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https://www.readbyqxmd.com/read/29348810/structure-based-virtual-screening-for-the-discovery-of-novel-inhibitors-of-new-delhi-metallo-%C3%AE-lactamase-1
#1
Francesca Spyrakis, Giuseppe Celenza, Francesca Marcoccia, Matteo Santucci, Simon Cross, Pierangelo Bellio, Laura Cendron, Mariagrazia Perilli, Donatella Tondi
Bacterial resistance has become a worldwide concern after the emergence of metallo-β-lactamases (MBLs). They represent one of the major mechanisms of bacterial resistance against beta-lactam antibiotics. Among MBLs, New Delhi metallo-β-lactamase-1 NDM-1, the most prevalent type, is extremely efficient in inactivating nearly all-available antibiotics including last resort carbapenems. No inhibitors for NDM-1 are currently available in therapy, making the spread of NDM-1 producing bacterial strains a serious menace...
January 11, 2018: ACS Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/29348807/discovery-of-spiro-oxazolidinediones-as-selective-orally-bioavailable-inhibitors-of-p300-cbp-histone-acetyltransferases
#2
Michael R Michaelides, Arthur Kluge, Michael Patane, John H Van Drie, Ce Wang, T Matthew Hansen, Roberto M Risi, Robert Mantei, Carmen Hertel, Kannan Karukurichi, Alexandre Nesterov, David McElligott, Peter de Vries, J William Langston, Philip A Cole, Ronen Marmorstein, Hong Liu, Loren Lasko, Kenneth D Bromberg, Albert Lai, Edward A Kesicki
p300 and its paralog CBP can acetylate histones and other proteins and have been implicated in a number of diseases characterized by aberrant gene activation, such as cancer. A novel, highly selective, orally bioavailable histone acetyltransferase (HAT) domain inhibitor has been identified through virtual ligand screening and subsequent optimization of a unique hydantoin screening hit. Conformational restraint in the form of a spirocyclization followed by substitution with a urea led to a significant improvement in potency...
January 11, 2018: ACS Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/29347843/combinatorial-design-and-virtual-screening-of-potent-anti-tubercular-fluoroquinolone-and-isothiazoloquinolone-compounds-utilizing-qsar-and-pharmacophore-modelling
#3
S Nandi, S Ahmed, A K Saxena
The virulence of tuberculosis infections resistant to conventional combination drug regimens cries for the design of potent fluoroquinolone compounds to be used as second line antimycobacterial chemotherapeutics. One of the most effective in silico methods is combinatorial design and high throughput screening by a ligand-based pharmacophore prior to experiment. The combinatorial design of a series of 3850 fluoroquinolone and isothiazoloquinolone compounds was then screened virtually by applying a topological descriptor based quantitative structure activity relationship (QSAR) for predicting highly active congeneric quinolone leads against Mycobacterium fortuitum and Mycobacterium smegmatis...
February 2018: SAR and QSAR in Environmental Research
https://www.readbyqxmd.com/read/29346738/first-record-of-leucocytozoon-haemosporida-leucocytozoidae-in-amazonia-evidence-for-rarity-in-neotropical-lowlands-or-lack-of-sampling-for-this-parasite-genus
#4
Alan Fecchio, Patricia Silveira, Jason Weckstein, Janice Dispoto, Marina Anciães, Mariane Bosholn, Vasyl Tkach, Jeffrey Bell
Birds harbor an astonishing diversity of haemosporidian parasites belonging to the genera Haemoproteus, Leucocytozoon, and Plasmodium. Currently there are over 250 morphologically described avian haemosporidian species and 2828 unique lineages infecting virtually all avian clades and zoogeographic regions, except for Antarctica. Our report is based on PCR and microscopic screening of 1302 individual avian samples from Brazil to detect the underrepresented genus Leucocytozoon. This survey primarily focuses on passerine birds collected from Amazonia, Atlantic Rain Forest, and Pantanal...
January 18, 2018: Journal of Parasitology
https://www.readbyqxmd.com/read/29346371/identification-of-novel-leishmanicidal-molecules-by-virtual-and-biochemical-screenings-targeting-leishmania-eukaryotic-initiation-factor-4a
#5
Emna Harigua-Souiai, Yosser Zina Abdelkrim, Imen Bassoumi-Jamoussi, Ons Zakraoui, Guillaume Bouvier, Khadija Essafi-Benkhadir, Josette Banroques, Nathan Desdouits, Hélène Munier-Lehmann, Mourad Barhoumi, N Kyle Tanner, Michael Nilges, Arnaud Blondel, Ikram Guizani
Leishmaniases are neglected parasitic diseases in spite of the major burden they inflict on public health. The identification of novel drugs and targets constitutes a research priority. For that purpose we used Leishmania infantum initiation factor 4A (LieIF), an essential translation initiation factor that belongs to the DEAD-box proteins family, as a potential drug target. We modeled its structure and identified two potential binding sites. A virtual screening of a diverse chemical library was performed for both sites...
January 18, 2018: PLoS Neglected Tropical Diseases
https://www.readbyqxmd.com/read/29346071/identification-of-potential-inhibitors-against-nuclear-dam1-complex-subunit-ask1-of-candida-albicans-using-virtual-screening-and-md-simulations
#6
Himanshu Tripathi, Feroz Khan
Identification of hit compounds against specific target form the starting point for a drug discovery program. A consistent decline of new chemical entities (NCEs) in recent years prompted a challenge to explore newer approaches to discover potential hit compounds that in turn can be converted into leads, and ultimately drug with desired therapeutic efficacy. The vast amount of omics and activity data available in public databases offers an opportunity to identify novel targets and their potential inhibitors...
January 1, 2018: Computational Biology and Chemistry
https://www.readbyqxmd.com/read/29345110/remarkable-similarity-in-plasmodium-falciparum-and-plasmodium-vivax-geranylgeranyl-diphosphate-synthase-ggpps-dynamics-and-its-implication-for-anti-malarial-drug-design
#7
Aishwarya Venkatramani, Clarisse G Ricci, Eric Oldfield, J Andrew McCammon
Malaria, mainly caused by Plasmodium falciparum and Plasmodium vivax, has been a growing cause of morbidity and mortality. P. falciparum is more lethal than is P. vivax, but there is a vital need for effective drugs against both species. Geranylgeranyl diphosphate synthase (GGPPS) is an enzyme involved in the biosynthesis of quinones and in protein prenylation, and has been proposed to be a malaria drug target. However, the structure of P. falciparum GGPPS (PfGGPPS) has not been determined, due to difficulties in crystallization...
January 18, 2018: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/29340835/repurposed-fda-approved-drugs-targeting-genes-influencing-aging-can-extend-lifespan-and-healthspan-in-rotifers
#8
Terry W Snell, Rachel K Johnston, Amelia B Matthews, Hongyi Zhou, Mu Gao, Jeffrey Skolnick
Pharmaceutical interventions can slow aging in animals, and have advantages because their dose can be tightly regulated and the timing of the intervention can be closely controlled. They also may complement environmental interventions like caloric restriction by acting additively. A fertile source for therapies slowing aging is FDA approved drugs whose safety has been investigated. Because drugs bind to several protein targets, they cause multiple effects, many of which have not been characterized. It is possible that some of the side effects of drugs prescribed for one therapy may have benefits in retarding aging...
January 16, 2018: Biogerontology
https://www.readbyqxmd.com/read/29338321/are-wishes-for-death-or-suicidal-ideation-symptoms-of-depression-in-older-adults
#9
Rebecca C Rossom, Greg E Simon, Karen J Coleman, Arne Beck, Malia Oliver, Christine Stewart, Brian Ahmedani
OBJECTIVE: Clinicians may question whether thoughts of being better off dead are normal consequences of aging or symptoms of depression. We examine whether thoughts of suicide are as strongly linked to depression severity in older adults as they are in other age groups. METHODS: Cross-sectional cohort study. Participants included 509,945 outpatients >18 years old from four large integrated healthcare systems in the Mental Health Research Network who completed 1...
January 17, 2018: Aging & Mental Health
https://www.readbyqxmd.com/read/29336270/in-silico-ligand-based-identification-of-novel-acetylcholinesterase-inhibitors-against-alzheimer-s-disease-ad
#10
Mohammad Usman Mirza, Nazia Ikram, Nauman Mazhar, Kanzal Iman, Mehwish Riaz, Mohammad A Kamal
Alzheimer disease (AD) is a hot research topic currently across the world, characterized by the formation of β-amyloid plaques and neurofibrillary tangles. Inhibition of acetylcholinesterase (AChE) has gained much importance since the discovery of the involvement of peripheral anionic site (PAS) as an allosteric regulator of AChE. Progression of this neurodegenerative disorder causes a deficit in the cholinergic activity that leads towards cognitive decline. Therapeutic interventions in AD are largely focused upon AChE inhibitors designed essentially to prevent the loss of cholinergic function...
January 15, 2018: CNS & Neurological Disorders Drug Targets
https://www.readbyqxmd.com/read/29335817/repurposing-existing-drugs-for-new-ampk-activators-as-a-strategy-to-extend-lifespan-a-computer-aided-drug-discovery-study
#11
Sepideh Mofidifar, Farzin Sohraby, Milad Bagheri, Hassan Aryapour
Dietary restriction is one of the several ways which could putatively extend organisms' lifespan, ranging from Saccharomyces cerevisiae to rodents, by activating the AMP-activated protein kinase (AMPK), an ATP/AMP sensor. Extensive researches have shown that aging reduces sensibility of AMPK and eventually causes energy imbalance in cells. Research in mammals' AMPK depicts that this signaling molecule could control autophagy, improve cellular stress resistance and suppress inflammatory responses. Hence, in this study we performed a drug repurposing of 1908 FDA-approved drugs in order to discover putative safe activators of AMPK and to find new applications for existing drugs...
January 15, 2018: Biogerontology
https://www.readbyqxmd.com/read/29334340/identification-of-anti-filarial-leads-against-aspartate-semialdehyde-dehydrogenase-of-wolbachia-endosymbiont-of-brugia-malayi-combined-molecular-docking-and-molecular-dynamics-approaches
#12
Dhamodharan Prabhu, Sundaraj Rajamanikandan, Mathimaran Amala, Surekha Kanagarajan, Jeyaraman Jeyakanthan
Lymphatic filariasis is a debilitating vector borne parasitic disease that infects human lymphatic system by nematode Brugia malayi. Currently available anti-filarial drugs are effective only on the larval stages of parasite. So far, no effective drugs are available for humans to treat filarial infections. In this regard, aspartate semialdehyde dehydrogenase (ASDase) in lysine biosynthetic pathway from Wolbachia endosymbiont Brugia malayi represents an attractive therapeutic target for the development of novel anti-filarial agents...
January 15, 2018: Journal of Biomolecular Structure & Dynamics
https://www.readbyqxmd.com/read/29332582/dual-bace-1-gsk-3%C3%AE-inhibitors-to-combat-alzheimer-s-disease-a-focus-review
#13
Angela Rampa, Silvia Gobbi, Rita Maria Concetta Di Martino, Federica Belluti, Alessandra Bisi
In industrialized countries, Alzheimer's disease represents the most devastating neurodegenerative disorder in elderly people and the search for a disease modifying agent is still justified by this unmet need. Several possible targets have been explored to find an appropriate drug therapy, and in this review dual inhibitors of beta secretase and glycogen synthase kinase 3, recently reported in literature, will be appraised. Applying a ligand-based approach, the triazinone core emerged as a suitable scaffold to simultaneously bind the aspartic dyad of BACE-1 and the ATP site of GSK-3β, leading to a series of small molecules endowed with a balanced micromolar affinity and a promising pharmacokinetic profile...
January 12, 2018: Current Topics in Medicinal Chemistry
https://www.readbyqxmd.com/read/29332299/similarity-search-combined-with-docking-and-molecular-dynamics-for-novel-hache-inhibitor-scaffolds
#14
Nadia Melo Borges, Geraldo Rodrigues Sartori, Jean F R Ribeiro, Josmar R Rocha, João B L Martins, Carlos A Montanari, Ricardo Gargano
The main purpose of this study was to address the performance of virtual screening methods based on ligands and the protein structure of acetylcholinesterase (AChE) in order to retrieve novel human AChE (hAChE) inhibitors. In addition, a protocol was developed to identify novel hit compounds and propose new promising AChE inhibitors from the ZINC database with 10 million commercially available compounds. In this sense, 3D similarity searches using rapid overlay of chemical structures and similarity analysis through comparison of electrostatic overlay of docked hits were used to retrieve AChE inhibitors from collected databases...
January 13, 2018: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/29328995/filter-base-a-web-accessible-chemical-database-for-small-compound-libraries
#15
Baban S Kolte, Sanjay R Londhe, Bhushan R Solanki, Rajesh N Gacche, Rohan J Meshram
Finding novel chemical agents for targeting disease associated drug targets often requires screening of large number of new chemical libraries. In silico methods are generally implemented at initial stages for virtual screening. Filtering of such compound libraries on physicochemical and substructure ground is done to ensure elimination of compounds with undesired chemical properties. Filtering procedure, is redundant, time consuming and requires efficient bioinformatics/computer manpower along with high end software involving huge capital investment that forms a major obstacle in drug discovery projects in academic setup...
January 6, 2018: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/29328649/phenylthiomethyl-ketone-based-fragments-show-selective-and-irreversible-inhibition-of-enteroviral-3c-proteases
#16
Robert Schulz, Amira Atef, Daniel Becker, Franziska Gottschalk, Carolin Tauber, Stefan Wagner, Christoph Arkona, Atef A Abdel-Hafez, Hassan H Farag, Jörg Rademann, Gerhard Wolber
Lead structure discovery mainly focuses on the identification of noncovalently binding ligands. Covalent linkage, however, is an essential binding mechanism for a multitude of successfully marketed drugs although discovered by serendipity in most cases. We present a concept for the design of fragments covalently binding to proteases. Covalent linkage enables fragment binding unrelated to affinity to shallow protein binding sites and at the same time allows differentiated targeted hit verification and binding location verification through mass spectrometry...
January 12, 2018: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29327744/spinel-co3o4-nanomaterials-for-efficient-and-stable-large-area-carbon-based-printed-perovskite-solar-cells
#17
Amna Bashir, Sudhanshu Shukla, Jia Haur Lew, Shashwat Shukla, Annalisa Bruno, Disha Gupta, Tom Baikie, Rahul Patidar, Zareen Akhter, Anish Priyadarshi, Nripan Mathews, Subodh G Mhaisalkar
Carbon based perovskite solar cells (PSCs) are fabricated through easily scalable screen printing techniques, using abundant and cheap carbon to replace the hole transport material (HTM) and the gold electrode further reduces costs, and carbon acts as a moisture repellent that helps in maintaining the stability of the underlying perovskite active layer. An inorganic interlayer of spinel cobaltite oxides (Co3O4) can greatly enhance the carbon based PSC performance by suppressing charge recombination and extracting holes efficiently...
January 12, 2018: Nanoscale
https://www.readbyqxmd.com/read/29327289/study-of-adenylyl-cyclase-g%C3%AE-s-interactions-and-identification-of-novel-ac-ligands
#18
Appalaraju Jaggupilli, Premnath Dhanaraj, Alexander Pritchard, John L Sorensen, Shyamala Dakshinamurti, Prashen Chelikani
Adenylyl cyclases (ACs) are membrane bound enzymes that catalyze the production of cAMP from ATP in response to the activation by G-protein Gαs. Different isoforms of ACs are ubiquitously expressed in different tissues involved in regulatory mechanisms in response to specific stimulants. There are 9 AC isoforms present in humans, with AC5 and AC6 proposed to play a vital role in cardiac functions. The activity of AC6 is sensitive to nitric oxide, such that nitrosylation of the protein might regulate its function...
January 11, 2018: Molecular and Cellular Biochemistry
https://www.readbyqxmd.com/read/29324939/validation-of-virtual-learning-object-to-support-the-teaching-of-nursing-care-systematization
#19
Pétala Tuani Candido de Oliveira Salvador, Camila Maria Dos Santos Mariz, Allyne Fortes Vítor, Marcos Antônio Ferreira Júnior, Maria Isabel Domingues Fernandes, José Carlos Amado Martins, Viviane Euzébia Pereira Santos
OBJECTIVE: to describe the content validation process of a Virtual Learning Object to support the teaching of nursing care systematization to nursing professionals. METHOD: methodological study, with quantitative approach, developed according to the methodological reference of Pasquali's psychometry and conducted from March to July 2016, from two-stage Delphi procedure. RESULTS: in the Delphi 1 stage, eight judges evaluated the Virtual Object; in Delphi 2 stage, seven judges evaluated it...
January 2018: Revista Brasileira de Enfermagem
https://www.readbyqxmd.com/read/29324679/antibacterial-evaluation-and-virtual-screening-of-new-thiazolyl-triazole-schiff-bases-as-potential-dna-gyrase-inhibitors
#20
Cristina Nastasă, Dan C Vodnar, Ioana Ionuţ, Anca Stana, Daniela Benedec, Radu Tamaian, Ovidiu Oniga, Brînduşa Tiperciuc
The global spread of bacterial resistance to drugs used in therapy requires new potent and safe antimicrobial agents. DNA gyrases represent important targets in drug discovery. Schiff bases, thiazole, and triazole derivatives are considered key scaffolds in medicinal chemistry. Fifteen thiazolyl-triazole Schiff bases were evaluated for their antibacterial activity, measuring the growth inhibition zone diameter, the minimum inhibitory concentration (MIC), and the minimum bactericidal concentration (MBC), against Gram-positive (Staphylococcus aureus, Listeria monocytogenes) and Gram-negative (Escherichia coli, Salmonella typhimurium, Pseudomonas aeruginosa) bacteria...
January 11, 2018: International Journal of Molecular Sciences
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