355 results on '"Bello, Martiniano"'
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2. Evaluation of structural and thermodynamic insight of ERβ with DPN and derivatives through MMGBSA/MMPBSA methods
3. In silico design and cell-based evaluation of two dual anti breast cancer compounds targeting Bcl-2 and GPER
4. Structural basis of Nrf2 activation by flavonolignans from silymarin
5. CDK4 as a phytochemical based anticancer drug target
6. Interactions of a boron-containing levodopa derivative on D2 dopamine receptor and its effects in a Parkinson disease model
7. Computational analysis uncovers the deleterious SNPs along with the mutational spectrum of p53 gene and its differential expression pattern in pan-cancer
8. Unveiling the Mechanisms of EGCG–p53 Interactions through Molecular Dynamics Simulations
9. Evaluation of Urtica dioica Phytochemicals against Therapeutic Targets of Allergic Rhinitis Using Computational Studies
10. Energetic and structural basis for the differences in infectivity between the wild-type and mutant spike proteins of SARS-CoV-2 in the Mexican population
11. Structural analogues of existing anti-viral drugs inhibit SARS-CoV-2 RNA dependent RNA polymerase: A computational hierarchical investigation
12. Prediction of potential inhibitors of the dimeric SARS-CoV2 main proteinase through the MM/GBSA approach
13. Complexation of peptide epitopes with G4-PAMAM dendrimer through ligand diffusion molecular dynamic simulations
14. Ecologización de la industria farmacéutica: la química verde en el desarrollo de medicamentos
15. Determining Structural Changes for Ligand Recognition between Human and Rat Phosphorylated BACE1 in Silico and Its Phosphorylation by GSK3β at Thr252 by in Vitro Studies
16. Exploring the inhibitory activity of valproic acid against the HDAC family using an MMGBSA approach
17. Dissecting the molecular recognition of dual lapatinib derivatives for EGFR/HER2
18. Structural insights into SARS-CoV-2 spike protein and its natural mutants found in Mexican population
19. Complexation of methotrexate via ligand diffusion molecular dynamic simulations under neutral, basic, and acidic conditions
20. Structural Insight of the Anticancer Properties of Doxazosin on Overexpressing EGFR/HER2 Cell Lines
21. Antineoplastic effect of compounds C14 and P8 on TNBC and radioresistant TNBC cells by stabilizing the K-Ras4BG13D/PDE6δ complex.
22. Evaluation of Structural and Thermodynamic Insight of ERβ With DPN and Derivatives Through MMGBSA/MMPBSA Methods
23. Cell-based assays and molecular dynamics analysis of a boron-containing agonist with different profiles of binding to human and guinea pig beta2 adrenoceptors
24. Binding free energy calculations using MMPB/GBSA approaches for PAMAM-G4-drug complexes at neutral, basic and acid pH conditions
25. Identification of saquinavir as a potent inhibitor of dimeric SARS-CoV2 main protease through MM/GBSA
26. Hydroxamic acid derivatives as HDAC1, HDAC6 and HDAC8 inhibitors with antiproliferative activity in cancer cell lines
27. Design of Drugs by Filtering Through ADMET, Physicochemical and Ligand-Target Flexibility Properties
28. Molecular dynamics simulations depict structural motions of the whole human aryl hydrocarbon receptor influencing its binding of ligands and HSP90.
29. Evaluating the ability of end-point methods to predict the binding affinity tendency of protein kinase inhibitors
30. Identification of peptide epitopes of the gp120 protein of HIV-1 capable of inducing cellular and humoral immunity
31. Targeting quorum sensing by designing azoline derivatives to inhibit the N-hexanoyl homoserine lactone-receptor CviR: Synthesis as well as biological and theoretical evaluations
32. Dynamic and thermodynamic impact of L94A, W100A, and W100L mutations on the D2 dopamine receptor bound to risperidone
33. The small organic molecule C19 binds and strengthens the KRAS4b-PDEδ complex and inhibits growth of colorectal cancer cells in vitro and in vivo
34. Microsecond MD Simulations to Explore the Structural and Energetic Differences between the Human RXRα-PPARγ vs. RXRα-PPARγ-DNA
35. 131I-C19 Iodide Radioisotope and Synthetic I-C19 Compounds as K-Ras4B–PDE6δ Inhibitors: A Novel Approach against Colorectal Cancer—Biological Characterization, Biokinetics and Dosimetry
36. Molecular Basis of Inhibitory Mechanism of Naltrexone and Its Metabolites through Structural and Energetic Analyses
37. Study of new interactions of glitazoneʼs stereoisomers and the endogenous ligand 15d-PGJ2 on six different PPAR gamma proteins
38. Predicting peptide vaccine candidates against H1N1 influenza virus through theoretical approaches
39. Structure and dynamics of β-lactoglobulin in complex with dodecyl sulfate and laurate: A molecular dynamics study
40. Structural basis of Nrf2 activation by flavonolignans from silymarin
41. Structural and energetic differences between the human RXRα–PPARγ heterodimer with and without DNA binding
42. Dihydropyrazole-Carbohydrazide Derivatives with Dual Activity as Antioxidant and Anti-Proliferative Drugs on Breast Cancer Targeting the HDAC6
43. In silico and in vivo studies of gp120-HIV-derived peptides in complex with G4-PAMAM dendrimers
44. Dynamic and thermodynamic impact of L94A, W100A, and W100L mutations on the D2 dopamine receptor bound to risperidone
45. Seeking potential anticonvulsant agents that target GABAA receptors using experimental and theoretical procedures
46. Interactions of a boron-containing levodopa derivative on D2 dopamine receptor and its effects in a Parkinson disease model
47. In silico design of HDAC6 inhibitors with neuroprotective effects
48. Desarrollo de nuevos fármacos por computadora
49. Mapping the intrinsically disordered properties of the flexible loop domain of Bcl-2: a molecular dynamics simulation study
50. In silico design of HDAC6 inhibitors with neuroprotective effects.
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