335 results on '"Guedes, Rita C."'
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2. Inferring molecular inhibition potency with AlphaFold predicted structures
3. Novel DNA Repair Inhibitors Targeting XPG to Enhance Cisplatin Therapy in Non-Small Cell Lung Cancer: Insights from In Silico and Cell-Based Studies.
4. Development of New Drugs to Treat Tuberculosis Based on the Dinitrobenzamide Scaffold
5. Cyclodextrin solubilization and complexation of antiretroviral drug lopinavir: In silico prediction; Effects of derivatization, molar ratio and preparation method
6. Unveiling Novel ERCC1–XPF Complex Inhibitors: Bridging the Gap from In Silico Exploration to Experimental Design
7. Decoding the secrets: how conformational and structural regulators inhibit the human 20S proteasome
8. New Scaffolds of Proteasome Inhibitors: Boosting Anticancer Potential by Exploiting the Synergy of In Silico and In Vitro Methodologies
9. Glossary of terms used in chemoinformatics of natural products: fundamental principles
10. 11. Drug target prediction using chem- and bioinformatics
11. Phenotypic high-throughput screening platform identifies novel chemotypes for necroptosis inhibition
12. Using Machine Learning and Molecular Docking to Leverage Urease Inhibition Data for Virtual Screening
13. Cysteine redox post-translational modifications: the missing link between redox-signalling and mitochondrial dynamics and function in Parkinson’s disease?
14. Exploring Drug Diffusion through a Membrane: A Physical Chemistry Experiment for Health and Life Sciences Undergraduate Students
15. Key-properties outlook of a levofloxacin-loaded acrylic bone cement with improved antibiotic delivery
16. Bromoditerpenes from the Red Seaweed Sphaerococcus coronopifolius as Potential Cytotoxic Agents and Proteasome Inhibitors and Related Mechanisms of Action
17. Brain endothelial STING1 activation by Plasmodium -sequestered heme promotes cerebral malaria via type I IFN response
18. Probing the aurone scaffold against Plasmodium falciparum: Design, synthesis and antimalarial activity
19. Phenotypic screening identifies a new oxazolone inhibitor of necroptosis and neuroinflammation
20. Harnessing Protein-Ligand Interaction Fingerprints to Predict New Scaffolds of RIPK1 Inhibitors
21. Multi-Targeting Approach in Glioblastoma Using Computer-Assisted Drug Discovery Tools to Overcome the Blood–Brain Barrier and Target EGFR/PI3Kp110β Signaling
22. Therapeutic targeting of PD-1/PD-L1 blockade by novel small-molecule inhibitors recruits cytotoxic T cells into solid tumor microenvironment
23. Exploring the Chemical Space of Urease Inhibitors to Extract Meaningful Trends and Drivers of Activity
24. Disclosing the antitumour potential of the marine bromoditerpene sphaerococcenol A on distinct cancer cellular models
25. Five-membered iminocyclitol α-glucosidase inhibitors: Synthetic, biological screening and in silico studies
26. Revisiting Proteasome Inhibitors: Molecular Underpinnings of Their Development, Mechanisms of Resistance and Strategies to Overcome Anti-Cancer Drug Resistance
27. Identification of new antimalarial leads by use of virtual screening against cytochrome bc1
28. Design, synthesis and evaluation of 3-methylene-substituted indolinones as antimalarials
29. An In Silico and an In Vitro Inhibition Analysis of Glycogen Phosphorylase by Flavonoids, Styrylchromones, and Pyrazoles
30. Antiplasmodial Drugs in the Gas Phase: A CID and DFT Study of Quinolon-4(1H)-Imine Derivatives
31. Synthesis and evaluation of vinyl sulfones as caspase-3 inhibitors. A structure–activity study
32. Exploring EZH2-Proteasome Dual-Targeting Drug Discovery through a Computational Strategy to Fight Multiple Myeloma
33. Novel anti-Plasmodial hits identified by virtual screening of the ZINC database
34. Pyrazoles as novel protein tyrosine phosphatase 1B (PTP1B) inhibitors: An in vitro and in silico study
35. Modulation of Human Phenylalanine Hydroxylase by 3-Hydroxyquinolin-2(1H)-One Derivatives
36. Synthesis of Computationally Designed 2,5(6)-Benzimidazole Derivatives via Pd-Catalyzed Reactions for Potential E. coli DNA Gyrase B Inhibition
37. Computational Modulation of the V3 Region of Glycoprotein gp125 of HIV-2
38. The 1,4-naphthoquinone scaffold in the design of cysteine protease inhibitors
39. Design of a New Gemini Lipoaminoacid with Immobilized Lipases Based on an Eco-Friendly Biosynthetic Process
40. Energetics of hydroxybenzoic acids and of the corresponding carboxyphenoxyl radicals. Intramolecular hydrogen bonding in 2-hydroxybenzoic acids
41. Effects of halogen substitution on the photochemical properties of hypericin
42. Theoretical characterization of aflatoxins and their phototoxic reactions
43. Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes–7
44. 3-Oxo-β-sultam as a Sulfonylating Chemotype for Inhibition of Serine Hydrolases and Activity-Based Protein Profiling
45. Unlocking the Potential of HK2 in Cancer Metabolism and Therapeutics
46. Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes–6
47. Theoretical Studies of Photodynamic Drugs and Phototoxic Reactions
48. Theoretical study of hypericin
49. Pyridine-Containing Macrocycles Display MMP-2/9 Inhibitory Activity and Distinct Effects on Migration and Invasion of 2D and 3D Breast Cancer Models
50. To hit or not to hit: Large-scale sequence analysis and structure characterization of influenza A NS1 unlocks new antiviral target potential
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