Results 61 to 70 of about 250,731 (245)

Quantum chemical calculations, spectroscopic properties and molecular docking studies of a novel piperazine derivative

Journal of King Saud University - Science, 2021
This work is devoted to investigating the molecular geometry, biological activities, electronic and vibrational characteristics of 1-phenylpiperazin-1,4-diium nitrate monohydrate (1PPNO3) by combining quantum chemical calculations with molecular docking.
Olfa Noureddine, Noureddine ISSAOUI, Sofian Gatfaoui, O. Aldossary, H. Marouani   +4 more
semanticscholar   +1 more source

Docking-based virtual screening of known drugs against murE of Mycobacterium tuberculosis towards repurposing for TB. [PDF]

, 2016
Repurposing has gained momentum globally and become an alternative avenue for drug discovery because of its better success rate, and reduced cost, time and issues related to safety than the conventional drug discovery process.
Brindha, Sridharan, Gnanadoss, John Joel, Sundaramurthi, Jagadish Chandrabose, Velmurugan, Devadasan, Vincent, Savariar   +4 more
core   +1 more source

A personal 360° view of applications of ‘biomimetic’ molecular recognition

Journal of Chemical Technology &Biotechnology, EarlyView.
Abstract Molecular recognition between biological molecules has formed the basis for innumerable applications in biotechnology for the last seven decades or so. Techniques such as affinity chromatography, solid‐phase and aqueous two‐phase extraction, affinity precipitation, biomimetic catalytic systems, biosensors and molecular imprinting all exploit ...
Christopher R Lowe
wiley   +1 more source

Emerging trends and research foci of berberine on tumor from 2002 to 2021: A bibliometric article of the literature from WoSCC

Frontiers in Pharmacology, 2023
Background: Cancer, also known as a malignant tumor, is caused by the activation of oncogenes, which leads to the uncontrolled proliferation of cells that results in swelling.
Runzhu Yuan, Yao Tan, Ping-Hui Sun, Bo Qin, Zhen Liang   +4 more
doaj   +1 more source

In search of RdRp and Mpro inhibitors against SARS CoV-2: Molecular docking, molecular dynamic simulations and ADMET analysis

Journal of Molecular Structure, 2021
Corona Virus Disease 2019 (COVID-19) caused by Severe Acute Respiratory Syndrome coronavirus (SARS CoV-2) has been declared a worldwide pandemic by WHO recently.
Normi D. Gajjar, Tejas M. Dhameliya, G. Shah   +2 more
semanticscholar   +1 more source

Structural Mechanism for the Specific Assembly and Activation of the Extracellular Signal Regulated Kinase 5 (ERK5) Module [PDF]

, 2013
Mitogen-activated protein kinase (MAPK) activation depends on a linear binding motif found in all MAPK kinases (MKK). In addition, the PB1 (Phox and Bem1) domain of MKK5 is required for extracellular signal regulated kinase 5 (ERK5) activation.
Aberg, Adams, Alexander, Bardwell, Barsyte-Lovejoy, Bhattacharyya, Bhattacharyya, Buschbeck, Caffrey, Cavanaugh, Chang, Chen, Coulombe, Drew, Emsley, Garai, Guo, Gupta, Gógl, Hayashi, Hu, Jacobs, Kabsch, Kato, Kato, Kondoh, Li, Liu, Liu, Liu, Ma, McCoy, Milanesi, Moscat, Murakami, Nakamura, Nakamura, Nakamura, Nishimoto, Pearson, Piserchio, Potthoff, Raman, Ranganathan, Regan, Reményi, Sharrocks, Sohn, Tanoue, Wang, Watson, Winn, Won, Zarrinpar, Zeke, Zhang, Zhou, Zhou   +57 more
core   +1 more source

Effects of catechins, resveratrol, silymarin components and some of their conjugates on xanthine oxidase‐catalyzed xanthine and 6‐mercaptopurine oxidation

Journal of the Science of Food and Agriculture, Volume 105, Issue 5, Page 2765-2776, 30 March 2025.
Abstract BACKGROUND Over the past two decades, the global incidence of gout has markedly increased, affecting people worldwide. Considering the side effects of xanthine oxidase (XO) inhibitor drugs (e.g. allopurinol and febuxostat) used in the treatment of hyperuricemia and gout, the potential application of phytochemicals has been widely studied.
Tímea Bencsik, Orsolya Balázs, Róbert G Vida, Balázs Z Zsidó, Csaba Hetényi, Kateřina Valentová, Miklós Poór   +6 more
wiley   +1 more source

Clinical efficacy evaluation and potential mechanism prediction on Pudilan Xiaoyan oral liquid in treatment of mumps in children based on meta-analysis, network pharmacology, and molecular docking

Frontiers in Pharmacology, 2022
Background: Mumps is caused by the mumps virus and is characterized by pain and parotid gland swelling. Although its incidence has declined due to vaccines, outbreaks still occur among children. In addition, it can lead to severe complications, so it has
Yi Liu, Xin Cui, Junyu Xi, Yanming Xie
doaj   +1 more source

Cardioprotective effect of spirulina on cafeteria diet‐induced cardiac injury in silico and in vivo study

Journal of the Science of Food and Agriculture, EarlyView.
Abstract BACKGROUND Obesity is a major risk factor for cardiovascular disease, primarily due to its effects on lipid metabolism, oxidative stress, and inflammation. The aim of this study was to evaluate the effects of spirulina (SP) on cafeteria diet (CD)‐induced myocardial oxidative stress and inflammation using biochemical, histological, and in ...
Fatma Arrari, Mohamed‐Amine Jabri, Imen Hammami, Hichem Sebai   +3 more
wiley   +1 more source

Protein docking refinement by convex underestimation in the low-dimensional subspace of encounter complexes [PDF]

, 2018
We propose a novel stochastic global optimization algorithm with applications to the refinement stage of protein docking prediction methods. Our approach can process conformations sampled from multiple clusters, each roughly corresponding to a different ...
Kozakov, Dmytro, Li, Keyong, Moghadasi, Mohammad, Nan, Feng, Paschalidis, Ioannis Ch., Roshandelpoor, Athar, Vajda, Sandor, Vakili, Pirooz, Zarbafian, Shahrooz   +8 more
core   +2 more sources