Results 71 to 80 of about 250,731 (245)

In silico prediction and structural characterization of multifunctional bioactive peptides released from olive proteins

Journal of the Science of Food and Agriculture, EarlyView.
Abstract BACKGROUND Olive (Olea europaea L.) byproducts, such as seeds and leaves, are abundant agro‐industrial residues and represent underexplored protein sources with potential health relevance. However, the repertoire of bioactive peptides that may be released from olive proteins during gastrointestinal digestion remains poorly characterized.
Teresa Gonzalez‐de la Rosa, Luna Barrera‐Chamorro, Africa Fernandez‐Prior, Elvira Marquez‐Paradas, Maria Torrecillas‐Lopez, Fernando Rivero‐Pino, Sergio Montserrat‐de la Paz   +6 more
wiley   +1 more source

Ligand-biased ensemble receptor docking (LigBEnD): a hybrid ligand/receptor structure-based approach. [PDF]

, 2017
Ligand docking to flexible protein molecules can be efficiently carried out through ensemble docking to multiple protein conformations, either from experimental X-ray structures or from in silico simulations.
Abagyan, Ruben, Lam, Polo C-H, Totrov, Maxim   +2 more
core   +2 more sources

Insect‐resistant soybean genotypes accumulate rutin and its O‐methylated derivative narcissin, a more potent flavonol targeting Anticarsia gemmatalis digestive and detoxification enzymes and reducing larval survival

Journal of the Science of Food and Agriculture, EarlyView.
Abstract BACKGROUND Soybean underpins Brazil's agricultural, yet its sustainability is threatened by lepidopteran pests such as Anticarsia gemmatalis. Although insect‐resistant cultivars have long been associated with the constitutive accumulation of quercetin‐derived flavonols, the biochemical mechanisms underlying this resistance remain poorly ...
Jessica Nunes de Assis, Valquira Joana Medina Pinheiro, Jodieh Oliveira Santana Varejão, Ian de Paula Alves Pinto, André Luiz Lourenção, Nathália Silva Oliveira, Giovanna Cassia Mendes Moraes, Eduardo Vinícius Vieira Varejão, Maria Goreti de Almeida Oliveira, Humberto Josué de Oliveira Ramos   +9 more
wiley   +1 more source

Medication rule and mechanism of traditional Chinese medicine in treating metabolism-associated fatty liver disease based on bioinformatics technology

Digital Chinese Medicine, 2023
[Abstract]: [Objective]: To analyze the main syndrome types, medication rules, and core prescription characteristics of traditional Chinese medicine (TCM) in the treatment of metabolism-associated fatty liver disease (MAFLD), and to predict the anti ...
Zhang Yunkun, Yao Rong, Li Lin, Li Wenli, Li Changqing, Pan Yu, Li Shunxiang   +6 more
doaj   +1 more source

Retracted: Exploring the Potential Mechanism of Xiaokui Jiedu Decoction for Ulcerative Colitis Based on Network Pharmacology and Molecular Docking

Journal of Healthcare Engineering, 2023
[This retracts the article DOI: 10.1155/2021/1536337.].
Journal of Healthcare Engineering
semanticscholar   +1 more source

Searching for New Leads to Treat Epilepsy: Target-Based Virtual Screening for the Discovery of Anticonvulsant Agents [PDF]

, 2018
The purpose of this investigation is to contribute to the development of new anticonvulsant drugs to treat patients with refractory epilepsy. We applied a virtual screening protocol that involved the search into molecular databases of new compounds and ...
Bruno Blanch, Luis Enrique, Enrique, Nicolás Jorge, Gavernet, Luciana, Goicoechea, Sofia, Martín, Pedro, Milesi, Verónica, Palestro, Pablo Hernán, Sabatier, Laureano Leonel, Villalba, Maria Luisa   +8 more
core   +2 more sources

Structural insights into the binding mode of the hypnotic drug vornorexant to orexin receptors

Acta Crystallographica Section F, EarlyView.
The crystal structure of the human orexin type 2 receptor–vornorexant complex (3.29 Å resolution) and orexin type 1 receptor docking revealed a conserved U‐shaped binding conformation, explaining the high affinity and balanced dual antagonism of this dual orexin receptor antagonist. The structural data validate the rational design that incorporated a 1,
Masashi Mima, Chiemi Mishima-Tsumagari, Mayumi Sakata-Sakuta, Ryo Iwaoka, Kunihiko Iwamoto   +4 more
wiley   +1 more source

GNINA 1.3: the next increment in molecular docking with deep learning

Journal of Cheminformatics
Computer-aided drug design has the potential to significantly reduce the astronomical costs of drug development, and molecular docking plays a prominent role in this process.
Andrew T. McNutt, Yanjing Li, Rocco Meli, Rishal Aggarwal, D. Koes   +4 more
semanticscholar   +1 more source

Retracted: Analysis of the Molecular Mechanism of Evodia rutaecarpa Fruit in the Treatment of Nasopharyngeal Carcinoma Using Network Pharmacology and Molecular Docking

Journal of Healthcare Engineering, 2023
[This retracts the article DOI: 10.1155/2022/6277139.].
Journal of Healthcare Engineering
semanticscholar   +1 more source

Molecular modelling studies of binding of DACD derivatives into G-Quadruplex DNA: comparison of force field and quantum polarized ligand docking methods [PDF]

, 2012
The DNA G-qadruplexes are one of the targets being actively explored for anti-cancer therapy by inhibiting them through small molecules. This computational study was conducted to predict the binding strengths and orientations of a set of novel dimethyl ...
Cardin, Christine J., Subramanian, Arun Kumar   +1 more
core