Novel VO (IV) complexes derived from a macrochelates: Synthesis, characterization, molecular modeling and in vivo insulin‐mimic activity studies

2020 ◽  
Vol 34 (9) ◽  
Author(s):  
Ola A. El‐Gammal ◽  
M. Gaber ◽  
Sh. A. Mandour
Keyword(s):  
Molecular Modeling ◽  
Insulin Mimic

scholarly journals Design, Synthesis, Molecular Modeling and Antitumor Evaluation of Novel Indolyl-Pyrimidine Derivatives with EGFR Inhibitory Activity

Molecules ◽  
2021 ◽  
Vol 26 (7) ◽  
pp. 1838
Author(s):  
Naglaa M. Ahmed ◽  
Mahmoud M. Youns ◽  
Moustafa K. Soltan ◽  
Ahmed M. Said
Keyword(s):  
Molecular Modeling ◽  
Antitumor Activity ◽  
Cell Lines ◽  
Cancer Cell ◽  
Antiproliferative Activity ◽  
Antitumor Agents ◽  
Cancer Cell Lines ◽  
Normal Cells

Scaffolds hybridization is a well-known drug design strategy for antitumor agents. Herein, series of novel indolyl-pyrimidine hybrids were synthesized and evaluated in vitro and in vivo for their antitumor activity. The in vitro antiproliferative activity of all compounds was obtained against MCF-7, HepG2, and HCT-116 cancer cell lines, as well as against WI38 normal cells using the resazurin assay. Compounds 1–4 showed broad spectrum cytotoxic activity against all these cancer cell lines compared to normal cells. Compound 4g showed potent antiproliferative activity against these cell lines (IC50 = 5.1, 5.02, and 6.6 μM, respectively) comparable to the standard treatment (5-FU and erlotinib). In addition, the most promising group of compounds was further evaluated for their in vivo antitumor efficacy against EAC tumor bearing mice. Notably, compound 4g showed the most potent in vivo antitumor activity. The most active compounds were evaluated for their EGFR inhibitory (range 53–79 %) activity. Compound 4g was found to be the most active compound against EGFR (IC50 = 0.25 µM) showing equipotency as the reference treatment (erlotinib). Molecular modeling study was performed on compound 4g revealed a proper binding of this compound inside the EGFR active site comparable to erlotinib. The data suggest that compound 4g could be used as a potential anticancer agent.

scholarly journals Binary and Ternary Complexes of Arteether β-CD - Characterization, Molecular Modeling and in Vivo Studies

2011 ◽  
Vol 02 (03) ◽  
pp. 212-225 ◽  
Author(s):  
Renu Chadha ◽  
Sushma Gupta ◽  
Natasha Pathak ◽  
Geeta Shukla ◽  
D.V.S. Jain ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Ternary Complexes ◽  
In Vivo Studies ◽  
Binary And Ternary Complexes

scholarly journals Molecular Modeling of µ Opioid Receptor Ligands with Various Functional Properties: PZM21, SR-17018, Morphine, and Fentanyl—Simulated Interaction Patterns Confronted with Experimental Data

Molecules ◽  
2020 ◽  
Vol 25 (20) ◽  
pp. 4636 ◽  
Author(s):  
Sabina Podlewska ◽  
Ryszard Bugno ◽  
Lucja Kudla ◽  
Andrzej J. Bojarski ◽  
Ryszard Przewlocki
Keyword(s):  
Molecular Modeling ◽  
G Protein ◽  
Opioid Receptor ◽  
Pearson Correlation ◽  
Interaction Patterns ◽  
Receptor Ligands ◽  
Opioid Receptor Ligands ◽  
Dynamics Simulations

Molecular modeling approaches are an indispensable part of the drug design process. They not only support the process of searching for new ligands of a given receptor, but they also play an important role in explaining particular activity pathways of a compound. In this study, a comprehensive molecular modeling protocol was developed to explain the observed activity profiles of selected µ opioid receptor agents: two G protein-biased µ opioid receptor agonists (PZM21 and SR-17018), unbiased morphine, and the β-arrestin-2-biased agonist, fentanyl. The study involved docking and molecular dynamics simulations carried out for three crystal structures of the target at a microsecond scale, followed by the statistical analysis of ligand–protein contacts. The interaction frequency between the modeled compounds and the subsequent residues of a protein during the simulation was also correlated with the output of in vitro and in vivo tests, resulting in the set of amino acids with the highest Pearson correlation coefficient values. Such indicated positions may serve as a guide for designing new G protein-biased ligands of the µ opioid receptor.

scholarly journals Mutagenesis and Molecular Modeling Reveal Three Key Extracellular Loops of the Membrane Receptor HasR That Are Involved in Hemophore HasA Binding

2007 ◽  
Vol 189 (14) ◽  
pp. 5379-5382 ◽  
Author(s):  
Clément Barjon ◽  
Karine Wecker ◽  
Nadia Izadi-Pruneyre ◽  
Philippe Delepelaire
Keyword(s):  
Molecular Modeling ◽  
Outer Membrane ◽  
Three Dimensional ◽  
Membrane Receptor ◽  
Dimensional Model ◽  
Outer Membrane Receptor ◽  
Three Dimensional Model ◽  
Extracellular Loops

ABSTRACT On the basis of the three-dimensional model of the heme/hemophore TonB-dependent outer membrane receptor HasR, mutants with six-residue deletions in the 11 putative extracellular loops were generated. Although all mutants continued to be active TonB-dependent heme transporters, mutations in three loops abolished hemophore HasA binding both in vivo and in vitro.

scholarly journals Sulfobutyl Ether7 β-Cyclodextrin (SBE7 β-CD) Carbamazepine Complex: Preparation, Characterization, Molecular Modeling, and Evaluation of In Vivo Anti-epileptic Activity

2011 ◽  
Vol 12 (4) ◽  
pp. 1163-1175 ◽  
Author(s):  
Ankitkumar S. Jain ◽  
Abhijit A. Date ◽  
Raghuvir R. S. Pissurlenkar ◽  
Evans C. Coutinho ◽  
Mangal S. Nagarsenker
Keyword(s):  
Molecular Modeling ◽  
Epileptic Activity ◽  
Complex Preparation

N,N′-Ethylene-di-l-Cysteine (EC) complexes of Ga(III) and In(III): Molecular modeling, thermodynamic stability and in vivo studies

1995 ◽  
Vol 22 (2) ◽  
pp. 165-173 ◽  
Author(s):  
Carolyn J. Anderson ◽  
Christy S. John ◽  
Yuejin J. Li ◽  
Robert D. Hancock ◽  
Timothy J. Mccarthy ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Thermodynamic Stability ◽  
In Vivo Studies
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