A5045510134- Computational Drug Discovery Methods
- Natural Antidiabetic Agents Studies
- Synthesis and biological activity
- Natural product bioactivities and synthesis
- Synthesis and bioactivity of alkaloids
- Chromatography in Natural Products
- Enzyme function and inhibition
- Protein Degradation and Inhibitors
- vaccines and immunoinformatics approaches
- Phytochemical Studies and Bioactivities
- Chemical Synthesis and Analysis
- Phytochemicals and Antioxidant Activities
- Phytochemistry and Biological Activities
- Plant biochemistry and biosynthesis
- Phytochemical compounds biological activities
- Synthesis and pharmacology of benzodiazepine derivatives
- Synthesis and Reactivity of Heterocycles
Moffitt Cancer Center
2024
Sidi Mohamed Ben Abdellah University
2019-2022
Oncogenic Kirsten RAt Sarcoma (KRAS) mutations are attractive targets in non-small-cell lung cancer (NSCLC). Thus, the objective of this work is to discover promising inhibitors that target protein using silico methods have become increasingly cost-effective research and development drugs. In study, 24 triterpenoid saponins were selected for designing potent different methods: quantitative structure activity relationships (QSAR) analysis, homology modeling, as well molecular docking,...
Haloxylon scoparium is a plant widely used in traditional medicine for the treatment of diabetes. Hence, this study focuses on mineralogical and chemical composition evaluation antidiabetic antioxidant activities aerial part species. The analysis was done by inductively coupled plasma atomic emission spectrometry (ICP-AES). phytochemical consisted preparation different extracts from aqueous organic extraction using Soxhlet cold maceration. Then, screening performed powder extracts, which...
Abstract In this Opinion article, we confront the role of artificial intelligence (AI) in targeting and understanding resistance to targeted therapy using most frequently mutated oncoprotein family human cancer, rat sarcoma virus guanosine triphosphate hydrolases (RAS GTPases), here Kirsten RAS (KRAS), as an example. Aberrant regulation active GTP-bound state KRAS is associated with tumourigenesis, aggressive disease, poor prognosis. mutations (eg, G12C, G12D, G12V, G13D, inter al.) are...
The field of artificial intelligence such as neural networks (ANNs) and partial least squares regression (PLS-R) are the methods choice for quantitative structure activity relationship (QSAR) correlation. Here, we have applied 2D-QSAR approach on a series isonicotinamides derivatives Glycogen synthase kinase-3 beta (GSK-3β) inhibitors using PLS-R ANN methods. models were generated validated data set 35 molecules. best predictive by gave highly significant square correlation coefficient (r...
Developing machine learning algorithms have become important tools in drug discovery process. Nowadays, a variety of are used quantitative structure-activity relationships (QSARs) to establish QSAR models. The 2D-QSAR analysis involves the study between molecular descriptors and biological activity by using algorithms, such as partial least squares (PLS) artificial neural networks (ANNs). best linear model was developed through gave high predictive ability (R2 = 0.87, F=52.80, R <sup...
The optimization of the ADME properties (Absorption, Distribution, Metabolism and Elimination) is most important goal to achieve, especially in early into drug discovery stages. We had chosen QSAR method relate these cytotoxicity lupane-type saponins, an attempt illustrate organic compounds react with living systems. PLS ANN methods were used link activity properties. descriptors computed by Molecular Operating Environnement software. In current work, three selected analysis R 2 = 0.75,...
Harmine and its derivatives are an important class of natural molecules for fighting cancer. Researching the physical characteristics involved in this activity provides crucial keys to develop new which more active less toxic. For purpose, a series 50 harmine were studied using molecular modelling, namely 2D-QSAR analysis docking. The best model was developed correlating three most descriptors with cytotoxic MLR ANN. statistical indicates high performance established models (R2MLR = 0.77,...
Abstract Human Phosphatidylethanolamine Binding Protein 1 (hPEBP1) is a novel target affecting numerous cellular signaling pathways involving in the formation of metastases. It can be used treatment many cases cancer. For these reasons, Pharmaceutical Companies use computational approaches, including Multi-QSAR (2D, 3D, and Hologram QSAR) analysis, Homology modeling molecular docking analysis dynamic simulations to accelerate drug discovery process. In this paper, QSAR was conducted using...