer interface of the protein.

J Biomol Struct Dyn 2021 Apr 13:1-16. Epub 2021 Apr 13.

Regenerative and Restorative Medicine Research Center (REMER), Research Institute for Health Sciences and Technologies (SABITA), Istanbul Medipol University, Istanbul, Turkey.

Coronavirus disease-2019 (COVID-19) was firstly reported in Wuhan, China, towards the end of 2019, and emerged as a pandemic. The spread and lethality rates of the COVID-19 have ignited studies that focus on the development of therapeutics for either treatment or prophylaxis purposes. In parallel, drug repurposing studies have also come into prominence. Read More

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