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Computational Approaches and Drug Discovery: Where Are We Going?

Molecules (Basel, Switzerland), 2024-02, Vol.29 (5), p.969

2024

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Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics

Molecules (Basel, Switzerland), 2021-12, Vol.26 (24), p.7500

2021

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Sulfonamide Moiety as "Molecular Chimera" in the Design of New Drugs

Current medicinal chemistry, 2023, Vol.30 (2), p.128

2023

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Hypokalemia in Patients with COVID-19

Clinical and experimental nephrology, 2021-04, Vol.25 (4), p.401-409

2021

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Evaluation of the IKKβ Binding of Indicaxanthin by Induced-Fit Docking, Binding Pose Metadynamics, and Molecular Dynamics

Frontiers in pharmacology, 2021-09, Vol.12, p.701568-701568

2021

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Targeting Nonsense: Optimization of 1,2,4-Oxadiazole TRIDs to Rescue CFTR Expression and Functionality in Cystic Fibrosis Cell Model Systems

International journal of molecular sciences, 2020-09, Vol.21 (17), p.6420

2020

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Strategies against Nonsense: Oxadiazoles as Translational Readthrough-Inducing Drugs (TRIDs)

International journal of molecular sciences, 2019-07, Vol.20 (13), p.3329

2019

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Immunoproteasome and Non-Covalent Inhibition: Exploration by Advanced Molecular Dynamics and Docking Methods

Molecules (Basel, Switzerland), 2021-07, Vol.26 (13), p.4046

2021

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In Silico Design, Synthesis, and Biological Evaluation of Anticancer Arylsulfonamide Endowed with Anti-Telomerase Activity

Pharmaceuticals (Basel, Switzerland), 2022-01, Vol.15 (1), p.82

2022

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Virtual Screening Strategy and In Vitro Tests to Identify New Inhibitors of the Immunoproteasome

International journal of molecular sciences, 2023-06, Vol.24 (13), p.10504

2023

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Machine learning in predicting respiratory failure in patients with COVID-19 pneumonia-Challenges, strengths, and opportunities in a global health emergency

PloS one, 2020-11, Vol.15 (11), p.e0239172-e0239172

2020

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Synthesis, In Vitro and In Silico Analysis of New Oleanolic Acid and Lupeol Derivatives against Leukemia Cell Lines: Involvement of the NF-κB Pathway

International journal of molecular sciences, 2022-06, Vol.23 (12), p.6594

2022

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Investigating the Inhibition of FTSJ1, a Tryptophan tRNA-Specific 2'-O-Methyltransferase by NV TRIDs, as a Mechanism of Readthrough in Nonsense Mutated CFTR

International journal of molecular sciences, 2023-06, Vol.24 (11), p.9609

2023

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Readthrough Approach Using NV Translational Readthrough-Inducing Drugs (TRIDs): A Study of the Possible Off-Target Effects on Natural Termination Codons (NTCs) on TP53 and Housekeeping Gene Expression

International journal of molecular sciences, 2023-10, Vol.24 (20), p.15084

2023

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Deciphering the Potential of Pre and Pro-Vitamin D of Mushrooms against Mpro and PLpro Proteases of COVID-19: An In Silico Approach

Molecules (Basel, Switzerland), 2022-08, Vol.27 (17), p.5620

2022

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Nonsense codons suppression. An acute toxicity study of three optimized TRIDs in murine model, safety and tolerability evaluation

Biomedicine & pharmacotherapy, 2022-12, Vol.156, p.113886-113886, Article 113886

2022

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Fighting Antibiotic Resistance: New Pyrimidine-Clubbed Benzimidazole Derivatives as Potential DHFR Inhibitors

Molecules (Basel, Switzerland), 2023-01, Vol.28 (2), p.501

2023

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Phytol and Heptacosane Are Possible Tools to Overcome Multidrug Resistance in an In Vitro Model of Acute Myeloid Leukemia

Pharmaceuticals (Basel, Switzerland), 2022-03, Vol.15 (3), p.356

2022

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Virtual lock-and-key approach: The in silico revival of Fischer model by means of molecular descriptors

European journal of medicinal chemistry, 2011-09, Vol.46 (9), p.4274-4280

2011

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Exploring the SARS-CoV-2 Proteome in the Search of Potential Inhibitors via Structure-Based Pharmacophore Modeling/Docking Approach

Computation, 2020-09, Vol.8 (3), p.77

2020

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Acid base disorders in patients with COVID-19

International urology and nephrology, 2022-02, Vol.54 (2), p.405-410

2022

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Indicaxanthin from Opuntia ficus-indica Crosses the Blood–Brain Barrier and Modulates Neuronal Bioelectric Activity in Rat Hippocampus at Dietary-Consistent Amounts

Journal of agricultural and food chemistry, 2015-08, Vol.63 (33), p.7353-7360

2015

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In Vitro Modulation of P-Glycoprotein Activity by Euphorbia intisy Essential Oil on Acute Myeloid Leukemia Cell Line HL-60R

Pharmaceuticals (Basel, Switzerland), 2021-01, Vol.14 (2), p.111

2021

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Redox Properties, Bioactivity and Health Effects of Indicaxanthin, a Bioavailable Phytochemical from Opuntia ficus indica , L.: A Critical Review of Accumulated Evidence and Perspectives

Antioxidants, 2022-11, Vol.11 (12), p.2364

2022

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Computational Approaches and Drug Discovery: Where Are We Going?

Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics

Sulfonamide Moiety as "Molecular Chimera" in the Design of New Drugs

Hypokalemia in Patients with COVID-19

Evaluation of the IKKβ Binding of Indicaxanthin by Induced-Fit Docking, Binding Pose Metadynamics, and Molecular Dynamics

Targeting Nonsense: Optimization of 1,2,4-Oxadiazole TRIDs to Rescue CFTR Expression and Functionality in Cystic Fibrosis Cell Model Systems

Strategies against Nonsense: Oxadiazoles as Translational Readthrough-Inducing Drugs (TRIDs)

Immunoproteasome and Non-Covalent Inhibition: Exploration by Advanced Molecular Dynamics and Docking Methods

In Silico Design, Synthesis, and Biological Evaluation of Anticancer Arylsulfonamide Endowed with Anti-Telomerase Activity

Virtual Screening Strategy and In Vitro Tests to Identify New Inhibitors of the Immunoproteasome

Machine learning in predicting respiratory failure in patients with COVID-19 pneumonia-Challenges, strengths, and opportunities in a global health emergency

Synthesis, In Vitro and In Silico Analysis of New Oleanolic Acid and Lupeol Derivatives against Leukemia Cell Lines: Involvement of the NF-κB Pathway

Investigating the Inhibition of FTSJ1, a Tryptophan tRNA-Specific 2'-O-Methyltransferase by NV TRIDs, as a Mechanism of Readthrough in Nonsense Mutated CFTR

Readthrough Approach Using NV Translational Readthrough-Inducing Drugs (TRIDs): A Study of the Possible Off-Target Effects on Natural Termination Codons (NTCs) on TP53 and Housekeeping Gene Expression

Deciphering the Potential of Pre and Pro-Vitamin D of Mushrooms against Mpro and PLpro Proteases of COVID-19: An In Silico Approach

Nonsense codons suppression. An acute toxicity study of three optimized TRIDs in murine model, safety and tolerability evaluation

Fighting Antibiotic Resistance: New Pyrimidine-Clubbed Benzimidazole Derivatives as Potential DHFR Inhibitors

Phytol and Heptacosane Are Possible Tools to Overcome Multidrug Resistance in an In Vitro Model of Acute Myeloid Leukemia

Virtual lock-and-key approach: The in silico revival of Fischer model by means of molecular descriptors

Exploring the SARS-CoV-2 Proteome in the Search of Potential Inhibitors via Structure-Based Pharmacophore Modeling/Docking Approach

Acid base disorders in patients with COVID-19

Indicaxanthin from Opuntia ficus-indica Crosses the Blood–Brain Barrier and Modulates Neuronal Bioelectric Activity in Rat Hippocampus at Dietary-Consistent Amounts

In Vitro Modulation of P-Glycoprotein Activity by Euphorbia intisy Essential Oil on Acute Myeloid Leukemia Cell Line HL-60R

The impact of tocilizumab on respiratory support states transition and clinical outcomes in COVID-19 patients. A Markov model multi-state study

Redox Properties, Bioactivity and Health Effects of Indicaxanthin, a Bioavailable Phytochemical from Opuntia ficus indica , L.: A Critical Review of Accumulated Evidence and Perspectives

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