Integrative metabolomics and system pharmacology reveal the antioxidant blueprint of Psoralea corylifolia - Scientific Reports Scientific Reports - Integrative metabolomics and system pharmacology reveal the antioxidant blueprint of Psoralea corylifolia

#networkpharmacology #moleculardocking #lcms
www.nature.com/articles/s41...

Zhang et al. show that Sanghuang, a traditional medicinal fungus, may ameliorate #liverinjury and promote #regeneration by targeting multiple pathways including HIF-1α and MAPK signaling. doi.org/10.4103/REGE... #TraditionalChineseMedicine #NetworkPharmacology #MolecularDocking #MedSky #neuroskyence

Molecular Docking: An Emerging Tool for Target-Based Cancer Therapy

dl.begellhouse.com/journals/439...

#MolecularDocking #DrugDiscovery #ComputationalBiology #CRO

Activity of Coriandrum sativum methanolic leaf extracts against Eimeria papillata: a combined in vitro and in silico approach

This Open Chemistry study shows that Coriandrum sativum leaf extracts inhibit Eimeria papillata sporulation, with GC-MS & #MolecularDocking revealing that specific #Phytochemicals effectively target the TPK1 protein, disrupting parasite development.
#OpenAccess: doi.org/10.1515/chem...

Potential anticancer agents from genus Aerva based on tubulin targets: an in-silico integration of quantitative structure activity relationship (QSAR), molecular docking, simulation, drug-likeness, and density functional theory (DFT) analysis

By integrating 3D-#QSAR modeling, #MolecularDocking, & #MolecularDynamics simulations, this Open Chemistry study identified squalene as a tubulin-targeting #AntiCancer lead compound from the genus Aerva, with favorable #Pharmacokinetic profiles.
#OpenAccess: doi.org/10.1515/chem...

Rational Design and Molecular Docking-Based in Silico Affinity Analysis of Dioxabicyclo Octane Hybrids - Premier Science Dioxabicyclo[3.2.1] octane scaffold, 2, Autodock vina molecular docking, Dioxabicyclo[3.2.1]octane Heterocycle-fused analogs, In silico antidiabetic

doi.org/10.70389/PJS...

#moleculardocking #silico #SGLT2inhibitordiscovery #SGLT2inhibitor

Structural Bioinformatics; Molecular Docking Masterclass A-Z, Structural Bioinformatics: Proteomics, Molecular Docking and Virtual Screening

🧬 Why Molecular Docking is a MUST-HAVE skill in Drug Discovery

🎓 Ultimate Molecular Docking Masterclass – Start from Scratch
👉 Enroll here: www.udemy.com/course/ultim...

#MolecularDocking #DrugDiscovery #Bioinformatics #ComputationalChemistry #LifeSciences #UdemyCourse

Online Courses - Learn Anything, On Your Schedule | Udemy Udemy is an online learning and teaching marketplace with over 250,000 courses and 80 million students. Learn programming, marketing, data science and more.

Excited to announce my new Udemy course!
"Structural Bioinformatics; Molecular Docking Masterclass"
Perfect for students, researchers & professionals in Bioinformatics.

📘 Enroll here: www.udemy.com/course/ultim...

#MolecularDocking #Bioinformatics #MDSimulation #UdemyCourse #Research

Researchers identified four potential drug targets for #Gastric #SignetRingCell #Carcinoma, and #MolecularDocking identified #Neratinib as a promising therapeutic option, providing new avenues for cancer therapy. #medsky

#OpenAccess: www.sciencedirect.com/science/arti...

Phytochemical analysis and antioxidant activity of Azadirachta indica A. Juss from the Republic of Chad: in vitro and in silico studies Azadirachta indica , commonly known as neem or Mim in Chad, is recognized for its significant biological activities and is used for medicinal purposes. This study quantifies phenolic content,…

This study employed #HPLCMS to analyze the #Phytochemistry and identify potential #Antioxidant compounds in Azadirachta indica A. Juss species from the Republic of Chad. #MolecularDocking

Read this Open Chemistry #OpenAccess:

Architecting Tensor Core-Based Reductions for Irregular Molecular Docking Kernels Tensor Cores (TCs) are specialized hardware units designed for efficient matrix multiplication and are widely utilized in deep learning workloads. However, their adoption in more irregular high-per…

Architecting Tensor Core-Based Reductions for Irregular Molecular Docking Kernels

#CUDA #Chemistry #MolecularDocking #Package

hgpu.org?p=30318

Our article in network pharmacology and molecular docking studies of chicory #networkpharmacology #moleculardocking #chicory #systembiology #glucosidase

www.mdpi.com/1422-0067/26...

Biochemical insights into the anthelmintic and anti-inflammatory potential of sea cucumber extract: In vitro and in silico approaches Helminthiasis is a global parasitic disease, and current anthelmintics like albendazole are costly, toxic, and increasingly ineffective due to resistance. Marine organisms, such as Holothuria polii ,…

Holothuria polii extract shows potent #anthelmintic and #antiinflammatory activity, surpassing #Albendazole by inducing faster worm paralysis and death. Through #MolecularDocking, they identified strong tubulin-binding compounds.

#OpenAccess in Open Chemistry:

Molecular docking and dynamics simulations of bioactive terpenes from Catharanthus roseus essential oil targeting breast cancer Background Medicinal plants have been used against diseases due to their protective and curative role since undocumented history. Approximately 50% of anticancer drugs are based on phytoconstituents…

Using #MolecularDocking & dynamic simulations, this study investigated the anti-#BreastCancer effect of bioactive terpenes in Catharanthus roseus essential oil, and identified gamma terpinene, terpinen-4-ol, & limonene as lead compounds.

#OpenAccess:

Find our recent article on α-Glucosidase Inhibition-Guided Network Pharmacology and Molecular Docking of Chicory #IJMS #networkpharmacology #experimental #moleculardocking #chicory

www.mdpi.com/1422-0067/26...

#BOINC Central is an open platform for scientists.
I’ve decided to start creating tutorials and publishing them on #Medium.
The first tutorial, covering #Autodock, #Vina, and #Vinardo, is available: medium.com/@lestat.de.l...

#DrugDiscovery #VirtualScreening #HPC #MolecularDocking

COX-2 Inhibition by Bioactive Peptides from Peanut🥜Worm 🐛(Siphonosoma australe) Collagen Through in vitro Digestion Simulation
www.ftb.com.hr/archives/193...
#BioactivePeptides #cox2inhibition #MolecularDocking #peanutworm #collagen #chronicinflammation #SDG3 #SDG14 #ftbjournal #DiamondOpenAccess

Integrative metabolomics and system pharmacology reveal the antioxidant blueprint of Psoralea corylifolia - Scientific Reports Scientific Reports - Integrative metabolomics and system pharmacology reveal the antioxidant blueprint of Psoralea corylifolia

Just published in Nature Publishing Group #scientificreport #Psoraleacorylifolia #antioxidant #networkpharmacology #moleculardocking #natureportfolio
www.nature.com/articles/s41...

#MolecularDocking with #Vina and #Raccoon2 on #BOINC Central:
youtu.be/g7jago5-TvU

#MolecularDocking with #Vinardo on #BOINC Central:
youtu.be/dGiZbEje-Ok

#MolecularDocking with #Vina on #BOINC Central:
youtu.be/ypBh-Sw_jTg

#MolecularDocking with #Autodock on #BOINC Central:
youtu.be/NJ8sxnipMUs

Are you an academic researcher running #MolecularDocking?

Leverage #BOINC Central to access free, large-scale distributed computing for your #AutoDock #Vina jobs.
Our guide walks you through setup to submission:
github.com/BOINC/boinc-...

#DrugDiscovery #VirtualScreening #HPC

Resveratrol and Its Metabolite as Potential Allosteric Regulators of Monoamine Oxidase A Activity in the Brain and Liver Under Chronic Predator Stress Background: Resveratrol has been shown to modulate stress-related anxiety by reducing brain monoamine oxidase A (MAO-A) activity. However, the molecular mechanism underlying this neurochemical effect remains unknown. In this study, we employed in silico approaches to investigate the binding affinity of resveratrol and its predominant blood metabolite, resveratrol glucuronide, to specific sites on MAO-A. Methods: For the in silico analysis, we employed molecular docking and molecular dynamics simulations. Within the liver–brain axis, we investigated the role of hepatic MAO-A in the development of anxiety. The activity of whole-brain MAO-A was compared with its activity in specific brain regions, including the amygdala, hippocampus, and prefrontal cortex. Results: Our findings suggest the presence of an allosteric site on the enzyme that accommodates these compounds. Furthermore, in vivo experiments demonstrated that high-dose resveratrol suppresses MAO activity not only in the brain but also in the liver of stress-exposed rats. The in vivo results are interpreted in the context of an allosteric site on MAO-A in both the brain and liver, which may mediate the interaction with resveratrol and its metabolite. Conclusions: The primary outcomes of the study include the identification of the role of hepatic MAO-A in the development of anxiety-like behavior, as well as the determination of resveratrol dose ranges at which it functions as an allosteric modulator of MAO-A activity.

💻🕹️🌊🎯 #Docking+100 ns #Dynamics=🎮meets 🌊! #Resveratrol🍇+glucuronide buddy snuggled into a hidden MAO-A pocket (not the usual spot 👀)
Plot twist unlocked! 🔓✨ @mdpiopenaccess.bsky.social #MolecularDocking #Neuropharma doi.org/10.3390/biom...

💻🕹️🌊🎯 #Docking+100 ns #Dynamics=🎮meets 🌊! #Resveratrol🍇+glucuronide buddy snuggled into a hidden MAO-A pocket (not the usual spot 👀)
Plot twist unlocked! 🔓✨ @mdpiopenaccess.bsky.social #MolecularDocking #Neuropharma doi.org/10.3390/biom...

💻🕹️🌊🎯 #Docking+100 ns #Dynamics=🎮meets 🌊! #Resveratrol🍇+glucuronide buddy snuggled into a hidden MAO-A pocket (not the usual spot 👀)
Plot twist unlocked! 🔓✨ @mdpiopenaccess.bsky.social #MolecularDocking #Neuropharma doi.org/10.3390/biom...

Graphical abstract of: Benzyl alcohol synergistic effect with deltamethrin against Musca domestica with molecular docking of potential modes of action

A new #RESMedVetEnt article shows benzyl alcohol has a synergistic effect with #deltamethrin against #HouseFlies Musca domestica, and uses #MolecularDocking to explore potential modes of action 🪰

Read the article now🔽
doi.org/10.1111/mve.12807

@wiley.com

Promotional graphic with photographs of the two webinar speakers.

Presented by scientists from The CCDC and OpenEye, Cadence Molecular Sciences, this webinar includes a live demonstration using covalent and non-covalent protein–ligand docking examples.

Register 👉 ccdc-info.com/4iZWaTa

#CompChemSky #MolecularDocking #DrugDiscovery

Ten quick tips to perform meaningful and reproducible molecular docking calculations Author summary The ten quick tips presented here are aimed at understanding the drug target thoroughly and performing molecular docking to ensure maximum precision and biological relevance. The emphas...

Can you keep up? I sometimes feel like I can't, but remember you're not alone. Just keep reading.

Some tips for performing meaningful and reproducible docking calculations.
journals.plos.org/ploscompbiol...

#docking #moleculardocking #liganddocking #compchem