Gotowe bibliografie tematyczne / Docking of ATP analogs

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Gotowa bibliografia na temat „Docking of ATP analogs”

Autor: Grafiati

Data publikacji: 29 marca 2025

Data aktualizacji: 31 lipca 2025

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Artykuły w czasopismach na temat "Docking of ATP analogs"

K, Ravindrachary, Ramesh M, and Parthasarathy T. "Computational Study of Substituted 5[H] - Phenanthradin-6-Ones as Poly (ADP-Ribose) Polymerase-1 (PARP-1) Inhibitors by Analog and Structure Based Methods." INTERNATIONAL JOURNAL OF PHARMACEUTICAL AND CLINICAL RESEARCH 09, no. 07 (2017): 505–14. https://doi.org/10.25258/ijpcr.v9i7.8783.

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The poly (ADP-ribose) polymerase-1 (PARP-1) is an abundant nuclear protein involved in DNA repair and programmed cell death. Substituted 5(H) phenanthradin-6-one analogs were found to be potent PARP-1 inhibitors. Semiempirical methods were used to estimate various physicochemical parameters. The hydration energy (HE), ionization potential (IP), electrophilic index (ω) and partition coefficient ( LogP ) were resulted as independent variables for inhibitory activity of the analogs. The overall increase of HE, IP, and EI and overall decrease of LogP enhance the efficacy of inhibitory nature of th

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Choi, Kyudam, Yurim Lee, and Cheongwon Kim. "An In Silico Study for Expanding the Utility of Cannabidiol in Alzheimer’s Disease Therapeutic Development." International Journal of Molecular Sciences 24, no. 21 (2023): 16013. http://dx.doi.org/10.3390/ijms242116013.

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Cannabidiol (CBD), a major non-psychoactive component of the cannabis plant, has shown therapeutic potential in Alzheimer’s disease (AD). In this study, we identified potential CBD targets associated with AD using a drug-target binding affinity prediction model and generated CBD analogs using a genetic algorithm combined with a molecular docking system. As a result, we identified six targets associated with AD: Endothelial NOS (ENOS), Myeloperoxidase (MPO), Apolipoprotein E (APOE), Amyloid-beta precursor protein (APP), Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10), an

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Elsawi, Ahmed E., Mai I. Shahin, Hager A. Elbendary, Tarfah Al-Warhi, Fatma E. Hassan, and Wagdy M. Eldehna. "1,2,4-Triazole-Tethered Indolinones as New Cancer-Fighting Small Molecules Targeting VEGFR-2: Synthesis, Biological Evaluations and Molecular Docking." Pharmaceuticals 17, no. 1 (2024): 81. http://dx.doi.org/10.3390/ph17010081.

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Targeting the VEGFR-2 signaling pathway is an inveterate approach toward combating pancreatic and hepatocellular cancers. Based on Sunitinib, the FDA-approved VEGFR-2 inhibitor, novel indolin-2-one-triazole hybrids were designed and synthesized as anti-hepatocellular and anti-pancreatic cancer agents with VEGFR-2 inhibitory activity. All the targeted compounds were assessed for their anti-cancer activity, revealing IC50 values extending from 0.17 to 4.29 µM for PANC1 and 0.58 to 4.49 µM for HepG2 cell lines. An extensive SAR study was conducted to explore the effect of different substituents a

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Wu, Yifei, Tze-chen Hsieh, Joseph M. Wu, et al. "Elucidating the Inhibitory Effect of Resveratrol and Its Structural Analogs on Selected Nucleotide-Related Enzymes." Biomolecules 10, no. 9 (2020): 1223. http://dx.doi.org/10.3390/biom10091223.

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Resveratrol, the most widely studied natural phytochemical, has been shown to interact with different target proteins. Previous studies show that resveratrol binds and inhibits DNA polymerases and some other enzymes; however, the binding and functioning mechanisms remain unknown. The elucidated knowledge of inhibitory mechanisms of resveratrol will assist us in new drug discovery. We utilized molecular docking and molecular dynamics (MD) simulation to reveal how resveratrol and structurally similar compounds bind to various nucleotide-dependent enzymes, specifically, DNA polymerases, HIV-1 rev

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Jayaraj, Premkumar, Chandrakala A. Narasimhulu, Andrei Maiseyeu, et al. "Methoxyphenol derivatives as reversible inhibitors of myeloperoxidase as potential antiatherosclerotic agents." Future Medicinal Chemistry 12, no. 2 (2020): 95–110. http://dx.doi.org/10.4155/fmc-2019-0080.

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Aim: To evaluate new chemical entities, based on ferulic acid scaffolds, as reversible myeloperoxidase inhibitors (MPOI). Methodology & results: In silico docking studies are performed with MPO protein as a target for several ferulic acid analogs followed by multiple in vitro assays to validate this approach. Two lead compounds 2a and 3 are identified with optimum docking and IC50 values: -7.95 kcal/mol, 0.9 μM and -8.35 kcal/mol, 8.5 μM, respectively. These MPOIs are able to inhibit oxidation of high-density lipoprotein and further promoted functionality of high-density lipoprotein. Concl

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Lande, Duc Hoàng, Abed Nasereddin, Arne Alder, et al. "Synthesis and Antiplasmodial Activity of Bisindolylcyclobutenediones." Molecules 26, no. 16 (2021): 4739. http://dx.doi.org/10.3390/molecules26164739.

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Malaria is one of the most dangerous infectious diseases. Because the causative Plasmodium parasites have developed resistances against virtually all established antimalarial drugs, novel antiplasmodial agents are required. In order to target plasmodial kinases, novel N-unsubstituted bisindolylcyclobutenediones were designed as analogs to the kinase inhibitory bisindolylmaleimides. Molecular docking experiments produced favorable poses of the unsubstituted bisindolylcyclobutenedione in the ATP binding pocket of various plasmodial protein kinases. The synthesis of the title compounds was accomp

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Pislyagin, Evgeny A., Ekaterina S. Menchinskaya, Irina N. Gladkikh, et al. "Recombinant Analogs of Sea Anemone Kunitz-Type Peptides Influence P2X7 Receptor Activity in Neuro-2a Cells." Marine Drugs 21, no. 3 (2023): 192. http://dx.doi.org/10.3390/md21030192.

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Purinergic P2X7 receptors (P2X7) have now been proven to play an important role and represent an important therapeutic target in many pathological conditions including neurodegeneration. Here, we investigated the impact of peptides on purinergic signaling in Neuro-2a cells through the P2X7 subtype in in vitro models. We have found that a number of recombinant peptides, analogs of sea anemone Kunitz-type peptides, are able to influence the action of high concentrations of ATP and thereby reduce the toxic effects of ATP. The influx of calcium, as well as the fluorescent dye YO-PRO-1, was signifi

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Zhang, Xiaozhe, Shaodong Shi, Yang Su, et al. "Suramin and NF449 are IP5K inhibitors that disrupt inositol hexakisphosphate–mediated regulation of cullin–RING ligase and sensitize cancer cells to MLN4924/pevonedistat." Journal of Biological Chemistry 295, no. 30 (2020): 10281–92. http://dx.doi.org/10.1074/jbc.ra120.014375.

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Inositol hexakisphosphate (IP6) is an abundant metabolite synthesized from inositol 1,3,4,5,6-pentakisphosphate (IP5) by the single IP5 2-kinase (IP5K). Genetic and biochemical studies have shown that IP6 usually functions as a structural cofactor in protein(s) mediating mRNA export, DNA repair, necroptosis, 3D genome organization, HIV infection, and cullin–RING ligase (CRL) deneddylation. However, it remains unknown whether pharmacological perturbation of cellular IP6 levels affects any of these processes. Here, we performed screening for small molecules that regulate human IP5K activity, rev

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Reddy, K. Kumar, R. S. Rathore, P. Srujana, et al. "Performance Evaluation of Docking Programs- Glide, GOLD, AutoDock & SurflexDock, Using Free Energy Perturbation Reference Data: A Case Study of Fructose-1, 6-bisphosphatase-AMP Analogs." Mini-Reviews in Medicinal Chemistry 20, no. 12 (2020): 1179–87. http://dx.doi.org/10.2174/1389557520666200526183353.

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Background: The accurate ranking of analogs of lead molecules with respect to their estimated binding free energies to drug targets remains highly challenging in molecular docking due to small relative differences in their free energy values. Methods: Free energy perturbation (FEP) method, which provides the most accurate relative binding free energy values were earlier used to calculate free energies of many ligands for several important drug targets including Fructose-1,6-BisphosPhatase (FBPase). The availability of abundant structural and experimental binding affinity data for FBPase inhibi

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Tanneeru, Karunakar, Bandi Madhusudhan Reddy, and Lalitha Guruprasad. "Three-dimensional quantitative structure–activity relationship (3D-QSAR) analysis and molecular docking of ATP-competitive triazine analogs of human mTOR inhibitors." Medicinal Chemistry Research 21, no. 7 (2011): 1207–17. http://dx.doi.org/10.1007/s00044-011-9629-x.

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Rozprawy doktorskie na temat "Docking of ATP analogs"

Samson, Samantha. "Profilage in silico de la protéine multifonctionnelle Mfd, une cible thérapeutique innovante dans la lutte contre l'antibiorésistance bactérienne." Electronic Thesis or Diss., université Paris-Saclay, 2024. http://www.theses.fr/2024UPASL125.

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Face à la montée préoccupante de la résistance aux antibiotiques, la recherche de nouveaux antimicrobiens constitue un enjeu de santé urgent. Nous avons identifié la protéine bactérienne Mutation Frequency Decline (Mfd) comme étant une cible thérapeutique innovante pour le développement de nouveaux médicaments. Un criblage in silico à haut débit a été réalisé, dans un premier temps, afin de sélectionner des molécules pouvant se lier spécifiquement au site actif de la protéine et inhiber son activité, empêchant donc la résistance bactérienne face au stress immunitaire de l'hôte. Les molécules i

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Dayl, Sudad Amer. "Molecular modelling of ATP-gated P2X receptor ion channels." Thesis, University of Leicester, 2018. http://hdl.handle.net/2381/42761.

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P2X receptors (P2XRs) are trimeric cation channels activated by extracellular ATP. Human P2XRs (P2X1-7) are expressed in nearly all mammalian tissues, and they are an important drug target because of their involvement in inflammation and neuropathic pain. The aim of this thesis is to address the following questions. P2XR crystal structures have revealed an unusual U-shape conformation for bound ATP; how does the U-shape conformation of ATP and its derivatives affect channel activation? Where and how do the selective, non-competitive inhibitors AZ10606120 and A438079 bind to P2X7R? What is the

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Panwar, Pankaj. "Relations structure-fonction des transporteurs nucléotides." Phd thesis, Université de Grenoble, 2012. http://tel.archives-ouvertes.fr/tel-00684264.

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Le transporteur NTT1 est responsable pour l'import d'ATP dans les chloroplastes afin de maintenir le métabolisme en période d'activité réduite ou nulle de la photosynthèse. Cependant, le mécanisme moléculaire de ce transporteur est encore méconnu, essentiellement du à la difficulté de manipulation des protéines membranaires. Nous avons réussi à développer un protocole pour la production de ce transporteur, permettant une bon rendement de solubilisation et obtention de protéines purifiées pour des études structurales. Combinant des caractérisations biochimiques et biophysiques, nous avons pu id

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DI, MARINO DANIELE. "Molecular dynamics and docking simulations of the ADP/ATP mitochondrial carrier: structural-dynamical insights for the inactivation of pathological mutants and detection of potential ATP binding sites." Doctoral thesis, Università degli Studi di Roma "Tor Vergata", 2010. http://hdl.handle.net/2108/1174.

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Il carrier mitocondriale ADP/ATP (AAC) è stato cristallizato in complesso con il suo inibitore carboxyatractyloside (CATR). La proteina è composta da un fascio di sei eliche trans membrana che forma un canale all'interno della membrane mitocondriale interna che si presenta chiuso verso il lato matriciale ed aperto verso lo spazio intermembrana, conformazione dovuta alla presenza di una prolina sulle eliche dispari che forma una piegatura dell' elica. Il ruolo di questa proteina è di importare ADP nella matrice mitocondriale ed esportare ATP nel citosol. L' insorgenza di alcune patologie è st

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Tangella, Lokeswari Prathyusha. "An investigation on role of the ATP-binding cassette B5 (ABCB5) transporter as potential mediator of melanoma resistance to BRAF inhibition." Thesis, Edith Cowan University, Research Online, Perth, Western Australia, 2020. https://ro.ecu.edu.au/theses/2369.

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Cutaneous melanoma is a highly metastatic and drug-resistant skin cancer type, responsible for a disproportionate number of skin cancer deaths. Targeted therapies, in the form of BRAF inhibitors (BRAFis), have been effective at treating BRAFV600 mutant melanomas. However, majority of the melanoma patients fail to respond to BRAFis due to intrinsic or acquired resistance within one year of treatment commencement. Multiple mechanisms that contribute to BRAFi resistance in melanoma cells have been identified, as discussed in the review in Chapter 1. Overexpression of ATP-binding cassette (ABC) tr

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Liu, Man [Verfasser]. "Mapping the interactions between ATP and the sarcoplasmic reticulum Ca2+-ATPase with ATP and ATP analogs studied by Fourier transform infrared spectroscopy / vorgelegt von Man Liu." 2004. http://d-nb.info/970060815/34.

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Książki na temat "Docking of ATP analogs"

Wang, Donald. Interaction of ATP analogs with myosin. 1994.

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Części książek na temat "Docking of ATP analogs"

Yount, Ralpa G. "ATP Analogs." In Advances in Enzymology - and Related Areas of Molecular Biology. John Wiley & Sons, Inc., 2006. http://dx.doi.org/10.1002/9780470122884.ch1.

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Anthony, Thilani M., Pavithra M. Dedigama-Arachchige, D. Maheeka Embogama, Todd R. Faner, Ahmed E. Fouda, and Mary Kay H. Pflum. "ATP Analogs in Protein Kinase Research." In Kinomics. Wiley-VCH Verlag GmbH & Co. KGaA, 2015. http://dx.doi.org/10.1002/9783527683031.ch6.

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Mathew, Alex J., Nixon N. Raj, M. Sugappriya, and Sangeetha M. Priyadarshini. "Modeling of ATP-Sensitive Inward Rectifier Potassium Channel 11 and Inhibition Mechanism of the Natural Ligand, Ellagic Acid, Using Molecular Docking." In Advances in Experimental Medicine and Biology. Springer New York, 2010. http://dx.doi.org/10.1007/978-1-4419-5913-3_55.

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Zheng, Hui, Adnan Al-Ayoubi, and Scott T. Eblen. "Identification of Novel Substrates of MAP Kinase Cascades Using Bioengineered Kinases that Uniquely Utilize Analogs of ATP to Phosphorylate Substrates." In MAP Kinase Signaling Protocols. Humana Press, 2010. http://dx.doi.org/10.1007/978-1-60761-795-2_10.

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Mahant, Hemlata, Gitanjali Kashyap, Vinay Sagar Verma, and Achal Mishra. "MOLECULAR DOCKING OF VARIOUS CHALCONE ANALOGUES FOR THEIR ANTIHYPERLIPIDEMIC ACTIVITY USING MOLEGRO VIRTUAL DOCKER." In Futuristic Trends in Chemical Material Sciences & Nano Technology Volume 3 Book 12. Iterative International Publishers, Selfypage Developers Pvt Ltd, 2024. http://dx.doi.org/10.58532/v3becs12p2ch12.

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A high quantity of fat particles (lipids) in the blood is a disorder known as hyperlipidemia. Antihyperlipidemic drugs work to enhance HDL cholesterol, while others work to lower triglyceride levels and low-density lipoprotein cholesterol levels. In this paper, we investigate many substituted chalcone analogs. Using the Molegro virtual Docker program, we analyze the docking experiments of the substituted chalcone analogus as the anti-hyperlipidemic drug in this study. Out of 650 compounds, our research found that over 10 compounds had substantial binding affinities with five different types of

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Kumar Gupta, Ajay, and Sanmati Kumar Jain. "DESIGNING AND DOCKING STUDIES OF ARYL BIOISOSTERES OF ENZALUTAMIDE FOR PROSTATE CANCER THERAPY." In Futuristic Trends in Chemical Material Sciences & Nano Technology Volume 3 Book 12. Iterative International Publishers, Selfypage Developers Pvt Ltd, 2024. http://dx.doi.org/10.58532/v3becs12p2ch5.

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Cancer is a major health problem throughout the world. Androgens like testosterone and dihydrotestosterone are essential for the growth and development of the prostate gland. Androgenic receptors are overexpressed, which promotes the progression of prostate cancer (PC) therefore, androgenic receptors are a key target in the therapy of PC. A non-steroidal antiandrogen drug called enzalutamide (ENZ) is used to treat PC; however, it also causes toxicities such as cardiovascular toxicity, acute myocarditis, hypertension, and seizures. The study's goal is to use a bioisosteric approach to replace t

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Schoner, Wilhelm, and Georgios Scheiner-Bobis. "[29] Photoaffinity labeling with ATP analogs." In Methods in Enzymology. Elsevier, 1988. http://dx.doi.org/10.1016/0076-6879(88)56032-9.

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Shimizu, Takashi, Yoko Y. Toyoshima, and Ronald D. Vale. "Chapter 12 Use of ATP Analogs in Motor Assays." In Methods in Cell Biology. Elsevier, 1993. http://dx.doi.org/10.1016/s0091-679x(08)60169-7.

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Ahmed, Jessica. "Development of Specific Gamma Secretase Inhibitors." In Handbook of Research on Systems Biology Applications in Medicine. IGI Global, 2009. http://dx.doi.org/10.4018/978-1-60566-076-9.ch025.

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Secretases are aspartic proteases, which specifically trim important, medically relevant targets such as the amyloid-precursor protein (APP) or the Notch-receptor. Therefore, changes in their activity can lead to dramatic diseases like M. Alzheimer caused by aggregation of peptidic fragments. On the other hand, the secretases are interesting targets for molecular therapy of the multiple myeloma, because the over-expressed Notch-receptor does not emerge into the native conformation until the cleavage by the presenilin, the active and catalytic subunit of the gamma secretase, occurs. Here, we fo

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Kecel Gunduz, Serda, Bilge Bicak, and Aysen E. Ozel. "Advancements in Cancer Therapeutics." In Handbook of Research on Advancements in Cancer Therapeutics. IGI Global, 2021. http://dx.doi.org/10.4018/978-1-7998-6530-8.ch003.

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In this chapter, computational approaches for the discovery of new drugs that are useful for diagnosis and treatment of disease will be described in three parts. MD technique uniquely supports protein design attempts by giving information about protein dynamics associated with atomic-level descriptions of the relationship between dynamics and function. The purpose of molecular docking is to provide an estimate of the ligand-receptor complex structure using computational methods. By this estimation, the mechanism of drug binding and action are described by determining the three-dimensional simu

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Streszczenia konferencji na temat "Docking of ATP analogs"

Bosch Bruguera, Miquel, Santiago Lopez Bermudez, Gisela Detrell, and Reinhold Ewald. "Development of a Virtual Reality Space Docking Simulator for Research and Training - A Case Application in the Space Analogue SIRIUS-21." In IAF/IAA Space Life Sciences Symposium, Held at the 75th International Astronautical Congress (IAC 2024). International Astronautical Federation (IAF), 2024. https://doi.org/10.52202/078355-0006.

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Kini, Suvarna, Jayant Chaudhary, and Sanjeev Arora. "In-vitro screening and docking study of fosinopril and its analogs." In 2009 International Conference on Biomedical and Pharmaceutical Engineering (ICBPE). IEEE, 2009. http://dx.doi.org/10.1109/icbpe.2009.5384099.

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Rakic, Aleksandra, Dusan Dimic, Jasmina Dimitric Markovic, Dejan Milenkovic, and Zoran Markovic. "Toxicity, structural analysis, and molecular docking studies of selected isonicotinohydrazide analogs." In 2021 IEEE 21st International Conference on Bioinformatics and Bioengineering (BIBE). IEEE, 2021. http://dx.doi.org/10.1109/bibe52308.2021.9635280.

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Monteiro, Alex, Marcus Scotti, and Luciana Scotti. "MOLECULAR DOCKING OF FRUCTOSE-DERIVED NUCLEOSIDE ANALOGS AGAINST REVERSE TRANSCRIPTASE OF HIV-1." In MOL2NET 2019, International Conference on Multidisciplinary Sciences, 5th edition. MDPI, 2019. http://dx.doi.org/10.3390/mol2net-05-06178.

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Jacob K, Sony, and Swastika Ganguly. "Molecular Docking Studies of Novel Pyrazole Analogs as Possible HIV-1-RT Inhibitors." In The 18th International Electronic Conference on Synthetic Organic Chemistry. MDPI, 2014. http://dx.doi.org/10.3390/ecsoc-18-b033.

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Gordon, J. L. "ADENINE NUCLEOTIDES AND THEREGULATION OF VASCULAR TONE." In XIth International Congress on Thrombosis and Haemostasis. Schattauer GmbH, 1987. http://dx.doi.org/10.1055/s-0038-1643719.

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ATP, although known mainly as an intracellular energy source, is also capable of acting extracellularly as a vasoactive agent of great potency, at concentrations around lμM or less. ADP is approximately equipotent with ATP in its actions on extracellular receptors in the vasculature.ATP and ADP can arise extracellularly through release from the cytoplasm of cellsexposed to damaging stimuli or by degranulation of platelets. The concentration of the nucleotides in the cytoplasm of most cells (including vascular endothelial and smooth muscle cells) is more than ImM, and the concentration in the d

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Nicolescu, Adrian C., Taranjit S. Gujral, Jordan DS Zelt, and Lois M. Mulligan. "Abstract 5139: Molecular docking exploration of potential RET tyrosine kinase inhibitors at non ATP-binding sites." In Proceedings: AACR 104th Annual Meeting 2013; Apr 6-10, 2013; Washington, DC. American Association for Cancer Research, 2013. http://dx.doi.org/10.1158/1538-7445.am2013-5139.

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Branković, Jovica, Zorica D. Petrović, and Vladimir P. Petrović. "In silico antibiofilm potency of phenolic N-acyl hydrazones against selected bacterial strains." In 2nd International Conference on Chemo and Bioinformatics. Institute for Information Technologies, University of Kragujevac, 2023. http://dx.doi.org/10.46793/iccbi23.495b.

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In the present work, fourteen phenolic hydrazone derivatives were evaluated for their in silico inhibitory activity against selected P. aeruginosa and S. maltophilia proteins involved in drug resistance and biofilm formation. Molecular docking analysis revealed the highest binding affinity of analogs n (-8.4 kcal/mol) and h (-7.3 kcal/mol) towards P. aeruginosa 7m1m and 7m1l proteins, respectively. In the case of S. maltophilia, analog k (-8.4 kcal/mol) expressed the highest binding affinity to 6qw7, whereas for 6uaf, the lowest binding energy was calculated for derivative d (-8.1 kcal/mol). T

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Veeraragavan, Vijayakumar, Radhakrishnan Narayanaswamy, and Rameshkumar Chidambaram. "Molecular docking analysis of imidazole derivatives and polybenzimidazole analogs as inhibitors of superoxide dismutase (SOD) and xanthine oxidase (XO)." In 2017 IEEE International Conference on Smart Technologies and Management for Computing, Communication, Controls, Energy and Materials (ICSTM). IEEE, 2017. http://dx.doi.org/10.1109/icstm.2017.8089213.

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Gaikwad, Sunil. "Synthesis, ADME, and In Silico Molecular Docking Study of Novel N-Substituted β-Carboline Analogs as a Potential Anticancer Agent". У ECSOC 2024. MDPI, 2024. https://doi.org/10.3390/ecsoc-28-20166.

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Raporty organizacyjne na temat "Docking of ATP analogs"

Sessa, Guido, та Gregory Martin. MAP kinase cascades activated by SlMAPKKKε and their involvement in tomato resistance to bacterial pathogens. United States Department of Agriculture, 2012. http://dx.doi.org/10.32747/2012.7699834.bard.

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The research problem: Pseudomonas syringae pv. tomato (Pst) and Xanthomonas campestrispv. vesicatoria (Xcv) are the causal agents of tomato bacterial speck and spot diseases, respectively. These pathogens colonize the aerial parts of the plant and cause economically important losses to tomato yield worldwide. Control of speck and spot diseases by cultural practices or chemicals is not effective and genetic sources of resistance are very limited. In previous research supported by BARD, by gene expression profiling we identified signaling components involved in resistance to Xcvstrains. Follow u

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