Cargando…

Novel huperzine A based NMDA antagonists: insights from molecular docking, ADME/T and molecular dynamics simulation studies

Huperzine A (HupA) is an alkaloidal natural product and drug isolated from Chinese herb Huperzia serrata, which is a potent selective anticholinesterase inhibitor. HupA has symptomatic, cognitive-enhancing and protective effect on neurons against amyloid beta-induced oxidative injury and antagonizin...

Descripción completa

Detalles Bibliográficos
Autores principales:	Sigalapalli, Dilep Kumar, Rangaswamy, Raghu, Tangellamudi, Neelima D.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2020
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9055280/ https://www.ncbi.nlm.nih.gov/pubmed/35518623 http://dx.doi.org/10.1039/d0ra00722f

Ejemplares similares

Selectivity profile comparison for certain γ-butyrolactone and oxazolidinone-based ligands on a sigma 2 receptor over sigma 1: a molecular docking approach
por: Bhandare, Richie R., et al.
Publicado: (2022)

In vitro antitumor activity, molecular dynamics simulation, DFT study, ADME prediction, and Eg5 binding of enastron analogues
por: Bouzina, Abdeslem, et al.
Publicado: (2023)

An In Silico investigation for acyclovir and its derivatives to fight the COVID-19: Molecular docking, DFT calculations, ADME and td-Molecular dynamics simulations
por: Babu Singh, Madhur, et al.
Publicado: (2022)

Computational investigation of unsaturated ketone derivatives as MAO-B inhibitors by using QSAR, ADME/Tox, molecular docking, and molecular dynamics simulations
por: EL AISSOUQ, Abdellah, et al.
Publicado: (2021)

Molecular Insights of 1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole as CRF-1 Receptor Antagonists: Combined QSAR, Glide Docking, Molecular Dynamics, and In-silico ADME Studies
por: Kumar, Sunil, et al.
Publicado: (2021)

QSAR, ADME-Tox, molecular docking and molecular dynamics simulations of novel selective glycine transporter type 1 inhibitors with memory enhancing properties
por: El fadili, Mohamed, et al.
Publicado: (2023)

Targeting N-Terminal Human Maltase-Glucoamylase to Unravel Possible Inhibitors Using Molecular Docking, Molecular Dynamics Simulations, and Adaptive Steered Molecular Dynamics Simulations
por: Zhang, Shitao, et al.
Publicado: (2021)

Molecular Insight into Stereoselective ADME Characteristics of C20-24 Epimeric Epoxides of Protopanaxadiol by Docking Analysis
por: Guo, Wenna, et al.
Publicado: (2020)

Insights from the molecular docking analysis of EGFR antagonists
por: Kamal, Mohammad Azhar, et al.
Publicado: (2023)

Huperzine A and Its Neuroprotective Molecular Signaling in Alzheimer’s Disease
por: Friedli, María Jesús, et al.
Publicado: (2021)

Synthesis, bioactivity, and molecular docking of novel arylpiperazine derivatives as potential AR antagonists
por: Qi, Yueheng, et al.
Publicado: (2022)

Betamethasone Dipropionate Derivatization, Biotransformation, Molecular Docking, and ADME Analysis as Glucocorticoid Receptor
por: Rashid, Sana, et al.
Publicado: (2022)

Unsymmetrical aromatic disulfides as SARS-CoV-2 Mpro inhibitors: Molecular docking, molecular dynamics, and ADME scoring investigations
por: Chtita, Samir, et al.
Publicado: (2022)

Molecular docking, molecular dynamics simulations and in vitro screening reveal cefixime and ceftriaxone as GSK3β covalent inhibitors
por: Nassar, Husam, et al.
Publicado: (2023)

Synthesis, biological evaluation, and molecular docking of novel hydroxyzine derivatives as potential AR antagonists
por: Qi, Yueheng, et al.
Publicado: (2022)

Structural Insights into the Osteopontin-Aptamer Complex by Molecular Dynamics Simulations
por: La Penna, Giovanni, et al.
Publicado: (2018)

Exploration of stilbenoid trimers as potential inhibitors of sirtuin1 enzyme using a molecular docking and molecular dynamics simulation approach
por: Abdjan, Muhammad Ikhlas, et al.
Publicado: (2021)

Exploring the therapeutic mechanisms of Gleditsiae Spina acting on pancreatic cancer via network pharmacology, molecular docking and molecular dynamics simulation
por: Duan, Hongtao, et al.
Publicado: (2023)

Investigative on the Molecular Mechanism of Licorice Flavonoids Anti-Melanoma by Network Pharmacology, 3D/2D-QSAR, Molecular Docking, and Molecular Dynamics Simulation
por: Hu, Yi, et al.
Publicado: (2022)

Synthesis, antioxidant activity, molecular docking and ADME studies of novel pyrrole-benzimidazole derivatives
por: ZENGİN KARADAYI, Fikriye, et al.
Publicado: (2021)

Combined 3D-QSAR, molecular docking and dynamics simulations studies to model and design TTK inhibitors
por: Ashraf, Noureen, et al.
Publicado: (2022)

In vitro anti-inflammatory, in silico molecular docking and molecular dynamics simulation of oleanane-type triterpenes from aerial parts of Mussaenda recurvata
por: Tri, Mai Dinh, et al.
Publicado: (2023)

In silico studies of a novel scaffold of benzoxazole derivatives as anticancer agents by 3D-QSAR, molecular docking and molecular dynamics simulations
por: Jiang, Yuhan, et al.
Publicado: (2023)

The effect of high pressure on the NMDA receptor: molecular dynamics simulations
por: Bliznyuk, Alice, et al.
Publicado: (2019)

Exploration of plant-derived natural polyphenols toward COVID-19 main protease inhibitors: DFT, molecular docking approach, and molecular dynamics simulations
por: Ma, Yufei, et al.
Publicado: (2022)

Elucidation of Agonist and Antagonist Dynamic Binding Patterns in ER-α by Integration of Molecular Docking, Molecular Dynamics Simulations and Quantum Mechanical Calculations
por: Sakkiah, Sugunadevi, et al.
Publicado: (2021)

Filamentous temperature sensitive mutant Z: a putative target to combat antibacterial resistance
por: Kifayat, Sumaiya, et al.
Publicado: (2023)

2-pyrazoline derivatives in neuropharmacology: Synthesis, ADME prediction, molecular docking and in vivo biological evaluation
por: Upadhyay, Savita, et al.
Publicado: (2017)

Metabolic profiling, ADME pharmacokinetics, molecular docking studies and antibacterial potential of Phyllantus muellerianus leaves
por: Obuotor, Tolulope M., et al.
Publicado: (2021)

In Vivo Pharmacodynamics of Calophyllum soulattri as Antiobesity with In Silico Molecular Docking and ADME/Pharmacokinetic Prediction Studies
por: Fajriaty, Inarah, et al.
Publicado: (2023)

Docking studies and molecular dynamics simulation of triazole benzene sulfonamide derivatives with human carbonic anhydrase IX inhibition activity
por: P., Gopinath, et al.
Publicado: (2021)

Antiurease screening of alkyl chain-linked thiourea derivatives: in vitro biological activities, molecular docking, and dynamic simulations studies
por: Yaqoob, Sana, et al.
Publicado: (2022)

Structure-function relationships in ABCG2: insights from molecular dynamics simulations and molecular docking studies
por: Ferreira, Ricardo J., et al.
Publicado: (2017)

Insights from molecular docking and molecular dynamics on the potential of vitexin as an antagonist candidate against lipopolysaccharide (LPS) for microglial activation in neuroinflammation
por: Yahaya, M. A. F., et al.
Publicado: (2021)

Discovery of benzothiazolylquinoline conjugates as novel human A(3) receptor antagonists: biological evaluations and molecular docking studies
por: Sarkar, Bidisha, et al.
Publicado: (2018)

Piperlongumine regulates epigenetic modulation and alleviates psoriasis-like skin inflammation via inhibition of hyperproliferation and inflammation
por: Thatikonda, Sowjanya, et al.
Publicado: (2020)

3D-QSAR, molecular docking, and molecular dynamics simulation study of thieno[3,2-b]pyrrole-5-carboxamide derivatives as LSD1 inhibitors
por: Xu, Yongtao, et al.
Publicado: (2020)

Increasing the thermal conductivity of styrene butadiene rubber: insights from molecular dynamics simulation
por: Zhao, Xiuying, et al.
Publicado: (2020)

3D-QSAR, ADME-Tox, and molecular docking of semisynthetic triterpene derivatives as antibacterial and insecticide agents
por: Daoui, Ossama, et al.
Publicado: (2022)

Biological Evaluation, Molecular Docking Analyses, and ADME Profiling of Certain New Quinazolinones as Anti-colorectal Agents
por: El-Sayed, Nahed N. E., et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_mu8r0l57i52cfapkv85b76mai9