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Showing 101–150 of 273 results

Advanced filters: Author: D M Lipinski Clear advanced filters

Combinatorial informatics in the post-genomics era

Dimitris K. Agrafiotis
Victor S. Lobanov
F. Raymond Salemme
Reviews01 May 2002
Nature Reviews Drug Discovery

Volume: 1, P: 337-346
Structural, dynamic behaviour, in-vitro and computational investigations of Schiff’s bases of 1,3-diphenyl urea derivatives against SARS-CoV-2 spike protein

Saeed Ullah
Atta Ullah
Ahmed Al-Harrasi
ResearchOpen Access01 Jun 2024
Scientific Reports

Volume: 14, P: 1-15
A portrait of the Higgs boson by the CMS experiment ten years after the discovery

The most up-to-date combination of results on the properties of the Higgs boson is reported, which indicate that its properties are consistent with the standard model predictions, within the precision achieved to date.

A. Tumasyan
W. Adam
A. Zhokin
ResearchOpen Access04 Jul 2022
Nature

Volume: 607, P: 60-68
Observation of triple J/ψ meson production in proton-proton collisions

The CMS Collaboration reports the study of three simultaneous hard interactions between quarks and gluons in proton–proton collisions. This manifests through the concurrent production of three J/ψ mesons, which consist of a charm-quark–antiquark pair.

A. Tumasyan
W. Adam
W. Vetens
ResearchOpen Access19 Jan 2023
Nature Physics

Volume: 19, P: 338-350
Visible-light driven regioselective synthesis, characterization and binding studies of 2-aroyl-3-methyl-6,7-dihydro-5H-thiazolo[3,2-a]pyrimidines with DNA and BSA using biophysical and computational techniques

Ranjana Aggarwal
Naman Jain
Ramesh Chandra
ResearchOpen Access11 Nov 2021
Scientific Reports

Volume: 11, P: 1-18
Efficient, non-toxic anion transport by synthetic carriers in cells and epithelia

Synthetic anion transporters that replace the activity of defective anion channels have been proposed as treatments for cystic fibrosis; however, it remains uncertain whether such molecules are fundamentally toxic. A series of bis- and tris-(thio)ureas capable of transporting anions have now been tested in cells expressing halide-sensitive yellow fluorescent protein. One bis-urea compound proved especially effective while showing almost no toxicity.

Hongyu Li
Hennie Valkenier
Anthony P. Davis
Research02 Nov 2015
Nature Chemistry

Volume: 8, P: 24-32
Exploring the effects of N234 and N343 linked glycans to SARS CoV 2 spike protein pocket accessibility using Gaussian accelerated molecular dynamics simulations

Ronny L. Cheng
James Peter L. Lim
Ricky B. Nellas
ResearchOpen Access27 Feb 2025
Scientific Reports

Volume: 15, P: 1-12
KAT3-dependent acetylation of cell type-specific genes maintains neuronal identity in the adult mouse brain

Neuronal identity maintenance is highly regulated. Here, the authors showed that CBP and p300 safeguard neuronal identity through histone acetylation at promoters and enhancers of neuronal specific genes. The loss of both CBP and p300 impairs gene expression, circuit activity, and behavior in mice.

Michal Lipinski
Rafael Muñoz-Viana
Angel Barco
ResearchOpen Access22 May 2020
Nature Communications

Volume: 11, P: 1-18
In silico investigations identified Butyl Xanalterate to competently target CK2α (CSNK2A1) for therapy of chronic lymphocytic leukemia

Suliman A. Alsagaby
Danish Iqbal
Waleed Al Abdulmonem
ResearchOpen Access21 Oct 2022
Scientific Reports

Volume: 12, P: 1-21
Finding the sweet spot: the role of nature and nurture in medicinal chemistry

Extensive analyses of successful and failed compounds in drug discovery and development have improved our understanding of the role of physicochemical properties in attrition. They have also clarified the difficulties in finding the 'sweet spot' in medicinal chemistry programmes. Hann and Keserü discuss scientific, strategic and cultural considerations for medicinal chemistry practices, with the aim of promoting more effective use of what is already known, and a wider appreciation of the risks of pursuing suboptimal compounds.

Michael M. Hann
György M. Keserü
Reviews30 Apr 2012
Nature Reviews Drug Discovery

Volume: 11, P: 355-365
EWS/FLI1-induced manic fringe renders NIH 3T3 cells tumorigenic

William A. May
Afsane Arvand
Christopher T. Denny
Research01 Dec 1997
Nature Genetics

Volume: 17, P: 495-497
An analysis of the attrition of drug candidates from four major pharmaceutical companies

Attempts to reduce the number of efficacy- and safety-related failures that may be linked to the physicochemical properties of small-molecule drug candidates have been inconclusive owing to the limited size of data sets from individual companies. Waring and colleagues analyse the largest data set compiled so far on the causes of attrition for oral, small-molecule drug candidates, derived from a pioneering data-sharing effort by AstraZeneca, Eli Lilly and Company, GlaxoSmithKline and Pfizer.

Michael J. Waring
John Arrowsmith
Alex Weir
Research19 Jun 2015
Nature Reviews Drug Discovery

Volume: 14, P: 475-486
H5N1 clade 2.3.4.4b dynamics in experimentally infected calves and cows

Infection studies on highly pathogenic avian influenza virus clade 2.3.4.4b H5N1 on calves and lactating cows indicate that transmission occurs primarily via milk and milking procedures rather than respiratory routes.

Nico Joel Halwe
Konner Cool
Juergen A. Richt
ResearchOpen Access25 Sept 2024
Nature

Volume: 637, P: 903-912
In silico identification of anti-cancer compounds and plants from traditional Chinese medicine database

Shao-Xing Dai
Wen-Xing Li
Jing-Fei Huang
ResearchOpen Access05 May 2016
Scientific Reports

Volume: 6, P: 1-11
Retinoblastoma protein acts as Pax 8 transcriptional coactivator

Stefania Miccadei
Claudia Provenzano
Donato Civitareale
Research27 Jun 2005
Oncogene

Volume: 24, P: 6993-7001
A comprehensive computational study to explore promising natural bioactive compounds targeting glycosyltransferase MurG in Escherichia coli for potential drug development

Amneh Shtaiwi
Shafi Ullah Khan
Samir Chtita
ResearchOpen Access26 Mar 2024
Scientific Reports

Volume: 14, P: 1-17
In silico design and cell-based evaluation of two dual anti breast cancer compounds targeting Bcl-2 and GPER

Loreley-A. Morelos-Garnica
Sonia Guzmán-Velázquez
José Correa-Basurto
ResearchOpen Access20 Oct 2023
Scientific Reports

Volume: 13, P: 1-14
The evolving role of natural products in drug discovery

Frank E. Koehn
Guy T. Carter
Reviews24 Feb 2005
Nature Reviews Drug Discovery

Volume: 4, P: 206-220
Computational analysis of calculated physicochemical and ADMET properties of protein-protein interaction inhibitors

David Lagorce
Dominique Douguet
Bruno O. Villoutreix
ResearchOpen Access11 Apr 2017
Scientific Reports

Volume: 7, P: 1-15
Placental Transfer of Intravascular Coagulation between Mother and Fetus

A J Bishop
L G Israels
E D Israels
Research01 Mar 1971
Pediatric Research

Volume: 5, P: 113-125
Design, synthesis and mechanistic study of N-4-Piperazinyl Butyryl Thiazolidinedione derivatives of ciprofloxacin with Anticancer Activity via Topoisomerase I/II inhibition

Hossameldin A. Aziz
Ahmed M. El-Saghier
Mai E. Shoman
ResearchOpen Access15 Oct 2024
Scientific Reports

Volume: 14, P: 1-25
Elucidation of anti-human melanoma and anti-aging mechanisms of compounds from green seaweed Caulerpa racemosa

Danar Wicaksono
Nurpudji Astuti Taslim
Fahrul Nurkolis
ResearchOpen Access11 Nov 2024
Scientific Reports

Volume: 14, P: 1-17
Novel Bromo and methoxy substituted Schiff base complexes of Mn(II), Fe(III), and Cr(III) for anticancer, antimicrobial, docking, and ADMET studies

Laila H. Abdel-Rahman
Amani A. Abdelghani
Ehab M. Abdalla
ResearchOpen Access23 Feb 2023
Scientific Reports

Volume: 13, P: 1-27
Preclinical Neurochemical and Electrophysiological Profile of 1192U90, A Potential Antipsychotic

Stacey A Jones-Humble
Michael J Durcan
Richard F Cox
Research01 Sept 1996
Neuropsychopharmacology

Volume: 15, P: 217-230
Isodeoxyelephantopin, a Sesquiterpene Lactone Induces ROS Generation, Suppresses NF-κB Activation, Modulates LncRNA Expression and Exhibit Activities Against Breast Cancer

Sumit S. Verma
Vipin Rai
Subash C. Gupta
ResearchOpen Access29 Nov 2019
Scientific Reports

Volume: 9, P: 1-16
Anti-obesity effects of olivetol in adult zebrafish model induced by short-term high-fat diet

Andukuri Reshma
T. Tamilanban
Siddharthan Selvaraj
ResearchOpen Access27 Oct 2023
Scientific Reports

Volume: 13, P: 1-21
Molecular docking of bioactive compounds extracted and purified from selected medicinal plant species against covid-19 proteins and in vitro evaluation

Ayesha Khanum
Yamin Bibi
Abdul Qayyum
ResearchOpen Access14 Feb 2024
Scientific Reports

Volume: 14, P: 1-18
Structural elucidation of estrus urinary lipocalin protein (EULP) and evaluating binding affinity with pheromones using molecular docking and fluorescence study

Durairaj Rajesh
Subramanian Muthukumar
Govindaraju Archunan
ResearchOpen Access26 Oct 2016
Scientific Reports

Volume: 6, P: 1-14
Bat-borne H9N2 influenza virus evades MxA restriction and exhibits efficient replication and transmission in ferrets

In this study, the authors report that bat H9N2 influenza A virus replicates and transmits in ferrets, efficiently infects human lung explant cultures, evades MxA antiviral activity in mice, and has low antigenic similarity to seasonal N2, meeting pre-pandemic criteria.

Nico Joel Halwe
Lea Hamberger
Martin Beer
ResearchOpen Access25 Apr 2024
Nature Communications

Volume: 15, P: 1-8
Inhibition of MMP2-PEX by a novel ester of dihydroxy cinnamic and linoleic acid from the seagrass Cymodocea serrulata

V. S. Christina
R. Lakshmi Sundaram
K. Mary Elizabeth Gnanambal
ResearchOpen Access01 Jun 2021
Scientific Reports

Volume: 11, P: 1-13
Detection and prevalence of early diabetic retinopathy in juvenile diabetics with diabetes for 10 years or more

M Cahill
D Wallace
D Mooney
Research01 Nov 2000
Eye

Volume: 14, P: 847-850
Molecular modelling approaches predicted 1,2,3-triazolyl ester of ketorolac (15K) to be a novel allosteric modulator of the oncogenic kinase PAK1

Md Shahinozzaman
Sinthyia Ahmed
Shinkichi Tawata
ResearchOpen Access01 Sept 2021
Scientific Reports

Volume: 11, P: 1-19
Adaptive laboratory evolution in S. cerevisiae highlights role of transcription factors in fungal xenobiotic resistance

Ottilie et al. employ an experimental evolution approach to investigate the role of transcription factors in yeast chemical resistance. Most emergent mutations in resistant strains were enriched in transcription factor coding genes, highlighting their importance in drug resistance.

Sabine Ottilie
Madeline R. Luth
Elizabeth A. Winzeler
ResearchOpen Access11 Feb 2022
Communications Biology

Volume: 5, P: 1-14
Immediate and deferred epigenomic signatures of in vivo neuronal activation in mouse hippocampus

Multi-omic analyses of transcriptional, chromatin occupancy and chromatin interaction dynamics in hippocampal excitatory neurons of adult mice upon activation by status epilepticus or novel context exploration reveals short- and long-lasting changes.

Jordi Fernandez-Albert
Michal Lipinski
Angel Barco
Research09 Sept 2019
Nature Neuroscience

Volume: 22, P: 1718-1730
Emerging therapeutic opportunities for integrin inhibitors

Integrins are key signalling molecules that are present on the surface of subsets of cells and are therefore good potential therapeutic targets. In this Review, Hatley and colleagues discuss the development of integrin inhibitors, particularly the challenges in developing inhibitors for integrins that contain an αv-subunit, and suggest how these challenges could be addressed.

R. J. Slack
S. J. F. Macdonald
R. J. D. Hatley
Reviews17 Sept 2021
Nature Reviews Drug Discovery

Volume: 21, P: 60-78
Inhibitors of Hedgehog acyltransferase block Sonic Hedgehog signaling

Hedgehog acyltransferase (Hhat) attaches a palmitate to Sonic hedgehog, but the importance of this enzyme has been difficult to discern. RU-SKI 43 is a potent and selective inhibitor of Hhat in vitro and in cells that will allow scientists to investigate the importance of Hhat for Shh signaling.

Elissaveta Petrova
Jessica Rios-Esteves
Marilyn D Resh
Research17 Feb 2013
Nature Chemical Biology

Volume: 9, P: 247-249
Efficacy of an unmodified bivalent mRNA vaccine against SARS-CoV-2 variants in female small animal models

Here the authors show efficacy of a low-dose, unmodified, bivalent mRNA vaccine against SARS-CoV-2 variants in two female rodent models and find that combination of mRNA encoding Beta and Delta Spike sequences induces broadly neutralizing antibodies and robust T-cell responses.

Björn Corleis
Donata Hoffmann
Anca Dorhoi
ResearchOpen Access13 Feb 2023
Nature Communications

Volume: 14, P: 1-8
Loss of neuronal 3D chromatin organization causes transcriptional and behavioural deficits related to serotonergic dysfunction

It is becoming increasingly clear that the three-dimensional organization of chromatin within the nucleus plays a role in regulating gene expression. Here, Ito et al.demonstrate that the disruption of chromocenter clustering in mature neuronal cells results in specific transcriptional and behavioural defects in mice.

Satomi Ito
Adriana Magalska
Angel Barco
Research18 Jul 2014
Nature Communications

Volume: 5, P: 1-14
Discovery and characterization of small molecules that target the GTPase Ral

Using a structure-based approach, small molecule inhibitors that selectively target the GTPase Ral are identified and characterized; these first-generation inhibitors will be valuable tools for elucidating the Ral signalling pathway and constitute a step towards developing Ral-specific agents for cancer therapy.

Chao Yan
Degang Liu
Dan Theodorescu
Research14 Sept 2014
Nature

Volume: 515, P: 443-447
Designing screens: how to make your hits a hit

W. Patrick Walters
Mark Namchuk
Reviews01 Apr 2003
Nature Reviews Drug Discovery

Volume: 2, P: 259-266
Omicron subvariant BA.5 efficiently infects lung cells

The Omicron variant is partially attenuated, likely because it fails to efficiently infect lung cells. Here, Hoffmann et. al. show that this defect can be lost during Omicron evolution as demonstrated for the subvariant BA.5 that robustly infects lung cells in vitro and in vivo.

Markus Hoffmann
Lok-Yin Roy Wong
Stefan Pöhlmann
ResearchOpen Access13 Jun 2023
Nature Communications

Volume: 14, P: 1-11
Sunsetting Binding MOAD with its last data update and the addition of 3D-ligand polypharmacology tools

Swapnil Wagle
Richard D. Smith
Heather A. Carlson
ResearchOpen Access21 Feb 2023
Scientific Reports

Volume: 13, P: 1-8
Relationships between drug activity in NCI preclinical in vitro and in vivo models and early clinical trials

J I Johnson
S Decker
E A Sausville
ResearchOpen Access15 May 2001
British Journal of Cancer

Volume: 84, P: 1424-1431
Drugs for bad bugs: confronting the challenges of antibacterial discovery

Genomics promised to revitalize the search for new antibiotics but still no new drug class against a novel target has materialized. Payne and colleagues describe the frustrations of their genomics efforts at GlaxoSmithKline and how this changed their approach to antibacterial R&D.

David J. Payne
Michael N. Gwynn
David L. Pompliano
Reviews08 Dec 2006
Nature Reviews Drug Discovery

Volume: 6, P: 29-40
A toolkit for high-throughput, cross-species gene engineering in Drosophila

Genomic fosmid libraries for Drosophila melanogaster and Drosophila pseudoobscura with an average insert size of 36 kilobases can easily be tagged and inserted into the fly genome. These resources will be valuable for evolutionary and developmental studies in the fly.

Radoslaw K Ejsmont
Mihail Sarov
Pavel Tomancak
Research24 May 2009
Nature Methods

Volume: 6, P: 435-437
CVnCoV and CV2CoV protect human ACE2 transgenic mice from ancestral B BavPat1 and emerging B.1.351 SARS-CoV-2

Emerging SARS-CoV-2 variants with mutations in the spike protein raise concerns regarding vaccine efficacy. Here, the authors show that two spike encoding mRNA vaccines in preclinical and clinical development protect human ACE2 mice from the B.1.351 variant of concern and ancestral B BavPat1.

Donata Hoffmann
Björn Corleis
Martin Beer
ResearchOpen Access30 Jun 2021
Nature Communications

Volume: 12, P: 1-7
Toward a high-throughput in vitro model for estimating vitreous humor permeability of topically applied drugs

Anna Vincze
Eszter Simon
György T. Balogh
ResearchOpen Access13 Mar 2025
Scientific Reports

Volume: 15, P: 1-12
Exploring the selectivity of guanine scaffold in anticancer drug development by computational repurposing approach

D. R. Sherin
T. K. Manojkumar
ResearchOpen Access10 Aug 2021
Scientific Reports

Volume: 11, P: 1-11
SARS-CoV-2 spike D614G change enhances replication and transmission

A SARS-CoV-2 variant containing a D614G substitution in the spike protein shows enhanced binding to human ACE2, increased replication in human cell cultures and a competitive advantage in animal models of infection.

Bin Zhou
Tran Thi Nhu Thao
Martin Beer
Research26 Feb 2021
Nature

Volume: 592, P: 122-127
Tetrahydrobenzimidazole TMQ0153 triggers apoptosis, autophagy and necroptosis crosstalk in chronic myeloid leukemia

Sungmi Song
Jin-Young Lee
Marc Diederich
ResearchOpen Access07 Feb 2020
Cell Death & Disease

Volume: 11, P: 1-20

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