Výsledky vyhledávání - "HBD, hydrogen bond donor"

Computational Simulations Identified Two Candidate Inhibitors of Cdk5/p25 to Abrogate Tau-associated Neurological Disorders

Autor: Amir Zeb, Seok Ju Park, Minky Son, Sanghwa Yoon, Ju Hyun Kim, Keun Woo Lee

Publikováno v: Computational and Structural Biotechnology Journal
Computational and Structural Biotechnology Journal, Vol 17, Iss, Pp 579-590 (2019)

Deregulation of Cdk5 is a hallmark in neurodegenerative diseases and its complex with p25 forms Cdk5/p25, thereby causes severe neuropathological insults. Cdk5/p25 abnormally phosphorylates tau protein, and induces tau-associated neurofibrillary tang

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fce2ca8225ee91c7bdb954a4aa2571b8
http://europepmc.org/articles/PMC6495220

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In search of SARS CoV-2 replication inhibitors: Virtual screening, molecular dynamics simulations and ADMET analysis

Autor: Normi D. Gajjar, Tejas M. Dhameliya, Prinsa R. Nagar

Publikováno v: Journal of Molecular Structure

Severe acute respiratory syndrome has relapsed recently as novel coronavirus causing a life threat to the entire world in the absence of an effective therapy. To hamper the replication of the deadly SARS CoV-2 inside the host cells, systematic in sil

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8abed05e0c722916ff1e29ed7cf4000e
https://pubmed.ncbi.nlm.nih.gov/34334813

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Repurposing potential of Ayurvedic medicinal plants derived active principles against SARS-CoV-2 associated target proteins revealed by molecular docking, molecular dynamics and MM-PBSA studies

Autor: Bhabesh Ch. Goswami, Sweta Singh, Keun Woo Lee, Sanghwa Yoon, Ihosvany Camps, Aishwarya Sekar, Akalesh K. Verma, Vikas Kumar

Publikováno v: Biomedicine & Pharmacotherapy
Biomedicine & Pharmacotherapy, Vol 137, Iss, Pp 111356-(2021)

All the plants and their secondary metabolites used in the present study were obtained from Ayurveda, with historical roots in the Indian subcontinent. The selected secondary metabolites have been experimentally validated and reported as potent antiv

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ec102c3500c7c74eb281c7061da56a53
https://pubmed.ncbi.nlm.nih.gov/33561649

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Unravelling lead antiviral phytochemicals for the inhibition of SARS-CoV-2 Mpro enzyme through in silico approach

Autor: Mohammad Ajmal Ali, Khalid Mashay Al-Anazi, Arun Bahadur Gurung, Mohammad Abul Farah, Joongku Lee

Publikováno v: Life Sciences

A new SARS coronavirus (SARS-CoV-2) belonging to the genus Betacoronavirus has caused a pandemic known as COVID-19. Among coronaviruses, the main protease (Mpro) is an essential drug target which, along with papain-like proteases catalyzes the proces

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::84819d59b873f2fcbf6926502d19bb1e
http://europepmc.org/articles/PMC7243810

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Tailor-made solvents for pharmaceutical use? Experimental and computational approach for determining solubility in deep eutectic solvents (DES)

Autor: Martin Andersson, Henrik Palmelund, Korbinian Löbmann, Jukka Rantanen, Ben J. Boyd, Camilla J. Asgreen

Publikováno v: International Journal of Pharmaceutics: X, Vol 1, Iss, Pp-(2019)
Palmelund, H, Andersson, M P, Asgreen, C J, Boyd, B J, Rantanen, J & Löbmann, K 2019, ' Tailor-made solvents for pharmaceutical use? Experimental and computational approach for determining solubility in deep eutectic solvents (DES) ', International Journal of Pharmaceutics: X, vol. 1, 100034 . https://doi.org/10.1016/j.ijpx.2019.100034
International Journal of Pharmaceutics: X

A deep eutectic solvent (DES) is a mixture of two or more chemicals that interact via hydrogen bonding and has a melting point far below that of the individual components. DESs have been proposed as alternative solvents for poorly soluble active phar

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::23abb637259ca113ddabeb8e5da7172d
http://www.sciencedirect.com/science/article/pii/S2590156719300489

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Scaffold-hopping identifies furano[2,3-d]pyrimidine amides as potent Notum inhibitors

Autor: James Sipthorp, Magda Bictash, Elliott D. Bayle, William Mahy, Fredrik Svensson, George Papageorgiou, Paul V. Fish, E Y Jones, Yuguang Zhao, F. Jeganathan, Benjamin N. Atkinson, David Steadman, Amy Monaghan, S. Frew

Publikováno v: Bioorganic & Medicinal Chemistry Letters

Graphical abstract
The carboxylesterase Notum is a key negative regulator of the Wnt signaling pathway by mediating the depalmitoleoylation of Wnt proteins. Our objective was to discover potent small molecule inhibitors of Notum suitable for exp

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c37351142a9785d9a076a4742c580520
https://doi.org/10.1016/j.bmcl.2019.126751

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Prospective performance evaluation of selected common virtual screening tools. Case study: Cyclooxygenase (COX) 1 and 2

Autor: Teresa, Kaserer, Veronika, Temml, Zsofia, Kutil, Tomas, Vanek, Premysl, Landa, Daniela, Schuster

Publikováno v: European Journal of Medicinal Chemistry

Computational methods can be applied in drug development for the identification of novel lead candidates, but also for the prediction of pharmacokinetic properties and potential adverse effects, thereby aiding to prioritize and identify the most prom

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::0dd3fe2a26f55615cdfb4f18b5b8beb7
https://pubmed.ncbi.nlm.nih.gov/25916906

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