Suchergebnisse - "Ouassaf M"

Molecular Docking and Dynamics Simulation of Holothuria scabra In Non-Small Cell Lung Cancer Through Inhibition of EGFR and KRAS Pathways.

Autoren: Nugraha, Ikhwandi C. Febriza, Ami

Quelle: Tropical Journal of Natural Product Research; Oct2025, Vol. 9 Issue 10, p5077-5084, 8p

Schlagwörter: NON-small-cell lung carcinoma, EPIDERMAL growth factor receptors, BIOACTIVE compounds, MOLECULAR docking, DYNAMIC simulation, DRUG discovery, SEA cucumbers, CANCER genes

2D-QSAR-guided design of potent carbamate-based inhibitors of acetylcholinesterase.

Autoren: Khedraoui, Meriem Karim, El Mehdi Abchir, Oussama et al.

Quelle: PLoS ONE; 5/20/2025, Vol. 20 Issue 5, p1-18, 18p

Schlagwörter: ALZHEIMER'S disease, QSAR models, MOLECULAR docking, CARBAMATE derivatives, ACETYLCHOLINESTERASE inhibitors

Virtual screening of potential inhibitors against catechol-o-methyltransferase (COMT) for temporomandibular joint disorders.

Autoren: Thorat, Siddhant Nagachandran, K. S Varghese, Remmiya M. et al.

Quelle: Journal of Orthodontic Science; Sep2025, Vol. 14 Issue 1, p1-6, 6p

Schlagwörter: TEMPOROMANDIBULAR disorders, CATECHOL-O-methyltransferase, CHEMICAL affinity, VIRTUAL high-throughput screening (Drug development), COMPUTER-assisted drug design, PHARMACOPHORE, DRUG discovery, MOLECULAR docking

Synthesis, In Vitro Anti-Inflammatory Activity, Molecular Docking, Molecular Dynamics and DFT Calculations of Thiazoline-2-Thione Derivatives.

Autoren: Farial, Bahaz Lotfi, Bourougaa Takoua, Belghit et al.

Quelle: Applied Sciences (2076-3417); Jun2025, Vol. 15 Issue 11, p6095, 23p

Schlagwörter: MOLECULAR dynamics, MOLECULAR docking, ANTI-inflammatory agents, NONSTEROIDAL anti-inflammatory agents, DRUG development, ASPIRIN

Virtual Screening of Novel Benzothiozinone Derivatives to Predict Potential Inhibitors of Mycobacterium Tuberculosis Kinases 2D-QSAR, Molecular Docking, MM-PBSA Dynamics Simulations, and ADMET Properties.

Autoren: Guendouzi, Abdelmadjid Belkhiri, Lotfi Slimani, Zakaria et al.

Quelle: International Journal of Molecular Sciences; Jun2025, Vol. 26 Issue 11, p5129, 18p

Schlagwörter: VIRTUAL high-throughput screening (Drug development), MYCOBACTERIUM tuberculosis, MOLECULAR dynamics, MOLECULAR docking, DRUG development, PROTEIN-ligand interactions

Structure-based virtual screening, ADMET analysis, and molecular dynamics simulation of Moroccan natural compounds as candidates for the SARS-CoV-2 inhibitors.

Autoren: Abchir, Oussama Nour, Hassan Daoui, Ossama et al.

Quelle: Natural Product Research; Dec2024, Vol. 38 Issue 24, p4347-4354, 8p

Schlagwörter: MOLECULAR dynamics, MOLECULAR docking, SARS-CoV-2, PLANT diversity, VACCINE effectiveness

Computational design of quinazolin-4(3H)-one derivatives as multitarget inhibitors against angiogenesis and metabolic reprogramming to help overcome cancer resistance.

Autoren: Baammi, Soukayna Daoud, Rachid Allali, Achraf El

Quelle: Arabian Journal of Chemistry; Nov2025, Vol. 18 Issue 11, p1-13, 13p

Schlagwörter: KINASE inhibitors, PROTEIN-tyrosine kinases, QUINAZOLINONES, NEOVASCULARIZATION, DRUG resistance in cancer cells, MOLECULAR docking, METABOLIC reprogramming, QSAR models

Computer-Aided Drug Design and Drug Discovery.

Autoren: Mihai, Dragos Paul Nitulescu, George Mihai

Quelle: Pharmaceuticals (14248247); Mar2025, Vol. 18 Issue 3, p436, 5p

Schlagwörter: DRUG discovery, COMPUTER-assisted drug design, PROTEIN-tyrosine kinases, AURORA kinases, DRUG target, THIADIAZOLES

Predicting the Anti-SARS-CoV-2 Potential of Isoquinoline Alkaloids from Brazilian Siparunaceae Species Using Chemometric Tools.

Autoren: Gomes, Brendo Araujo Fernandes, Diégina Araújo Mendonça, Simony Carvalho et al.

Quelle: International Journal of Molecular Sciences; Jan2025, Vol. 26 Issue 2, p633, 32p

Schlagwörter: MOLECULAR dynamics, TRADITIONAL medicine, PROTEIN receptors, MOLECULAR docking, COVID-19 pandemic, ISOQUINOLINE alkaloids

Rosemarinic Acid-Induced Destabilization of Aβ Peptides: Insights from Molecular Dynamics Simulations.

Autoren: Zhao, Liang Jiang, Weiye Zhu, Zehui et al.

Quelle: Foods; Dec2024, Vol. 13 Issue 24, p4170, 16p

Schlagwörter: ROSMARINIC acid, ALZHEIMER'S disease, MOLECULAR dynamics, NEUROFIBRILLARY tangles, AMYLOID plaque

Phytochemical analysis, antimicrobial and antioxidant activities of essential oils of the species Artemisia mesatlantica maire: in vitro and in silico approaches.

Autoren: Chebbac, Khalid Abchir, Oussama Chalkha, Mohammed et al.

Quelle: CyTA: Journal of Food; 2024, Vol. 22 Issue 1, p1-19, 19p

Schlagwörter: MOLECULAR dynamics, ESSENTIAL oils, MOLECULAR docking, ASPERGILLUS flavus, OXIDANT status

In Silico Design of Novel Piperazine-Based mTORC1 Inhibitors Through DFT, QSAR and ADME Investigations.

Autoren: Karim, El Mehdi Abchir, Oussama Nour, Hassan et al.

Quelle: Biophysica; Dec2024, Vol. 4 Issue 4, p517-529, 13p

Schlagwörter: FRONTIER orbitals, QSAR models, STRUCTURE-activity relationships, RENAL cell carcinoma, DRUG target, BREAST

Dual Functionality of Papaya Leaf Extracts: Anti-Coronavirus Activity and Anti-Inflammation Mechanism.

Autoren: Cao, Yujia Lai, Kah-Man Fu, Kuo-Chang et al.

Quelle: Foods; Oct2024, Vol. 13 Issue 20, p3274, 17p

Schlagwörter: NITRIC-oxide synthases, COVID-19, ORGANIC solvents, WESTERN immunoblotting, VIRUS diseases, PAPAYA, ETHYL acetate

Application of in-silico drug discovery techniques to discover a novel hit for target-specific inhibition of SARS-CoV-2 Mpro's revealed allosteric binding with MAO-B receptor: A theoretical study to find a cure for post-covid neurological disorder.

Autoren: Zaki, Magdi E. A. AL-Hussain, Sami A. Al-Mutairi, Aamal A. et al.

Quelle: PLoS ONE; 1/16/2024, Vol. 19 Issue 1, p1-34, 34p

Schlagwörter: DRUG discovery, COVID-19 pandemic, COVID-19, SARS-CoV-2, NEUROLOGICAL disorders

TARGETING THE MAIN PROTEASE AND THE SPIKE PROTEIN OF SARS-CoV-2 WITH NATURALLY OCCURRING COMPOUNDS FROM SOME CAMEROONIAN MEDICINAL PLANTS: AN IN-SILICO STUDY FOR DRUG DESIGNING.

Autoren: FOUEDJOU, R. T. FOGANG, H. P. D. OUASSAF, M. et al.

Quelle: Journal of the Chilean Chemical Society; 2022, Vol. 67 Issue 3, p5602-5614, 13p

Schlagwörter: PROTEOLYTIC enzymes, VIRUS diseases, CORONAVIRUS spike protein, ORANGES, MEDICINAL plants, RESPIRATORY infections, DRUG design, BINDING energy, MOLECULAR docking, PHARMACOKINETICS

Discovery of novel bromodomain-containing protein 4 (BRD4-BD1) inhibitors combined with 3d-QSAR, molecular docking and molecular dynamics in silico.

Autoren: Liu, Rong Chen, Xiaodie Li, Jiali et al.

Quelle: Journal of Biomolecular Structure & Dynamics; Sep2025, Vol. 43 Issue 15, p8514-8531, 18p

Mechanistic QSAR modeling derived virtual screening, drug repurposing, ADMET and in-vitro evaluation to identify anticancer lead as lysine-specific demethylase 5a inhibitor.

Autoren: Jawarkar, Rahul D. Zaki, Magdi E. A. Al-Hussain, Sami A. et al.

Quelle: Journal of Biomolecular Structure & Dynamics; Sep2025, Vol. 43 Issue 15, p8468-8498, 31p

Network Pharmacology, Molecular Docking and Molecular Dynamics Studies to Predict the Molecular Targets and Mechanisms of Action of Melissa officinalis Phytoconstituents in Type-2 Diabetes Mellitus.

Autoren: Ononamadu, Chimaobi J. Ahmed, Ziyad Ben Seidel, Veronique

Quelle: Plants (2223-7747); Sep2025, Vol. 14 Issue 18, p2828, 38p

Schlagwörter: TYPE 2 diabetes, INSULIN resistance, MOLECULAR dynamics, MOLECULAR docking, METABOLITES, LEMON balm, PHARMACOLOGY, BIOACTIVE compounds

Investigation of bioremediation for glyphosate and its metabolite in soil using arbuscular mycorrhizal GmHsp60 protein: a molecular docking and molecular dynamics simulations approach.

Autoren: Abdizadeh, Tooba Rezaei, Somayeh Emadi, Zahra et al.

Quelle: Journal of Biomolecular Structure & Dynamics; Aug(late) 2025, Vol. 43 Issue 13, p7114-7138, 25p

Insights into the inhibitory potential of novel hydrazinyl thiazole-linked indenoquinoxaline against alpha-amylase: a comprehensive QSAR, pharmacokinetic, and molecular modeling study.

Autoren: Abchir, Oussama Yamari, Imane Shtaiwi, Amneh Mohammad et al.

Quelle: Journal of Biomolecular Structure & Dynamics; August (early)2025, Vol. 43 Issue 12, p5701-5718, 18p